data_r5t3hsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-11-30 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5t3h 
_cell.length_a      53.8780 
_cell.length_b      56.6400 
_cell.length_c      65.3780 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.978 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.550 
_diffrn_reflns.pdbx_d_res_low    33.517 
_diffrn_reflns.limit_h_max       34 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       36 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       40 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            28284 
_diffrn_reflns.pdbx_number_obs   28284 
# 
_entry.id   5t3h 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5t3h 
_symmetry.space_group_name_H-M   "P 21 21 21" 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 "X,  Y,  Z"           
2 "-X+1/2,  -Y,  Z+1/2" 
3 "X+1/2,  -Y+1/2,  -Z" 
4 "-X,  Y+1/2,  -Z+1/2" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 0  0  4  o 48.64790 1.297243  23.71717       1.260176  23.71717       1.260176  23.71717       1.260176  48.64790 1.297243  48.64790 1.297243  -0.000000      0.000000 
1 1 1 0  0  6  f 480.0736 6.629186  2306.801       63.62275  2306.801       63.62275  2306.801       63.62275  480.0736 6.629186  480.0736 6.629186  0.000000       0.000000 
1 1 1 0  0  8  o 247.3241 3.738423  612.1872       18.48259  612.1872       18.48259  612.1872       18.48259  247.3241 3.738423  247.3241 3.738423  -0.000000      0.000000 
1 1 1 0  0  10 o 404.3428 5.788351  1636.614       46.78808  1636.614       46.78808  1636.614       46.78808  404.3428 5.788351  404.3428 5.788351  0.000000       0.000000 
1 1 1 0  0  12 o 661.3533 9.181886  4380.082       121.3970  4380.082       121.3970  4380.082       121.3970  661.3533 9.181886  661.3533 9.181886  -0.000000      0.000000 
1 1 1 0  0  14 o 511.5526 7.121786  2619.196       72.83173  2619.196       72.83173  2619.196       72.83173  511.5526 7.121786  511.5526 7.121786  0.000000       0.000000 
1 1 1 0  0  16 o 469.7828 6.619693  2208.798       62.16870  2208.798       62.16870  2208.798       62.16870  469.7828 6.619693  469.7828 6.619693  0.000000       0.000000 
1 1 1 0  0  18 o 1058.855 14.26908  11236.57       302.0546  11236.57       302.0546  11236.57       302.0546  1058.855 14.26908  1058.855 14.26908  -0.000000      0.000000 
1 1 1 0  0  20 o 197.0011 4.038687  388.6513       15.89761  388.6513       15.89761  388.6513       15.89761  197.0011 4.038687  197.0011 4.038687  0.000000       0.000000 
1 1 1 0  0  22 o 61.54494 6.342371  39.09777       7.657995  39.09777       7.657995  39.09777       7.657995  61.54494 6.342371  61.54494 6.342371  0.000000       0.000000 
1 1 1 0  0  24 o 166.6476 3.882591  278.2728       12.92488  278.2728       12.92488  278.2728       12.92488  166.6476 3.882591  166.6476 3.882591  0.000000       0.000000 
1 1 1 0  0  26 o 182.0527 4.398534  332.2342       15.99454  332.2342       15.99454  332.2342       15.99454  182.0527 4.398534  182.0527 4.398534  -0.000000      0.000000 
1 1 1 0  0  28 o 336.3699 6.268070  1134.223       42.13512  1134.223       42.13512  1134.223       42.13512  336.3699 6.268070  336.3699 6.268070  -0.000000      0.000000 
1 1 1 0  0  30 o 315.2465 5.528453  996.2825       34.83257  996.2825       34.83257  996.2825       34.83257  315.2465 5.528453  315.2465 5.528453  -0.000000      0.000000 
1 1 1 0  0  32 o 36.84649 19.44640  20.35670       18.90265  20.35670       18.90265  20.35670       18.90265  36.84649 19.44640  36.84649 19.44640  0.000000       0.000000 
1 1 1 0  0  34 o 43.98575 21.86415  29.88880       23.07092  29.88880       23.07092  29.88880       23.07092  43.98575 21.86415  43.98575 21.86415  0.000000       0.000000 
1 1 1 0  0  36 o 18.01999 13.28947  -62.29795      28.27319  -62.29795      28.27319  -62.29795      28.27319  18.01999 13.28947  18.01999 13.28947  -0.000000      0.000000 
1 1 1 0  0  38 o 62.81767 26.98735  62.39489       34.50945  62.39489       34.50945  62.39489       34.50945  62.81767 26.98735  62.81767 26.98735  0.000000       0.000000 
1 1 1 0  0  40 o 52.44041 29.93093  52.18422       48.53295  52.18422       48.53295  52.18422       48.53295  52.44041 29.93093  52.44041 29.93093  -0.000000      0.000000 
1 1 1 0  1  2  o 92.66560 1.203460  85.91817       2.229543  85.91817       2.229543  85.91817       2.229543  92.66560 1.203460  92.66560 1.203460  -0.000000      0.000000 
1 1 1 0  1  3  f 238.9755 2.387016  571.3769       11.40621  571.3769       11.40621  571.3769       11.40621  238.9755 2.387016  238.9755 2.387016  0.000000       0.000000 
1 1 1 0  1  4  o 189.9461 2.050392  360.9597       7.787243  360.9597       7.787243  360.9597       7.787243  189.9461 2.050392  189.9461 2.050392  0.000000       0.000000 
1 1 1 0  1  5  o 177.2661 1.923571  314.3655       6.817877  314.3655       6.817877  314.3655       6.817877  177.2661 1.923571  177.2661 1.923571  0.000000       0.000000 
1 1 1 0  1  6  o 594.3598 6.647955  3536.313       79.00336  3536.313       79.00336  3536.313       79.00336  594.3598 6.647955  594.3598 6.647955  0.000000       0.000000 
1 1 1 0  1  7  o 221.2551 2.424926  489.7562       10.72766  489.7562       10.72766  489.7562       10.72766  221.2551 2.424926  221.2551 2.424926  0.000000       0.000000 
1 1 1 0  1  8  o 372.6387 3.790191  1389.393       28.24088  1389.393       28.24088  1389.393       28.24088  372.6387 3.790191  372.6387 3.790191  0.000000       0.000000 
1 1 1 0  1  9  f 36.86155 1.628519  13.66807       1.195552  13.66807       1.195552  13.66807       1.195552  36.86155 1.628519  36.86155 1.628519  0.000000       0.000000 
1 1 1 0  1  10 o 259.5610 2.851546  674.0974       14.79899  674.0974       14.79899  674.0974       14.79899  259.5610 2.851546  259.5610 2.851546  -0.000000      0.000000 
1 1 1 0  1  11 o 287.1119 3.090087  824.8016       17.73941  824.8016       17.73941  824.8016       17.73941  287.1119 3.090087  287.1119 3.090087  -0.000000      0.000000 
1 1 1 0  1  12 f 319.4615 3.293083  1021.098       21.03525  1021.098       21.03525  1021.098       21.03525  319.4615 3.293083  319.4615 3.293083  -0.000000      0.000000 
1 1 1 0  1  13 o 392.6716 3.934259  1542.714       30.89048  1542.714       30.89048  1542.714       30.89048  392.6716 3.934259  392.6716 3.934259  -0.000000      0.000000 
1 1 1 0  1  14 o 159.3061 2.181350  253.9417       6.947125  253.9417       6.947125  253.9417       6.947125  159.3061 2.181350  159.3061 2.181350  -0.000000      0.000000 
1 1 1 0  1  15 o 551.7077 5.506589  3045.620       60.74696  3045.620       60.74696  3045.620       60.74696  551.7077 5.506589  551.7077 5.506589  -0.000000      0.000000 
1 1 1 0  1  16 o 770.9812 7.442768  5949.389       114.7407  5949.389       114.7407  5949.389       114.7407  770.9812 7.442768  770.9812 7.442768  0.000000       0.000000 
1 1 1 0  1  17 o 309.8862 3.577573  960.8360       22.16618  960.8360       22.16618  960.8360       22.16618  309.8862 3.577573  309.8862 3.577573  0.000000       0.000000 
1 1 1 0  1  18 o 217.5593 2.555358  473.5678       11.11540  473.5678       11.11540  473.5678       11.11540  217.5593 2.555358  217.5593 2.555358  0.000000       0.000000 
1 1 1 0  1  19 o 98.19052 2.884914  96.67815       5.654637  96.67815       5.654637  96.67815       5.654637  98.19052 2.884914  98.19052 2.884914  0.000000       0.000000 
1 1 1 0  1  20 o 116.0443 2.313162  134.8389       5.363828  134.8389       5.363828  134.8389       5.363828  116.0443 2.313162  116.0443 2.313162  -0.000000      0.000000 
1 1 1 0  1  21 o 219.7171 2.912991  483.1322       12.79564  483.1322       12.79564  483.1322       12.79564  219.7171 2.912991  219.7171 2.912991  0.000000       0.000000 
1 1 1 0  1  22 o 16.22618 9.244741  3.489719       4.620646  3.489719       4.620646  3.489719       4.620646  16.22618 9.244741  16.22618 9.244741  -0.000000      0.000000 
1 1 1 0  1  23 o 155.1052 2.897969  240.9198       8.982796  240.9198       8.982796  240.9198       8.982796  155.1052 2.897969  155.1052 2.897969  -0.000000      0.000000 
1 1 1 0  1  24 o 105.5495 3.036265  111.7356       6.397818  111.7356       6.397818  111.7356       6.397818  105.5495 3.036265  105.5495 3.036265  -0.000000      0.000000 
1 1 1 0  1  25 o 370.8535 4.506078  1377.566       33.41083  1377.566       33.41083  1377.566       33.41083  370.8535 4.506078  370.8535 4.506078  0.000000       0.000000 
1 1 1 0  1  26 o 253.3527 3.425811  642.7545       17.35166  642.7545       17.35166  642.7545       17.35166  253.3527 3.425811  253.3527 3.425811  0.000000       0.000000 
1 1 1 0  1  27 o 185.3971 3.584577  344.4482       13.28032  344.4482       13.28032  344.4482       13.28032  185.3971 3.584577  185.3971 3.584577  -0.000000      0.000000 
1 1 1 0  1  28 o 27.74543 13.83023  11.53546       9.241293  11.53546       9.241293  11.53546       9.241293  27.74543 13.83023  27.74543 13.83023  0.000000       0.000000 
1 1 1 0  1  29 o 22.80777 12.94263  7.108687       9.015107  7.108687       9.015107  7.108687       9.015107  22.80777 12.94263  22.80777 12.94263  -0.000000      0.000000 
1 1 1 0  1  30 f 21.43326 13.20921  4.168275       10.79228  4.168275       10.79228  4.168275       10.79228  21.43326 13.20921  21.43326 13.20921  0.000000       0.000000 
1 1 1 0  1  31 o 253.2630 3.880581  642.9161       19.64583  642.9161       19.64583  642.9161       19.64583  253.2630 3.880581  253.2630 3.880581  -0.000000      0.000000 
1 1 1 0  1  32 o 71.58169 8.891642  54.09064       12.40789  54.09064       12.40789  54.09064       12.40789  71.58169 8.891642  71.58169 8.891642  -0.000000      0.000000 
1 1 1 0  1  33 o 245.1878 3.975672  603.1074       19.48426  603.1074       19.48426  603.1074       19.48426  245.1878 3.975672  245.1878 3.975672  0.000000       0.000000 
1 1 1 0  1  34 o 59.27639 16.07917  43.33068       16.44692  43.33068       16.44692  43.33068       16.44692  59.27639 16.07917  59.27639 16.07917  0.000000       0.000000 
1 1 1 0  1  35 o 21.30492 14.53399  -7.011751      18.22409  -7.011751      18.22409  -7.011751      18.22409  21.30492 14.53399  21.30492 14.53399  0.000000       0.000000 
1 1 1 0  1  36 o 39.11531 20.10583  25.26815       19.83970  25.26815       19.83970  25.26815       19.83970  39.11531 20.10583  39.11531 20.10583  -0.000000      0.000000 
1 1 1 0  1  37 o 22.58562 15.32189  -5.428452      19.87201  -5.428452      19.87201  -5.428452      19.87201  22.58562 15.32189  22.58562 15.32189  0.000000       0.000000 
1 1 1 0  1  38 o 37.14882 21.50431  24.16954       25.49434  24.16954       25.49434  24.16954       25.49434  37.14882 21.50431  37.14882 21.50431  -0.000000      0.000000 
1 1 1 0  1  39 o 33.67106 20.76852  17.83634       26.72220  17.83634       26.72220  17.83634       26.72220  33.67106 20.76852  33.67106 20.76852  0.000000       0.000000 
1 1 1 0  2  1  o 129.5374 1.596980  167.8943       4.135963  167.8943       4.135963  167.8943       4.135963  129.5374 1.596980  129.5374 1.596980  0.000000       0.000000 
1 1 1 0  2  2  o 162.6324 1.679269  264.6047       5.460764  264.6047       5.460764  264.6047       5.460764  162.6324 1.679269  162.6324 1.679269  -0.000000      0.000000 
1 1 1 0  2  3  o 130.4672 1.399671  170.2854       3.651280  170.2854       3.651280  170.2854       3.651280  130.4672 1.399671  130.4672 1.399671  0.000000       0.000000 
1 1 1 0  2  4  o 393.0640 3.864521  1545.946       30.37348  1545.946       30.37348  1545.946       30.37348  393.0640 3.864521  393.0640 3.864521  -0.000000      0.000000 
1 1 1 0  2  5  o 105.5118 1.286648  111.3802       2.714226  111.3802       2.714226  111.3802       2.714226  105.5118 1.286648  105.5118 1.286648  -0.000000      0.000000 
1 1 1 0  2  6  o 227.7522 2.440869  518.9341       11.11540  518.9341       11.11540  518.9341       11.11540  227.7522 2.440869  227.7522 2.440869  -0.000000      0.000000 
1 1 1 0  2  7  o 172.3198 1.997616  297.0785       6.882501  297.0785       6.882501  297.0785       6.882501  172.3198 1.997616  172.3198 1.997616  -0.000000      0.000000 
1 1 1 0  2  8  o 178.6293 2.098972  319.2447       7.496434  319.2447       7.496434  319.2447       7.496434  178.6293 2.098972  178.6293 2.098972  0.000000       0.000000 
1 1 1 0  2  9  o 135.2839 1.660550  183.1133       4.491398  183.1133       4.491398  183.1133       4.491398  135.2839 1.660550  135.2839 1.660550  -0.000000      0.000000 
1 1 1 0  2  10 o 102.3259 1.595545  104.7885       3.263534  104.7885       3.263534  104.7885       3.263534  102.3259 1.595545  102.3259 1.595545  -0.000000      0.000000 
1 1 1 0  2  11 o 120.9784 1.843884  146.4713       4.459085  146.4713       4.459085  146.4713       4.459085  120.9784 1.843884  120.9784 1.843884  -0.000000      0.000000 
1 1 1 0  2  12 o 263.1805 2.904443  693.0000       15.28368  693.0000       15.28368  693.0000       15.28368  263.1805 2.904443  263.1805 2.904443  0.000000       0.000000 
1 1 1 0  2  13 o 210.5832 2.501890  443.6790       10.53378  443.6790       10.53378  443.6790       10.53378  210.5832 2.501890  210.5832 2.501890  0.000000       0.000000 
1 1 1 0  2  14 o 254.1222 2.982642  646.1150       15.15443  646.1150       15.15443  646.1150       15.15443  254.1222 2.982642  254.1222 2.982642  0.000000       0.000000 
1 1 1 0  2  15 o 707.3218 6.869816  5006.746       97.16283  5006.746       97.16283  5006.746       97.16283  707.3218 6.869816  707.3218 6.869816  -0.000000      0.000000 
1 1 1 0  2  16 o 928.5074 8.813186  8631.077       163.6290  8631.077       163.6290  8631.077       163.6290  928.5074 8.813186  928.5074 8.813186  -0.000000      0.000000 
1 1 1 0  2  17 o 380.3533 3.968282  1447.458       30.17961  1447.458       30.17961  1447.458       30.17961  380.3533 3.968282  380.3533 3.968282  0.000000       0.000000 
1 1 1 0  2  18 o 468.2925 4.824253  2194.549       45.17247  2194.549       45.17247  2194.549       45.17247  468.2925 4.824253  468.2925 4.824253  -0.000000      0.000000 
1 1 1 0  2  19 o 68.05282 3.027941  46.59421       4.103651  46.59421       4.103651  46.59421       4.103651  68.05282 3.027941  68.05282 3.027941  -0.000000      0.000000 
1 1 1 0  2  20 o 291.3686 3.483316  849.5527       20.29207  849.5527       20.29207  849.5527       20.29207  291.3686 3.483316  291.3686 3.483316  0.000000       0.000000 
1 1 1 0  2  21 o 251.0039 3.232373  630.5405       16.22073  630.5405       16.22073  630.5405       16.22073  251.0039 3.232373  251.0039 3.232373  0.000000       0.000000 
1 1 1 0  2  22 o 136.7668 2.506211  187.2816       6.850189  187.2816       6.850189  187.2816       6.850189  136.7668 2.506211  136.7668 2.506211  0.000000       0.000000 
1 1 1 0  2  23 o 107.6791 2.809976  116.2270       6.042384  116.2270       6.042384  116.2270       6.042384  107.6791 2.809976  107.6791 2.809976  -0.000000      0.000000 
1 1 1 0  2  24 o 132.5690 2.879140  176.0693       7.625682  176.0693       7.625682  176.0693       7.625682  132.5690 2.879140  132.5690 2.879140  -0.000000      0.000000 
1 1 1 0  2  25 o 80.40349 4.306020  65.27068       6.882501  65.27068       6.882501  65.27068       6.882501  80.40349 4.306020  80.40349 4.306020  0.000000       0.000000 
1 1 1 0  2  26 o 223.6146 3.433677  500.8070       15.34830  500.8070       15.34830  500.8070       15.34830  223.6146 3.433677  223.6146 3.433677  -0.000000      0.000000 
1 1 1 0  2  27 o 295.4476 3.966154  874.4331       23.42635  874.4331       23.42635  874.4331       23.42635  295.4476 3.966154  295.4476 3.966154  0.000000       0.000000 
1 1 1 0  2  28 o 210.3064 3.389809  443.0005       14.24969  443.0005       14.24969  443.0005       14.24969  210.3064 3.389809  210.3064 3.389809  0.000000       0.000000 
1 1 1 0  2  29 o 213.7705 3.683037  457.9610       15.73605  457.9610       15.73605  457.9610       15.73605  213.7705 3.683037  213.7705 3.683037  -0.000000      0.000000 
1 1 1 0  2  30 o 106.3220 5.687023  114.3852       12.02014  114.3852       12.02014  114.3852       12.02014  106.3220 5.687023  106.3220 5.687023  0.000000       0.000000 
1 1 1 0  2  31 o 82.74401 7.598374  70.60219       12.37558  70.60219       12.37558  70.60219       12.37558  82.74401 7.598374  82.74401 7.598374  0.000000       0.000000 
1 1 1 0  2  32 o 110.4186 5.843341  123.4973       12.82795  123.4973       12.82795  123.4973       12.82795  110.4186 5.843341  110.4186 5.843341  0.000000       0.000000 
1 1 1 0  2  33 o 37.72236 17.68014  21.74612       14.83131  21.74612       14.83131  21.74612       14.83131  37.72236 17.68014  37.72236 17.68014  0.000000       0.000000 
1 1 1 0  2  34 o 72.63342 11.66515  57.09568       15.86530  57.09568       15.86530  57.09568       15.86530  72.63342 11.66515  72.63342 11.66515  -0.000000      0.000000 
1 1 1 0  2  35 o 57.28986 17.89872  43.03987       17.93328  43.03987       17.93328  43.03987       17.93328  57.28986 17.89872  57.28986 17.89872  0.000000       0.000000 
1 1 1 0  2  36 o 23.58629 15.70098  -1.550986      19.06421  -1.550986      19.06421  -1.550986      19.06421  23.58629 15.70098  23.58629 15.70098  0.000000       0.000000 
1 1 1 0  2  37 o 36.84837 20.53131  22.84473       22.16618  22.84473       22.16618  22.84473       22.16618  36.84837 20.53131  36.84837 20.53131  -0.000000      0.000000 
1 1 1 0  2  38 o 23.53443 16.15645  -7.657995      23.26479  -7.657995      23.26479  -7.657995      23.26479  23.53443 16.15645  23.53443 16.15645  -0.000000      0.000000 
1 1 1 0  2  39 f 20.45098 14.76277  -31.89215      27.17457  -31.89215      27.17457  -31.89215      27.17457  20.45098 14.76277  20.45098 14.76277  0.000000       0.000000 
1 1 1 0  3  1  o 136.3368 1.493520  185.9568       4.071339  185.9568       4.071339  185.9568       4.071339  136.3368 1.493520  136.3368 1.493520  0.000000       0.000000 
1 1 1 0  3  2  o 143.8762 1.550030  207.0890       4.459085  207.0890       4.459085  207.0890       4.459085  143.8762 1.550030  143.8762 1.550030  0.000000       0.000000 
1 1 1 0  3  3  o 83.17178 1.088217  69.21276       1.809484  69.21276       1.809484  69.21276       1.809484  83.17178 1.088217  83.17178 1.088217  0.000000       0.000000 
1 1 1 0  3  4  o 317.5945 3.159744  1009.143       20.06589  1009.143       20.06589  1009.143       20.06589  317.5945 3.159744  317.5945 3.159744  -0.000000      0.000000 
1 1 1 0  3  5  o 296.0632 2.991110  876.9211       17.70709  876.9211       17.70709  876.9211       17.70709  296.0632 2.991110  296.0632 2.991110  -0.000000      0.000000 
1 1 1 0  3  6  o 701.0780 7.798173  4921.183       109.3122  4921.183       109.3122  4921.183       109.3122  701.0780 7.798173  701.0780 7.798173  0.000000       0.000000 
1 1 1 0  3  7  o 217.1595 2.344131  471.7906       10.17835  471.7906       10.17835  471.7906       10.17835  217.1595 2.344131  217.1595 2.344131  -0.000000      0.000000 
1 1 1 0  3  8  o 332.1030 3.372079  1103.559       22.39237  1103.559       22.39237  1103.559       22.39237  332.1030 3.372079  332.1030 3.372079  0.000000       0.000000 
1 1 1 0  3  9  o 156.2648 1.861600  244.3126       5.816198  244.3126       5.816198  244.3126       5.816198  156.2648 1.861600  156.2648 1.861600  -0.000000      0.000000 
1 1 1 0  3  10 o 259.3258 2.847899  672.8696       14.76668  672.8696       14.76668  672.8696       14.76668  259.3258 2.847899  259.3258 2.847899  -0.000000      0.000000 
1 1 1 0  3  11 o 149.1218 1.918359  222.5019       5.719262  222.5019       5.719262  222.5019       5.719262  149.1218 1.918359  149.1218 1.918359  0.000000       0.000000 
1 1 1 0  3  12 o 150.8571 1.928424  227.7042       5.816198  227.7042       5.816198  227.7042       5.816198  150.8571 1.928424  150.8571 1.928424  0.000000       0.000000 
1 1 1 0  3  13 o 68.86442 1.879959  47.53127       2.584977  47.53127       2.584977  47.53127       2.584977  68.86442 1.879959  68.86442 1.879959  -0.000000      0.000000 
1 1 1 0  3  14 o 119.9676 1.994357  144.0478       4.782208  144.0478       4.782208  144.0478       4.782208  119.9676 1.994357  119.9676 1.994357  0.000000       0.000000 
1 1 1 0  3  15 o 678.7478 6.706722  4610.371       91.02351  4610.371       91.02351  4610.371       91.02351  678.7478 6.706722  678.7478 6.706722  0.000000       0.000000 
1 1 1 0  3  16 o 384.4318 4.022871  1478.639       30.92279  1478.639       30.92279  1478.639       30.92279  384.4318 4.022871  384.4318 4.022871  -0.000000      0.000000 
1 1 1 0  3  17 o 223.2260 2.751208  498.5774       12.27864  498.5774       12.27864  498.5774       12.27864  223.2260 2.751208  223.2260 2.751208  -0.000000      0.000000 
1 1 1 0  3  18 o 31.95996 6.226026  11.27696       3.554343  11.27696       3.554343  11.27696       3.554343  31.95996 6.226026  31.95996 6.226026  -0.000000      0.000000 
1 1 1 0  3  19 o 114.4451 2.345602  131.1553       5.363828  131.1553       5.363828  131.1553       5.363828  114.4451 2.345602  114.4451 2.345602  -0.000000      0.000000 
1 1 1 0  3  20 o 401.3347 4.711401  1612.218       37.80529  1612.218       37.80529  1612.218       37.80529  401.3347 4.711401  401.3347 4.711401  0.000000       0.000000 
1 1 1 0  3  21 o 329.7145 4.225381  1088.243       27.85313  1088.243       27.85313  1088.243       27.85313  329.7145 4.225381  329.7145 4.225381  0.000000       0.000000 
1 1 1 0  3  22 o 101.7956 3.101209  103.9484       6.300881  103.9484       6.300881  103.9484       6.300881  101.7956 3.101209  101.7956 3.101209  0.000000       0.000000 
1 1 1 0  3  23 o 144.6159 2.784064  209.4478       8.045741  209.4478       8.045741  209.4478       8.045741  144.6159 2.784064  144.6159 2.784064  -0.000000      0.000000 
1 1 1 0  3  24 o 183.8214 3.130923  338.3735       11.50315  338.3735       11.50315  338.3735       11.50315  183.8214 3.130923  183.8214 3.130923  0.000000       0.000000 
1 1 1 0  3  25 o 79.52721 4.354589  63.88124       6.882501  63.88124       6.882501  63.88124       6.882501  79.52721 4.354589  79.52721 4.354589  -0.000000      0.000000 
1 1 1 0  3  26 o 135.3571 3.214788  183.6626       8.691985  183.6626       8.691985  183.6626       8.691985  135.3571 3.214788  135.3571 3.214788  -0.000000      0.000000 
1 1 1 0  3  27 o 35.68771 12.77003  16.96391       8.304239  16.96391       8.304239  16.96391       8.304239  35.68771 12.77003  35.68771 12.77003  -0.000000      0.000000 
1 1 1 0  3  28 o 91.32620 5.255047  84.39951       9.532103  84.39951       9.532103  84.39951       9.532103  91.32620 5.255047  91.32620 5.255047  -0.000000      0.000000 
1 1 1 0  3  29 o 16.41940 11.08901  -3.780529      10.24297  -3.780529      10.24297  -3.780529      10.24297  16.41940 11.08901  16.41940 11.08901  -0.000000      0.000000 
1 1 1 0  3  30 o 175.7193 3.690528  309.6156       12.95720  309.6156       12.95720  309.6156       12.95720  175.7193 3.690528  175.7193 3.690528  0.000000       0.000000 
1 1 1 0  3  31 o 197.1657 3.829903  389.8145       15.08980  389.8145       15.08980  389.8145       15.08980  197.1657 3.829903  197.1657 3.829903  0.000000       0.000000 
1 1 1 0  3  32 o 69.29556 8.760176  50.76249       11.82627  50.76249       11.82627  50.76249       11.82627  69.29556 8.760176  69.29556 8.760176  0.000000       0.000000 
1 1 1 0  3  33 o 14.38691 10.48131  -27.59463      15.41293  -27.59463      15.41293  -27.59463      15.41293  14.38691 10.48131  14.38691 10.48131  -0.000000      0.000000 
1 1 1 0  3  34 o 38.50937 17.64505  22.68317       14.73437  22.68317       14.73437  22.68317       14.73437  38.50937 17.64505  38.50937 17.64505  0.000000       0.000000 
1 1 1 0  3  35 o 53.78192 19.18047  40.32565       18.77340  40.32565       18.77340  40.32565       18.77340  53.78192 19.18047  53.78192 19.18047  0.000000       0.000000 
1 1 1 0  3  36 o 23.98275 15.41005  3.360470       16.28536  3.360470       16.28536  3.360470       16.28536  23.98275 15.41005  23.98275 15.41005  0.000000       0.000000 
1 1 1 0  3  37 o 127.4760 9.130506  169.5422       23.03861  169.5422       23.03861  169.5422       23.03861  127.4760 9.130506  127.4760 9.130506  0.000000       0.000000 
1 1 1 0  3  38 o 16.61678 12.21618  -44.68779      23.13554  -44.68779      23.13554  -44.68779      23.13554  16.61678 12.21618  16.61678 12.21618  0.000000       0.000000 
1 1 1 0  4  0  o 388.5327 5.437200  1510.952       42.23206  1510.952       42.23206  1510.952       42.23206  388.5327 5.437200  388.5327 5.437200  -0.000000      0.000000 
1 1 1 0  4  1  o 540.0161 5.176852  2918.633       55.90013  2918.633       55.90013  2918.633       55.90013  540.0161 5.176852  540.0161 5.176852  0.000000       0.000000 
1 1 1 0  4  2  o 265.3589 2.697786  704.4708       14.31431  704.4708       14.31431  704.4708       14.31431  265.3589 2.697786  265.3589 2.697786  -0.000000      0.000000 
1 1 1 0  4  3  o 108.9742 1.349597  118.8120       2.940411  118.8120       2.940411  118.8120       2.940411  108.9742 1.349597  108.9742 1.349597  -0.000000      0.000000 
1 1 1 0  4  4  o 177.8125 1.944934  316.3043       6.914814  316.3043       6.914814  316.3043       6.914814  177.8125 1.944934  177.8125 1.944934  -0.000000      0.000000 
1 1 1 0  4  5  o 122.8521 1.460208  150.9950       3.586656  150.9950       3.586656  150.9950       3.586656  122.8521 1.460208  122.8521 1.460208  0.000000       0.000000 
1 1 1 0  4  6  o 263.4376 2.705206  694.2925       14.24969  694.2925       14.24969  694.2925       14.24969  263.4376 2.705206  263.4376 2.705206  -0.000000      0.000000 
1 1 1 0  4  7  o 322.5337 3.301788  1040.841       21.29375  1040.841       21.29375  1040.841       21.29375  322.5337 3.301788  322.5337 3.301788  0.000000       0.000000 
1 1 1 0  4  8  o 27.31590 2.339580  7.625682       1.260176  7.625682       1.260176  7.625682       1.260176  27.31590 2.339580  27.31590 2.339580  0.000000       0.000000 
1 1 1 0  4  9  o 310.8957 3.279894  967.1369       20.38901  967.1369       20.38901  967.1369       20.38901  310.8957 3.279894  310.8957 3.279894  -0.000000      0.000000 
1 1 1 0  4  10 o 163.3283 1.949307  266.8989       6.365506  266.8989       6.365506  266.8989       6.365506  163.3283 1.949307  163.3283 1.949307  -0.000000      0.000000 
1 1 1 0  4  11 o 358.4795 3.669433  1285.832       26.30214  1285.832       26.30214  1285.832       26.30214  358.4795 3.669433  358.4795 3.669433  -0.000000      0.000000 
1 1 1 0  4  12 o 448.1512 4.536205  2009.626       40.64877  2009.626       40.64877  2009.626       40.64877  448.1512 4.536205  448.1512 4.536205  -0.000000      0.000000 
1 1 1 0  4  13 o 146.1107 2.013311  213.6160       5.880823  213.6160       5.880823  213.6160       5.880823  146.1107 2.013311  146.1107 2.013311  -0.000000      0.000000 
1 1 1 0  4  14 o 258.5510 2.912729  668.7982       15.05749  668.7982       15.05749  668.7982       15.05749  258.5510 2.912729  258.5510 2.912729  0.000000       0.000000 
1 1 1 0  4  15 o 364.7348 3.783749  1330.940       27.59463  1330.940       27.59463  1330.940       27.59463  364.7348 3.783749  364.7348 3.783749  0.000000       0.000000 
1 1 1 0  4  16 o 403.6216 4.227983  1629.990       34.12170  1629.990       34.12170  1629.990       34.12170  403.6216 4.227983  403.6216 4.227983  0.000000       0.000000 
1 1 1 0  4  17 o 286.3449 3.115313  820.3425       17.83634  820.3425       17.83634  820.3425       17.83634  286.3449 3.115313  286.3449 3.115313  0.000000       0.000000 
1 1 1 0  4  18 o 273.1068 3.059265  746.2830       16.70542  746.2830       16.70542  746.2830       16.70542  273.1068 3.059265  273.1068 3.059265  -0.000000      0.000000 
1 1 1 0  4  19 o 78.74226 2.901591  62.26563       4.556022  62.26563       4.556022  62.26563       4.556022  78.74226 2.901591  78.74226 2.901591  -0.000000      0.000000 
1 1 1 0  4  20 o 212.3884 2.876579  451.4339       12.21402  451.4339       12.21402  451.4339       12.21402  212.3884 2.876579  212.3884 2.876579  -0.000000      0.000000 
1 1 1 0  4  21 o 29.49383 9.155957  10.88922       4.717583  10.88922       4.717583  10.88922       4.717583  29.49383 9.155957  29.49383 9.155957  0.000000       0.000000 
1 1 1 0  4  22 o 128.6623 2.639442  165.7940       6.785565  165.7940       6.785565  165.7940       6.785565  128.6623 2.639442  128.6623 2.639442  -0.000000      0.000000 
1 1 1 0  4  23 o 127.0528 2.647500  161.6903       6.720941  161.6903       6.720941  161.6903       6.720941  127.0528 2.647500  127.0528 2.647500  0.000000       0.000000 
1 1 1 0  4  24 o 178.7348 2.758411  319.8263       9.855226  319.8263       9.855226  319.8263       9.855226  178.7348 2.758411  178.7348 2.758411  0.000000       0.000000 
1 1 1 0  4  25 o 16.68794 10.18875  2.649601       6.300881  2.649601       6.300881  2.649601       6.300881  16.68794 10.18875  16.68794 10.18875  0.000000       0.000000 
1 1 1 0  4  26 o 16.12797 10.24826  1.195552       7.011751  1.195552       7.011751  1.195552       7.011751  16.12797 10.24826  16.12797 10.24826  0.000000       0.000000 
1 1 1 0  4  27 o 268.9410 3.744176  724.5045       20.13051  724.5045       20.13051  724.5045       20.13051  268.9410 3.744176  268.9410 3.744176  -0.000000      0.000000 
1 1 1 0  4  28 o 381.6548 4.747033  1459.866       36.22199  1459.866       36.22199  1459.866       36.22199  381.6548 4.747033  381.6548 4.747033  -0.000000      0.000000 
1 1 1 0  4  29 o 84.97043 5.757841  73.41335       9.693664  73.41335       9.693664  73.41335       9.693664  84.97043 5.757841  84.97043 5.757841  -0.000000      0.000000 
1 1 1 0  4  30 o 24.30551 14.15265  7.625682       11.14771  7.625682       11.14771  7.625682       11.14771  24.30551 14.15265  24.30551 14.15265  0.000000       0.000000 
1 1 1 0  4  31 o 12.31294 9.037939  -25.07428      12.27864  -25.07428      12.27864  -25.07428      12.27864  12.31294 9.037939  12.31294 9.037939  0.000000       0.000000 
1 1 1 0  4  32 o 20.75395 13.66184  -0.9370542     13.86194  -0.9370542     13.86194  -0.9370542     13.86194  20.75395 13.66184  20.75395 13.66184  -0.000000      0.000000 
1 1 1 0  4  33 o 27.55445 16.45524  9.338230       15.70374  9.338230       15.70374  9.338230       15.70374  27.55445 16.45524  27.55445 16.45524  -0.000000      0.000000 
1 1 1 0  4  34 o 104.4465 7.598059  112.0265       15.70374  112.0265       15.70374  112.0265       15.70374  104.4465 7.598059  104.4465 7.598059  0.000000       0.000000 
1 1 1 0  4  35 o 124.8591 7.959530  160.2363       19.71045  160.2363       19.71045  160.2363       19.71045  124.8591 7.959530  124.8591 7.959530  -0.000000      0.000000 
1 1 1 0  4  36 o 28.73664 18.06375  8.336551       21.19681  8.336551       21.19681  8.336551       21.19681  28.73664 18.06375  28.73664 18.06375  -0.000000      0.000000 
1 1 1 0  4  37 o 26.92971 17.51941  3.748217       22.00462  3.748217       22.00462  3.748217       22.00462  26.92971 17.51941  26.92971 17.51941  0.000000       0.000000 
1 1 1 0  4  38 o 25.88033 17.28102  -0.1938733     23.52329  -0.1938733     23.52329  -0.1938733     23.52329  25.88033 17.28102  25.88033 17.28102  0.000000       0.000000 
1 1 1 0  5  1  o 293.4495 2.962682  861.5082       17.38397  861.5082       17.38397  861.5082       17.38397  293.4495 2.962682  293.4495 2.962682  -0.000000      0.000000 
1 1 1 0  5  2  o 69.12552 1.122524  47.82208       1.550986  47.82208       1.550986  47.82208       1.550986  69.12552 1.122524  69.12552 1.122524  0.000000       0.000000 
1 1 1 0  5  3  o 371.3193 3.729653  1379.473       27.69157  1379.473       27.69157  1379.473       27.69157  371.3193 3.729653  371.3193 3.729653  0.000000       0.000000 
1 1 1 0  5  4  o 293.5361 3.038917  862.0253       17.83634  862.0253       17.83634  862.0253       17.83634  293.5361 3.038917  293.5361 3.038917  0.000000       0.000000 
1 1 1 0  5  5  o 680.0304 7.590400  4630.373       103.2052  4630.373       103.2052  4630.373       103.2052  680.0304 7.590400  680.0304 7.590400  -0.000000      0.000000 
1 1 1 0  5  6  o 484.7941 4.759941  2352.006       46.14184  2352.006       46.14184  2352.006       46.14184  484.7941 4.759941  484.7941 4.759941  0.000000       0.000000 
1 1 1 0  5  7  o 218.3266 2.338994  476.8960       10.21066  476.8960       10.21066  476.8960       10.21066  218.3266 2.338994  218.3266 2.338994  0.000000       0.000000 
1 1 1 0  5  8  o 233.9151 2.487088  547.4335       11.63240  547.4335       11.63240  547.4335       11.63240  233.9151 2.487088  233.9151 2.487088  0.000000       0.000000 
1 1 1 0  5  9  o 184.9711 2.131828  342.3156       7.884180  342.3156       7.884180  342.3156       7.884180  184.9711 2.131828  184.9711 2.131828  0.000000       0.000000 
1 1 1 0  5  10 o 194.5262 2.268056  378.6022       8.821234  378.6022       8.821234  378.6022       8.821234  194.5262 2.268056  194.5262 2.268056  -0.000000      0.000000 
1 1 1 0  5  11 o 353.1163 3.684011  1247.607       26.01133  1247.607       26.01133  1247.607       26.01133  353.1163 3.684011  353.1163 3.684011  -0.000000      0.000000 
1 1 1 0  5  12 o 695.8009 6.797787  4845.831       94.57786  4845.831       94.57786  4845.831       94.57786  695.8009 6.797787  695.8009 6.797787  -0.000000      0.000000 
1 1 1 0  5  13 o 564.6201 5.598158  3190.055       63.20269  3190.055       63.20269  3190.055       63.20269  564.6201 5.598158  564.6201 5.598158  0.000000       0.000000 
1 1 1 0  5  14 o 269.2973 3.120606  725.5708       16.80235  725.5708       16.80235  725.5708       16.80235  269.2973 3.120606  269.2973 3.120606  0.000000       0.000000 
1 1 1 0  5  15 o 654.7714 6.429079  4290.448       84.17332  4290.448       84.17332  4290.448       84.17332  654.7714 6.429079  654.7714 6.429079  0.000000       0.000000 
1 1 1 0  5  16 o 311.8597 3.383806  973.0500       21.09988  973.0500       21.09988  973.0500       21.09988  311.8597 3.383806  311.8597 3.383806  -0.000000      0.000000 
1 1 1 0  5  17 o 464.7172 4.621356  2161.009       42.94293  2161.009       42.94293  2161.009       42.94293  464.7172 4.621356  464.7172 4.621356  0.000000       0.000000 
1 1 1 0  5  18 o 151.1733 2.020679  228.6736       6.107008  228.6736       6.107008  228.6736       6.107008  151.1733 2.020679  151.1733 2.020679  0.000000       0.000000 
1 1 1 0  5  19 o 202.1981 2.621785  409.1049       10.59841  409.1049       10.59841  409.1049       10.59841  202.1981 2.621785  202.1981 2.621785  -0.000000      0.000000 
1 1 1 0  5  20 o 372.8252 4.339079  1391.299       32.34452  1391.299       32.34452  1391.299       32.34452  372.8252 4.339079  372.8252 4.339079  -0.000000      0.000000 
1 1 1 0  5  21 o 312.8087 3.725044  979.3508       23.29711  979.3508       23.29711  979.3508       23.29711  312.8087 3.725044  312.8087 3.725044  -0.000000      0.000000 
1 1 1 0  5  22 f 88.94838 3.334120  79.48805       5.913135  79.48805       5.913135  79.48805       5.913135  88.94838 3.334120  88.94838 3.334120  -0.000000      0.000000 
1 1 1 0  5  23 o 13.75791 8.821655  0.5816199      5.299203  0.5816199      5.299203  0.5816199      5.299203  13.75791 8.821655  13.75791 8.821655  0.000000       0.000000 
1 1 1 0  5  24 o 57.54430 5.365272  34.02476       6.074697  34.02476       6.074697  34.02476       6.074697  57.54430 5.365272  57.54430 5.365272  0.000000       0.000000 
1 1 1 0  5  25 f 141.4541 3.087064  200.4973       8.724298  200.4973       8.724298  200.4973       8.724298  141.4541 3.087064  141.4541 3.087064  -0.000000      0.000000 
1 1 1 0  5  26 o 246.8223 3.451066  610.1193       17.02854  610.1193       17.02854  610.1193       17.02854  246.8223 3.451066  246.8223 3.451066  0.000000       0.000000 
1 1 1 0  5  27 o 172.9727 3.711890  299.9220       12.82795  299.9220       12.82795  299.9220       12.82795  172.9727 3.711890  172.9727 3.711890  0.000000       0.000000 
1 1 1 0  5  28 o 112.7115 4.487658  127.8594       10.08141  127.8594       10.08141  127.8594       10.08141  112.7115 4.487658  112.7115 4.487658  0.000000       0.000000 
1 1 1 0  5  29 o 90.17909 5.726714  82.55770       10.24297  82.55770       10.24297  82.55770       10.24297  90.17909 5.726714  90.17909 5.726714  0.000000       0.000000 
1 1 1 0  5  30 o 180.4193 4.114992  326.5796       14.83131  326.5796       14.83131  326.5796       14.83131  180.4193 4.114992  180.4193 4.114992  0.000000       0.000000 
1 1 1 0  5  31 o 118.3055 4.907206  141.0751       11.56777  141.0751       11.56777  141.0751       11.56777  118.3055 4.907206  118.3055 4.907206  0.000000       0.000000 
1 1 1 0  5  32 o 48.66071 15.90942  30.82585       13.66807  30.82585       13.66807  30.82585       13.66807  48.66071 15.90942  48.66071 15.90942  0.000000       0.000000 
1 1 1 0  5  33 o 36.78055 17.13808  20.64750       13.92656  20.64750       13.92656  20.64750       13.92656  36.78055 17.13808  36.78055 17.13808  0.000000       0.000000 
1 1 1 0  5  34 o 49.59866 19.63255  35.73731       18.67646  35.73731       18.67646  35.73731       18.67646  49.59866 19.63255  49.59866 19.63255  0.000000       0.000000 
1 1 1 0  5  35 o 31.45621 18.40511  14.34662       18.99958  14.34662       18.99958  14.34662       18.99958  31.45621 18.40511  31.45621 18.40511  0.000000       0.000000 
1 1 1 0  5  36 o 21.92654 15.01328  -7.561058      19.80739  -7.561058      19.80739  -7.561058      19.80739  21.92654 15.01328  21.92654 15.01328  0.000000       0.000000 
1 1 1 0  5  37 o 119.3834 10.31033  150.9303       24.26647  150.9303       24.26647  150.9303       24.26647  119.3834 10.31033  119.3834 10.31033  -0.000000      0.000000 
1 1 1 0  5  38 o 35.25526 20.35557  21.42300       22.74780  21.42300       22.74780  21.42300       22.74780  35.25526 20.35557  35.25526 20.35557  -0.000000      0.000000 
1 1 1 0  6  0  o 748.3677 14.37030  5614.958       214.9085  5614.958       214.9085  5614.958       214.9085  748.3677 14.37030  748.3677 14.37030  -0.000000      0.000000 
1 1 1 0  6  1  o 58.35564 1.080565  34.08938       1.260176  34.08938       1.260176  34.08938       1.260176  58.35564 1.080565  58.35564 1.080565  0.000000       0.000000 
1 1 1 0  6  2  o 736.7083 7.069541  5432.846       104.1423  5432.846       104.1423  5432.846       104.1423  736.7083 7.069541  736.7083 7.069541  -0.000000      0.000000 
1 1 1 0  6  3  o 48.18502 1.242415  23.26479       1.195552  23.26479       1.195552  23.26479       1.195552  48.18502 1.242415  48.18502 1.242415  0.000000       0.000000 
1 1 1 0  6  4  o 24.14039 1.689849  5.913135       0.8078053 5.913135       0.8078053 5.913135       0.8078053 24.14039 1.689849  24.14039 1.689849  -0.000000      0.000000 
1 1 1 0  6  5  o 240.5803 2.552525  579.0672       12.27864  579.0672       12.27864  579.0672       12.27864  240.5803 2.552525  240.5803 2.552525  -0.000000      0.000000 
1 1 1 0  6  6  o 258.5690 2.712423  668.9274       14.02350  668.9274       14.02350  668.9274       14.02350  258.5690 2.712423  258.5690 2.712423  0.000000       0.000000 
1 1 1 0  6  7  o 339.7806 3.481380  1155.226       23.65254  1155.226       23.65254  1155.226       23.65254  339.7806 3.481380  339.7806 3.481380  0.000000       0.000000 
1 1 1 0  6  8  o 339.9231 3.470408  1156.163       23.58792  1156.163       23.58792  1156.163       23.58792  339.9231 3.470408  339.9231 3.470408  0.000000       0.000000 
1 1 1 0  6  9  o 92.30447 1.488626  85.27193       2.746538  85.27193       2.746538  85.27193       2.746538  92.30447 1.488626  92.30447 1.488626  -0.000000      0.000000 
1 1 1 0  6  10 o 390.1411 3.997097  1523.036       31.18129  1523.036       31.18129  1523.036       31.18129  390.1411 3.997097  390.1411 3.997097  0.000000       0.000000 
1 1 1 0  6  11 o 252.0972 2.814199  635.8397       14.18506  635.8397       14.18506  635.8397       14.18506  252.0972 2.814199  252.0972 2.814199  -0.000000      0.000000 
1 1 1 0  6  12 o 452.2362 4.552392  2046.332       41.16576  2046.332       41.16576  2046.332       41.16576  452.2362 4.552392  452.2362 4.552392  0.000000       0.000000 
1 1 1 0  6  13 o 491.6524 4.913797  2418.537       48.30676  2418.537       48.30676  2418.537       48.30676  491.6524 4.913797  491.6524 4.913797  -0.000000      0.000000 
1 1 1 0  6  14 o 394.7827 4.064726  1559.291       32.08603  1559.291       32.08603  1559.291       32.08603  394.7827 4.064726  394.7827 4.064726  0.000000       0.000000 
1 1 1 0  6  15 o 12.90294 7.443040  2.132606       3.037348  2.132606       3.037348  2.132606       3.037348  12.90294 7.443040  12.90294 7.443040  0.000000       0.000000 
1 1 1 0  6  16 o 504.1084 5.064869  2542.939       51.05330  2542.939       51.05330  2542.939       51.05330  504.1084 5.064869  504.1084 5.064869  -0.000000      0.000000 
1 1 1 0  6  17 o 149.1351 2.341264  222.5988       6.979438  222.5988       6.979438  222.5988       6.979438  149.1351 2.341264  149.1351 2.341264  -0.000000      0.000000 
1 1 1 0  6  18 o 83.32484 2.545229  69.63282       4.232900  69.63282       4.232900  69.63282       4.232900  83.32484 2.545229  83.32484 2.545229  0.000000       0.000000 
1 1 1 0  6  19 o 19.11905 8.891986  5.363828       3.748217  5.363828       3.748217  5.363828       3.748217  19.11905 8.891986  19.11905 8.891986  0.000000       0.000000 
1 1 1 0  6  20 o 62.07482 3.140282  38.83928       3.877466  38.83928       3.877466  38.83928       3.877466  62.07482 3.140282  62.07482 3.140282  -0.000000      0.000000 
1 1 1 0  6  21 o 56.78777 4.082220  32.76458       4.588334  32.76458       4.588334  32.76458       4.588334  56.78777 4.082220  56.78777 4.082220  -0.000000      0.000000 
1 1 1 0  6  22 o 93.79025 3.177537  88.30927       5.945447  88.30927       5.945447  88.30927       5.945447  93.79025 3.177537  93.79025 3.177537  0.000000       0.000000 
1 1 1 0  6  23 o 264.0192 3.532249  697.8792       18.64415  697.8792       18.64415  697.8792       18.64415  264.0192 3.532249  264.0192 3.532249  -0.000000      0.000000 
1 1 1 0  6  24 o 61.24255 5.052585  38.32228       6.107008  38.32228       6.107008  38.32228       6.107008  61.24255 5.052585  61.24255 5.052585  0.000000       0.000000 
1 1 1 0  6  25 o 134.3769 3.346996  181.0453       8.982796  181.0453       8.982796  181.0453       8.982796  134.3769 3.346996  134.3769 3.346996  -0.000000      0.000000 
1 1 1 0  6  26 o 35.13164 12.71539  16.51154       8.174990  16.51154       8.174990  16.51154       8.174990  35.13164 12.71539  35.13164 12.71539  0.000000       0.000000 
1 1 1 0  6  27 o 62.03578 6.234341  39.74403       7.593370  39.74403       7.593370  39.74403       7.593370  62.03578 6.234341  62.03578 6.234341  0.000000       0.000000 
1 1 1 0  6  28 o 152.9543 3.701760  234.6513       11.30927  234.6513       11.30927  234.6513       11.30927  152.9543 3.701760  152.9543 3.701760  0.000000       0.000000 
1 1 1 0  6  29 o 38.50426 13.33176  19.54889       9.241293  19.54889       9.241293  19.54889       9.241293  38.50426 13.33176  38.50426 13.33176  0.000000       0.000000 
1 1 1 0  6  30 o 301.4700 3.951185  910.7844       23.81410  910.7844       23.81410  910.7844       23.81410  301.4700 3.951185  301.4700 3.951185  0.000000       0.000000 
1 1 1 0  6  31 o 80.62514 8.209018  67.53252       12.98951  67.53252       12.98951  67.53252       12.98951  80.62514 8.209018  80.62514 8.209018  0.000000       0.000000 
1 1 1 0  6  32 o 24.17460 15.00530  5.234579       14.12044  5.234579       14.12044  5.234579       14.12044  24.17460 15.00530  24.17460 15.00530  0.000000       0.000000 
1 1 1 0  6  33 o 20.83236 13.96458  -3.715904      15.70374  -3.715904      15.70374  -3.715904      15.70374  20.83236 13.96458  20.83236 13.96458  0.000000       0.000000 
1 1 1 0  6  34 o 23.00655 15.21326  -1.033991      17.44860  -1.033991      17.44860  -1.033991      17.44860  23.00655 15.21326  23.00655 15.21326  0.000000       0.000000 
1 1 1 0  6  35 o 64.11572 16.10106  50.21318       17.83634  50.21318       17.83634  50.21318       17.83634  64.11572 16.10106  64.11572 16.10106  0.000000       0.000000 
1 1 1 0  6  36 f 23.42076 15.33641  1.066303       17.19010  1.066303       17.19010  1.066303       17.19010  23.42076 15.33641  23.42076 15.33641  0.000000       0.000000 
1 1 1 0  6  37 o 61.57221 21.61024  55.09232       24.07260  55.09232       24.07260  55.09232       24.07260  61.57221 21.61024  61.57221 21.61024  0.000000       0.000000 
1 1 1 0  6  38 o 125.9072 11.02968  170.3500       27.36844  170.3500       27.36844  170.3500       27.36844  125.9072 11.02968  125.9072 11.02968  -0.000000      0.000000 
1 1 1 0  7  1  o 192.8819 2.144893  372.2044       8.271927  372.2044       8.271927  372.2044       8.271927  192.8819 2.144893  192.8819 2.144893  0.000000       0.000000 
1 1 1 0  7  2  o 374.8760 3.802051  1406.163       28.49937  1406.163       28.49937  1406.163       28.49937  374.8760 3.802051  374.8760 3.802051  0.000000       0.000000 
1 1 1 0  7  3  o 403.4930 4.085082  1629.182       32.95846  1629.182       32.95846  1629.182       32.95846  403.4930 4.085082  403.4930 4.085082  0.000000       0.000000 
1 1 1 0  7  4  o 198.7572 2.227854  395.2430       8.853546  395.2430       8.853546  395.2430       8.853546  198.7572 2.227854  198.7572 2.227854  -0.000000      0.000000 
1 1 1 0  7  5  o 625.0355 6.083400  3911.587       76.03064  3911.587       76.03064  3911.587       76.03064  625.0355 6.083400  625.0355 6.083400  0.000000       0.000000 
1 1 1 0  7  6  o 308.2436 3.208483  950.6899       19.77507  950.6899       19.77507  950.6899       19.77507  308.2436 3.208483  308.2436 3.208483  -0.000000      0.000000 
1 1 1 0  7  7  o 131.0381 1.665061  171.8040       4.362149  171.8040       4.362149  171.8040       4.362149  131.0381 1.665061  131.0381 1.665061  0.000000       0.000000 
1 1 1 0  7  8  o 182.3966 2.082164  332.8481       7.593370  332.8481       7.593370  332.8481       7.593370  182.3966 2.082164  182.3966 2.082164  0.000000       0.000000 
1 1 1 0  7  9  o 379.0654 3.858088  1437.764       29.24255  1437.764       29.24255  1437.764       29.24255  379.0654 3.858088  379.0654 3.858088  0.000000       0.000000 
1 1 1 0  7  10 o 30.63141 3.228374  9.693664       1.938733  9.693664       1.938733  9.693664       1.938733  30.63141 3.228374  30.63141 3.228374  0.000000       0.000000 
1 1 1 0  7  11 o 196.4699 2.336128  386.1956       9.176668  386.1956       9.176668  386.1956       9.176668  196.4699 2.336128  196.4699 2.336128  0.000000       0.000000 
1 1 1 0  7  12 o 239.0886 2.683436  571.8939       12.82795  571.8939       12.82795  571.8939       12.82795  239.0886 2.683436  239.0886 2.683436  -0.000000      0.000000 
1 1 1 0  7  13 o 688.5388 6.726319  4744.305       92.60680  4744.305       92.60680  4744.305       92.60680  688.5388 6.726319  688.5388 6.726319  0.000000       0.000000 
1 1 1 0  7  14 o 93.81474 1.827002  88.11541       3.425095  88.11541       3.425095  88.11541       3.425095  93.81474 1.827002  93.81474 1.827002  0.000000       0.000000 
1 1 1 0  7  15 o 490.3520 4.992781  2405.968       48.95301  2405.968       48.95301  2405.968       48.95301  490.3520 4.992781  490.3520 4.992781  0.000000       0.000000 
1 1 1 0  7  16 o 81.64578 2.279552  66.82166       3.715904  66.82166       3.715904  66.82166       3.715904  81.64578 2.279552  81.64578 2.279552  -0.000000      0.000000 
1 1 1 0  7  17 o 588.6231 5.929965  3468.102       69.79438  3468.102       69.79438  3468.102       69.79438  588.6231 5.929965  588.6231 5.929965  0.000000       0.000000 
1 1 1 0  7  18 o 529.5583 5.938658  2807.350       62.87957  2807.350       62.87957  2807.350       62.87957  529.5583 5.938658  529.5583 5.938658  0.000000       0.000000 
1 1 1 0  7  19 o 199.2011 2.880558  397.1494       11.47084  397.1494       11.47084  397.1494       11.47084  199.2011 2.880558  199.2011 2.880558  -0.000000      0.000000 
1 1 1 0  7  20 o 207.3300 3.079543  430.2694       12.76332  430.2694       12.76332  430.2694       12.76332  207.3300 3.079543  207.3300 3.079543  0.000000       0.000000 
1 1 1 0  7  21 o 14.62712 9.035751  1.777172       5.073017  1.777172       5.073017  1.777172       5.073017  14.62712 9.035751  14.62712 9.035751  0.000000       0.000000 
1 1 1 0  7  22 o 199.1887 3.230059  397.2787       12.86026  397.2787       12.86026  397.2787       12.86026  199.1887 3.230059  199.1887 3.230059  -0.000000      0.000000 
1 1 1 0  7  23 o 71.46165 4.397781  51.69954       6.236257  51.69954       6.236257  51.69954       6.236257  71.46165 4.397781  71.46165 4.397781  0.000000       0.000000 
1 1 1 0  7  24 o 258.1965 3.655900  667.5704       18.87033  667.5704       18.87033  667.5704       18.87033  258.1965 3.655900  258.1965 3.655900  0.000000       0.000000 
1 1 1 0  7  25 o 212.6839 3.344222  453.0496       14.21737  453.0496       14.21737  453.0496       14.21737  212.6839 3.344222  212.6839 3.344222  0.000000       0.000000 
1 1 1 0  7  26 o 21.87455 11.68134  7.011751       6.882501  7.011751       6.882501  7.011751       6.882501  21.87455 11.68134  21.87455 11.68134  0.000000       0.000000 
1 1 1 0  7  27 o 109.1875 4.514890  120.0076       9.822913  120.0076       9.822913  120.0076       9.822913  109.1875 4.514890  109.1875 4.514890  0.000000       0.000000 
1 1 1 0  7  28 o 28.22155 14.04964  11.98783       9.532103  11.98783       9.532103  11.98783       9.532103  28.22155 14.04964  28.22155 14.04964  0.000000       0.000000 
1 1 1 0  7  29 o 79.16360 7.427950  64.65674       11.56777  64.65674       11.56777  64.65674       11.56777  79.16360 7.427950  79.16360 7.427950  0.000000       0.000000 
1 1 1 0  7  30 o 158.0746 4.309942  250.9366       13.60344  250.9366       13.60344  250.9366       13.60344  158.0746 4.309942  158.0746 4.309942  -0.000000      0.000000 
1 1 1 0  7  31 o 100.7362 6.782467  103.4637       13.53882  103.4637       13.53882  103.4637       13.53882  100.7362 6.782467  100.7362 6.782467  0.000000       0.000000 
1 1 1 0  7  32 f 209.7076 4.341561  441.6110       18.19178  441.6110       18.19178  441.6110       18.19178  209.7076 4.341561  209.7076 4.341561  0.000000       0.000000 
1 1 1 0  7  33 o 87.45100 8.362477  79.55267       14.37893  79.55267       14.37893  79.55267       14.37893  87.45100 8.362477  87.45100 8.362477  0.000000       0.000000 
1 1 1 0  7  34 o 18.27843 12.98750  -18.93496      18.54721  -18.93496      18.54721  -18.93496      18.54721  18.27843 12.98750  18.27843 12.98750  0.000000       0.000000 
1 1 1 0  7  35 o 81.26699 13.82344  73.70415       20.71213  73.70415       20.71213  73.70415       20.71213  81.26699 13.82344  81.26699 13.82344  -0.000000      0.000000 
1 1 1 0  7  36 o 163.2852 6.343337  271.2610       20.64750  271.2610       20.64750  271.2610       20.64750  163.2852 6.343337  163.2852 6.343337  -0.000000      0.000000 
1 1 1 0  7  37 o 27.15245 18.06943  0.9693664      25.20353  0.9693664      25.20353  0.9693664      25.20353  27.15245 18.06943  27.15245 18.06943  -0.000000      0.000000 
1 1 1 0  7  38 o 123.2379 11.93930  165.6001       28.91943  165.6001       28.91943  165.6001       28.91943  123.2379 11.93930  123.2379 11.93930  0.000000       0.000000 
1 1 1 0  8  0  o 94.98489 1.992020  90.34495       3.780529  90.34495       3.780529  90.34495       3.780529  94.98489 1.992020  94.98489 1.992020  -0.000000      0.000000 
1 1 1 0  8  1  o 118.3579 1.584061  140.1704       3.748217  140.1704       3.748217  140.1704       3.748217  118.3579 1.584061  118.3579 1.584061  0.000000       0.000000 
1 1 1 0  8  2  o 627.8337 6.156686  3946.807       77.29082  3946.807       77.29082  3946.807       77.29082  627.8337 6.156686  627.8337 6.156686  -0.000000      0.000000 
1 1 1 0  8  3  o 58.68208 1.544136  34.50945       1.809484  34.50945       1.809484  34.50945       1.809484  58.68208 1.544136  58.68208 1.544136  0.000000       0.000000 
1 1 1 0  8  4  o 446.6171 4.475783  1996.249       39.97021  1996.249       39.97021  1996.249       39.97021  446.6171 4.475783  446.6171 4.475783  0.000000       0.000000 
1 1 1 0  8  5  o 340.7514 3.504666  1161.818       23.87873  1161.818       23.87873  1161.818       23.87873  340.7514 3.504666  340.7514 3.504666  -0.000000      0.000000 
1 1 1 0  8  6  o 93.88136 1.532520  88.21235       2.875787  88.21235       2.875787  88.21235       2.875787  93.88136 1.532520  93.88136 1.532520  0.000000       0.000000 
1 1 1 0  8  7  o 268.7332 2.910550  722.5657       15.63911  722.5657       15.63911  722.5657       15.63911  268.7332 2.910550  268.7332 2.910550  0.000000       0.000000 
1 1 1 0  8  8  o 386.7311 3.952944  1496.508       30.56735  1496.508       30.56735  1496.508       30.56735  386.7311 3.952944  386.7311 3.952944  0.000000       0.000000 
1 1 1 0  8  9  o 177.8334 2.108377  316.4012       7.496434  316.4012       7.496434  316.4012       7.496434  177.8334 2.108377  177.8334 2.108377  0.000000       0.000000 
1 1 1 0  8  10 o 408.6199 4.097085  1670.574       33.47546  1670.574       33.47546  1670.574       33.47546  408.6199 4.097085  408.6199 4.097085  0.000000       0.000000 
1 1 1 0  8  11 o 271.4676 2.899071  737.2678       15.73605  737.2678       15.73605  737.2678       15.73605  271.4676 2.899071  271.4676 2.899071  0.000000       0.000000 
1 1 1 0  8  12 o 637.3865 6.216516  4065.297       79.22955  4065.297       79.22955  4065.297       79.22955  637.3865 6.216516  637.3865 6.216516  -0.000000      0.000000 
1 1 1 0  8  13 o 403.7206 4.094791  1630.701       33.05539  1630.701       33.05539  1630.701       33.05539  403.7206 4.094791  403.7206 4.094791  0.000000       0.000000 
1 1 1 0  8  14 o 219.4186 2.548419  481.6782       11.18003  481.6782       11.18003  481.6782       11.18003  219.4186 2.548419  219.4186 2.548419  0.000000       0.000000 
1 1 1 0  8  15 o 358.7695 3.815179  1287.868       27.36844  1287.868       27.36844  1287.868       27.36844  358.7695 3.815179  358.7695 3.815179  0.000000       0.000000 
1 1 1 0  8  16 o 516.6841 5.176157  2671.735       53.47672  2671.735       53.47672  2671.735       53.47672  516.6841 5.176157  516.6841 5.176157  0.000000       0.000000 
1 1 1 0  8  17 o 398.3196 4.243726  1587.661       33.79858  1587.661       33.79858  1587.661       33.79858  398.3196 4.243726  398.3196 4.243726  0.000000       0.000000 
1 1 1 0  8  18 o 66.58990 3.341793  44.68779       4.426773  44.68779       4.426773  44.68779       4.426773  66.58990 3.341793  66.58990 3.341793  -0.000000      0.000000 
1 1 1 0  8  19 o 210.9392 2.934719  445.3269       12.37558  445.3269       12.37558  445.3269       12.37558  210.9392 2.934719  210.9392 2.934719  0.000000       0.000000 
1 1 1 0  8  20 o 52.09347 4.370242  27.72388       4.491398  27.72388       4.491398  27.72388       4.491398  52.09347 4.370242  52.09347 4.370242  -0.000000      0.000000 
1 1 1 0  8  21 f 129.0432 2.543748  166.7633       6.559380  166.7633       6.559380  166.7633       6.559380  129.0432 2.543748  129.0432 2.543748  0.000000       0.000000 
1 1 1 0  8  22 o 76.83891 3.250561  59.38985       4.976081  59.38985       4.976081  59.38985       4.976081  76.83891 3.250561  76.83891 3.250561  -0.000000      0.000000 
1 1 1 0  8  23 o 97.36581 3.026397  95.12715       5.880823  95.12715       5.880823  95.12715       5.880823  97.36581 3.026397  97.36581 3.026397  0.000000       0.000000 
1 1 1 0  8  24 o 33.30320 9.316138  13.44188       5.363828  13.44188       5.363828  13.44188       5.363828  33.30320 9.316138  33.30320 9.316138  0.000000       0.000000 
1 1 1 0  8  25 o 18.86880 10.86672  4.652959       6.462442  4.652959       6.462442  4.652959       6.462442  18.86880 10.86672  18.86880 10.86672  0.000000       0.000000 
1 1 1 0  8  26 o 94.48841 4.189758  89.92488       7.884180  89.92488       7.884180  89.92488       7.884180  94.48841 4.189758  94.48841 4.189758  -0.000000      0.000000 
1 1 1 0  8  27 o 171.8895 3.443158  296.1092       11.82627  296.1092       11.82627  296.1092       11.82627  171.8895 3.443158  171.8895 3.443158  -0.000000      0.000000 
1 1 1 0  8  28 o 317.4360 4.068058  1009.757       25.81746  1009.757       25.81746  1009.757       25.81746  317.4360 4.068058  317.4360 4.068058  0.000000       0.000000 
1 1 1 0  8  29 o 227.0074 3.410765  516.2845       15.47755  516.2845       15.47755  516.2845       15.47755  227.0074 3.410765  227.0074 3.410765  0.000000       0.000000 
1 1 1 0  8  30 o 128.9663 4.787315  167.4419       12.31095  167.4419       12.31095  167.4419       12.31095  128.9663 4.787315  128.9663 4.787315  0.000000       0.000000 
1 1 1 0  8  31 o 254.0563 3.932132  647.2783       19.96895  647.2783       19.96895  647.2783       19.96895  254.0563 3.932132  254.0563 3.932132  -0.000000      0.000000 
1 1 1 0  8  32 o 22.64831 14.65493  1.260176       15.12212  1.260176       15.12212  1.260176       15.12212  22.64831 14.65493  22.64831 14.65493  0.000000       0.000000 
1 1 1 0  8  33 o 50.71440 16.59688  33.86320       14.86362  33.86320       14.86362  33.86320       14.86362  50.71440 16.59688  50.71440 16.59688  0.000000       0.000000 
1 1 1 0  8  34 o 80.12000 11.65043  68.66346       17.99790  68.66346       17.99790  68.66346       17.99790  80.12000 11.65043  80.12000 11.65043  0.000000       0.000000 
1 1 1 0  8  35 o 132.6628 7.751847  180.9161       20.42132  180.9161       20.42132  180.9161       20.42132  132.6628 7.751847  132.6628 7.751847  0.000000       0.000000 
1 1 1 0  8  36 o 21.03900 14.62867  -12.37558      20.67982  -12.37558      20.67982  -12.37558      20.67982  21.03900 14.62867  21.03900 14.62867  0.000000       0.000000 
1 1 1 0  8  37 f 28.36977 18.43276  5.913135       24.26647  5.913135       24.26647  5.913135       24.26647  28.36977 18.43276  28.36977 18.43276  0.000000       0.000000 
1 1 1 0  9  1  o 143.2391 1.737557  205.2795       4.976081  205.2795       4.976081  205.2795       4.976081  143.2391 1.737557  143.2391 1.737557  0.000000       0.000000 
1 1 1 0  9  2  o 861.8475 8.270527  7441.729       142.5292  7441.729       142.5292  7441.729       142.5292  861.8475 8.270527  861.8475 8.270527  -0.000000      0.000000 
1 1 1 0  9  3  o 267.9078 2.901421  718.1390       15.54217  718.1390       15.54217  718.1390       15.54217  267.9078 2.901421  267.9078 2.901421  -0.000000      0.000000 
1 1 1 0  9  4  o 224.2346 2.486412  503.0689       11.14771  503.0689       11.14771  503.0689       11.14771  224.2346 2.486412  224.2346 2.486412  0.000000       0.000000 
1 1 1 0  9  5  o 283.8981 3.005505  806.4158       17.06085  806.4158       17.06085  806.4158       17.06085  283.8981 3.005505  283.8981 3.005505  0.000000       0.000000 
1 1 1 0  9  6  o 365.0181 3.807385  1333.202       27.78850  1333.202       27.78850  1333.202       27.78850  365.0181 3.807385  365.0181 3.807385  -0.000000      0.000000 
1 1 1 0  9  7  o 330.1466 3.543894  1090.570       23.39404  1090.570       23.39404  1090.570       23.39404  330.1466 3.543894  330.1466 3.543894  -0.000000      0.000000 
1 1 1 0  9  8  o 47.18433 2.062918  22.39237       1.938733  22.39237       1.938733  22.39237       1.938733  47.18433 2.062918  47.18433 2.062918  -0.000000      0.000000 
1 1 1 0  9  9  o 54.88995 1.947983  30.24423       2.132606  30.24423       2.132606  30.24423       2.132606  54.88995 1.947983  54.88995 1.947983  0.000000       0.000000 
1 1 1 0  9  10 o 130.4190 1.747390  170.1884       4.556022  170.1884       4.556022  170.1884       4.556022  130.4190 1.747390  130.4190 1.747390  -0.000000      0.000000 
1 1 1 0  9  11 o 31.45793 3.571409  10.27528       2.197231  10.27528       2.197231  10.27528       2.197231  31.45793 3.571409  31.45793 3.571409  -0.000000      0.000000 
1 1 1 0  9  12 o 100.5221 1.704748  101.1372       3.425095  101.1372       3.425095  101.1372       3.425095  100.5221 1.704748  100.5221 1.704748  0.000000       0.000000 
1 1 1 0  9  13 f 447.2816 4.516116  2001.709       40.39027  2001.709       40.39027  2001.709       40.39027  447.2816 4.516116  447.2816 4.516116  0.000000       0.000000 
1 1 1 0  9  14 o 133.3121 1.964235  177.8464       5.234579  177.8464       5.234579  177.8464       5.234579  133.3121 1.964235  133.3121 1.964235  0.000000       0.000000 
1 1 1 0  9  15 o 49.81974 3.404878  25.17121       3.360470  25.17121       3.360470  25.17121       3.360470  49.81974 3.404878  49.81974 3.404878  0.000000       0.000000 
1 1 1 0  9  16 o 385.4055 4.071429  1486.329       31.37516  1486.329       31.37516  1486.329       31.37516  385.4055 4.071429  385.4055 4.071429  0.000000       0.000000 
1 1 1 0  9  17 o 171.5482 2.383740  294.4935       8.174990  294.4935       8.174990  294.4935       8.174990  171.5482 2.383740  171.5482 2.383740  0.000000       0.000000 
1 1 1 0  9  18 f 59.79836 3.125082  36.06043       3.715904  36.06043       3.715904  36.06043       3.715904  59.79836 3.125082  59.79836 3.125082  -0.000000      0.000000 
1 1 1 0  9  19 o 24.27908 9.674393  8.174990       4.523710  8.174990       4.523710  8.174990       4.523710  24.27908 9.674393  24.27908 9.674393  0.000000       0.000000 
1 1 1 0  9  20 o 82.75242 3.251794  68.82501       5.363828  68.82501       5.363828  68.82501       5.363828  82.75242 3.251794  82.75242 3.251794  0.000000       0.000000 
1 1 1 0  9  21 o 9.191797 6.606857  -7.076375      5.202266  -7.076375      5.202266  -7.076375      5.202266  9.191797 6.606857  9.191797 6.606857  0.000000       0.000000 
1 1 1 0  9  22 o 155.8946 3.194942  243.4725       9.952163  243.4725       9.952163  243.4725       9.952163  155.8946 3.194942  155.8946 3.194942  -0.000000      0.000000 
1 1 1 0  9  23 o 91.19326 3.895216  83.68863       7.076375  83.68863       7.076375  83.68863       7.076375  91.19326 3.895216  91.19326 3.895216  0.000000       0.000000 
1 1 1 0  9  24 o 114.7870 3.653525  132.2862       8.368864  132.2862       8.368864  132.2862       8.368864  114.7870 3.653525  114.7870 3.653525  -0.000000      0.000000 
1 1 1 0  9  25 f 212.7023 3.549374  453.2434       15.08980  453.2434       15.08980  453.2434       15.08980  212.7023 3.549374  212.7023 3.549374  -0.000000      0.000000 
1 1 1 0  9  26 o 174.8916 3.689532  306.5783       12.89257  306.5783       12.89257  306.5783       12.89257  174.8916 3.689532  174.8916 3.689532  -0.000000      0.000000 
1 1 1 0  9  27 o 177.2213 3.558574  314.8179       12.60176  314.8179       12.60176  314.8179       12.60176  177.2213 3.558574  177.2213 3.558574  -0.000000      0.000000 
1 1 1 0  9  28 o 28.63136 14.43560  12.37558       10.11372  12.37558       10.11372  12.37558       10.11372  28.63136 14.43560  28.63136 14.43560  -0.000000      0.000000 
1 1 1 0  9  29 o 108.3468 4.957971  118.4243       10.69534  118.4243       10.69534  118.4243       10.69534  108.3468 4.957971  108.3468 4.957971  -0.000000      0.000000 
1 1 1 0  9  30 o 95.49599 7.203863  93.31767       13.60344  93.31767       13.60344  93.31767       13.60344  95.49599 7.203863  95.49599 7.203863  -0.000000      0.000000 
1 1 1 0  9  31 o 23.36559 14.51904  4.782208       13.24801  4.782208       13.24801  4.782208       13.24801  23.36559 14.51904  23.36559 14.51904  0.000000       0.000000 
1 1 1 0  9  32 o 90.58075 8.952871  85.56274       15.92992  85.56274       15.92992  85.56274       15.92992  90.58075 8.952871  90.58075 8.952871  0.000000       0.000000 
1 1 1 0  9  33 f 30.84184 17.14642  14.41125       15.41293  14.41125       15.41293  14.41125       15.41293  30.84184 17.14642  30.84184 17.14642  0.000000       0.000000 
1 1 1 0  9  34 o 20.84583 14.25917  -7.270248      17.77172  -7.270248      17.77172  -7.270248      17.77172  20.84583 14.25917  20.84583 14.25917  0.000000       0.000000 
1 1 1 0  9  35 o 116.8508 8.453532  141.6891       19.54889  141.6891       19.54889  141.6891       19.54889  116.8508 8.453532  116.8508 8.453532  0.000000       0.000000 
1 1 1 0  9  36 o 103.0825 10.24646  113.2220       20.74444  113.2220       20.74444  113.2220       20.74444  103.0825 10.24646  103.0825 10.24646  0.000000       0.000000 
1 1 1 0  9  37 o 29.73592 19.26705  7.722619       26.26983  7.722619       26.26983  7.722619       26.26983  29.73592 19.26705  29.73592 19.26705  -0.000000      0.000000 
1 1 1 0  10 0  o 729.1786 9.954680  5325.893       145.1142  5325.893       145.1142  5325.893       145.1142  729.1786 9.954680  729.1786 9.954680  -0.000000      0.000000 
1 1 1 0  10 1  o 133.5972 1.778399  178.5896       4.749896  178.5896       4.749896  178.5896       4.749896  133.5972 1.778399  133.5972 1.778399  0.000000       0.000000 
1 1 1 0  10 2  o 284.1432 3.014290  807.8054       17.12547  807.8054       17.12547  807.8054       17.12547  284.1432 3.014290  284.1432 3.014290  0.000000       0.000000 
1 1 1 0  10 3  o 98.26460 1.645174  96.64584       3.231221  96.64584       3.231221  96.64584       3.231221  98.26460 1.645174  98.26460 1.645174  0.000000       0.000000 
1 1 1 0  10 4  o 597.8083 5.936128  3577.124       70.95763  3577.124       70.95763  3577.124       70.95763  597.8083 5.936128  597.8083 5.936128  -0.000000      0.000000 
1 1 1 0  10 5  o 311.0143 3.257848  967.7832       20.25976  967.7832       20.25976  967.7832       20.25976  311.0143 3.257848  311.0143 3.257848  0.000000       0.000000 
1 1 1 0  10 6  o 688.1265 6.732704  4739.620       92.63913  4739.620       92.63913  4739.620       92.63913  688.1265 6.732704  688.1265 6.732704  0.000000       0.000000 
1 1 1 0  10 7  o 50.60949 2.147193  25.75283       2.164918  25.75283       2.164918  25.75283       2.164918  50.60949 2.147193  50.60949 2.147193  0.000000       0.000000 
1 1 1 0  10 8  o 114.5718 1.904853  131.3815       4.362149  131.3815       4.362149  131.3815       4.362149  114.5718 1.904853  114.5718 1.904853  0.000000       0.000000 
1 1 1 0  10 9  o 536.4907 5.382664  2879.956       57.74192  2879.956       57.74192  2879.956       57.74192  536.4907 5.382664  536.4907 5.382664  0.000000       0.000000 
1 1 1 0  10 10 o 1400.511 26.59658  19770.29       744.3764  19770.29       744.3764  19770.29       744.3764  1400.511 26.59658  1400.511 26.59658  -0.000000      0.000000 
1 1 1 0  10 11 o 241.3401 2.718673  582.7184       13.11876  582.7184       13.11876  582.7184       13.11876  241.3401 2.718673  241.3401 2.718673  0.000000       0.000000 
1 1 1 0  10 12 o 401.8404 4.077758  1615.578       32.76458  1615.578       32.76458  1615.578       32.76458  401.8404 4.077758  401.8404 4.077758  0.000000       0.000000 
1 1 1 0  10 13 o 41.35242 3.242876  17.41628       2.649601  17.41628       2.649601  17.41628       2.649601  41.35242 3.242876  41.35242 3.242876  0.000000       0.000000 
1 1 1 0  10 14 f 279.7562 2.986473  783.0219       16.70542  783.0219       16.70542  783.0219       16.70542  279.7562 2.986473  279.7562 2.986473  0.000000       0.000000 
1 1 1 0  10 15 o 129.0835 2.041252  166.7633       5.266891  166.7633       5.266891  166.7633       5.266891  129.0835 2.041252  129.0835 2.041252  -0.000000      0.000000 
1 1 1 0  10 16 o 245.7627 2.985523  604.3677       14.66974  604.3677       14.66974  604.3677       14.66974  245.7627 2.985523  245.7627 2.985523  -0.000000      0.000000 
1 1 1 0  10 17 o 325.0336 3.838500  1057.320       24.94503  1057.320       24.94503  1057.320       24.94503  325.0336 3.838500  325.0336 3.838500  0.000000       0.000000 
1 1 1 0  10 18 o 71.46024 2.972844  51.34410       4.232900  51.34410       4.232900  51.34410       4.232900  71.46024 2.972844  71.46024 2.972844  0.000000       0.000000 
1 1 1 0  10 19 o 181.4831 2.618487  329.6492       9.499791  329.6492       9.499791  329.6492       9.499791  181.4831 2.618487  181.4831 2.618487  0.000000       0.000000 
1 1 1 0  10 20 o 65.56850 3.695962  43.42761       4.814519  43.42761       4.814519  43.42761       4.814519  65.56850 3.695962  65.56850 3.695962  0.000000       0.000000 
1 1 1 0  10 21 o 185.2930 2.913833  343.7374       10.79228  343.7374       10.79228  343.7374       10.79228  185.2930 2.913833  185.2930 2.913833  0.000000       0.000000 
1 1 1 0  10 22 o 240.0829 3.217943  577.0638       15.44524  577.0638       15.44524  577.0638       15.44524  240.0829 3.217943  240.0829 3.217943  0.000000       0.000000 
1 1 1 0  10 23 o 44.51857 8.547728  21.87537       6.817877  21.87537       6.817877  21.87537       6.817877  44.51857 8.547728  44.51857 8.547728  0.000000       0.000000 
1 1 1 0  10 24 o 76.21881 5.156430  59.00210       7.787243  59.00210       7.787243  59.00210       7.787243  76.21881 5.156430  76.21881 5.156430  -0.000000      0.000000 
1 1 1 0  10 25 o 247.4047 3.717582  613.1566       18.38565  613.1566       18.38565  613.1566       18.38565  247.4047 3.717582  247.4047 3.717582  0.000000       0.000000 
1 1 1 0  10 26 o 14.62932 9.827118  -2.488041      7.851868  -2.488041      7.851868  -2.488041      7.851868  14.62932 9.827118  14.62932 9.827118  0.000000       0.000000 
1 1 1 0  10 27 o 302.0641 3.943402  914.2418       23.81410  914.2418       23.81410  914.2418       23.81410  302.0641 3.943402  302.0641 3.943402  0.000000       0.000000 
1 1 1 0  10 28 o 126.2758 4.271212  160.3009       10.75997  160.3009       10.75997  160.3009       10.75997  126.2758 4.271212  126.2758 4.271212  -0.000000      0.000000 
1 1 1 0  10 29 o 15.29705 10.74359  -10.63072      11.82627  -10.63072      11.82627  -10.63072      11.82627  15.29705 10.74359  15.29705 10.74359  0.000000       0.000000 
1 1 1 0  10 30 o 79.93139 8.072303  66.36929       12.66639  66.36929       12.66639  66.36929       12.66639  79.93139 8.072303  79.93139 8.072303  -0.000000      0.000000 
1 1 1 0  10 31 o 54.41321 15.66340  36.93286       14.76668  36.93286       14.76668  36.93286       14.76668  54.41321 15.66340  54.41321 15.66340  -0.000000      0.000000 
1 1 1 0  10 32 o 172.0395 4.401340  297.6601       15.12212  297.6601       15.12212  297.6601       15.12212  172.0395 4.401340  172.0395 4.401340  0.000000       0.000000 
1 1 1 0  10 33 o 45.10619 17.85349  29.46874       15.44524  29.46874       15.44524  29.46874       15.44524  45.10619 17.85349  45.10619 17.85349  0.000000       0.000000 
1 1 1 0  10 34 o 29.24926 17.43558  11.60008       17.57784  11.60008       17.57784  11.60008       17.57784  29.24926 17.43558  29.24926 17.43558  -0.000000      0.000000 
1 1 1 0  10 35 o 24.86110 16.76242  -4.394461      23.23248  -4.394461      23.23248  -4.394461      23.23248  24.86110 16.76242  24.86110 16.76242  -0.000000      0.000000 
1 1 1 0  10 36 o 16.73795 12.32916  -48.66219      24.07260  -48.66219      24.07260  -48.66219      24.07260  16.73795 12.32916  16.73795 12.32916  -0.000000      0.000000 
1 1 1 0  10 37 o 92.30377 15.34267  98.58456       26.26983  98.58456       26.26983  98.58456       26.26983  92.30377 15.34267  92.30377 15.34267  0.000000       0.000000 
1 1 1 0  11 1  o 103.3880 1.406984  106.9534       2.908099  106.9534       2.908099  106.9534       2.908099  103.3880 1.406984  103.3880 1.406984  -0.000000      0.000000 
1 1 1 0  11 2  o 369.7805 3.788908  1368.099       28.01469  1368.099       28.01469  1368.099       28.01469  369.7805 3.788908  369.7805 3.788908  0.000000       0.000000 
1 1 1 0  11 3  o 112.3290 1.755666  126.2761       3.942090  126.2761       3.942090  126.2761       3.942090  112.3290 1.755666  112.3290 1.755666  0.000000       0.000000 
1 1 1 0  11 4  o 701.6874 6.832868  4928.194       95.87035  4928.194       95.87035  4928.194       95.87035  701.6874 6.832868  701.6874 6.832868  0.000000       0.000000 
1 1 1 0  11 5  o 192.8171 2.154001  371.9459       8.304239  371.9459       8.304239  371.9459       8.304239  192.8171 2.154001  192.8171 2.154001  0.000000       0.000000 
1 1 1 0  11 6  o 418.8316 4.271164  1755.135       35.76962  1755.135       35.76962  1755.135       35.76962  418.8316 4.271164  418.8316 4.271164  0.000000       0.000000 
1 1 1 0  11 7  o 638.1116 6.308253  4074.797       80.48972  4074.797       80.48972  4074.797       80.48972  638.1116 6.308253  638.1116 6.308253  0.000000       0.000000 
1 1 1 0  11 8  o 252.5094 2.867232  637.9077       14.47587  637.9077       14.47587  637.9077       14.47587  252.5094 2.867232  252.5094 2.867232  0.000000       0.000000 
1 1 1 0  11 9  o 46.76517 2.572866  22.06924       2.391104  22.06924       2.391104  22.06924       2.391104  46.76517 2.572866  46.76517 2.572866  0.000000       0.000000 
1 1 1 0  11 10 o 286.6228 3.061520  821.8936       17.54553  821.8936       17.54553  821.8936       17.54553  286.6228 3.061520  286.6228 3.061520  -0.000000      0.000000 
1 1 1 0  11 11 o 791.3849 7.704211  6269.249       121.9140  6269.249       121.9140  6269.249       121.9140  791.3849 7.704211  791.3849 7.704211  -0.000000      0.000000 
1 1 1 0  11 12 o 190.0948 2.269952  361.5414       8.627361  361.5414       8.627361  361.5414       8.627361  190.0948 2.269952  190.0948 2.269952  0.000000       0.000000 
1 1 1 0  11 13 o 87.37762 2.073471  76.48301       3.618968  76.48301       3.618968  76.48301       3.618968  87.37762 2.073471  87.37762 2.073471  0.000000       0.000000 
1 1 1 0  11 14 o 82.35951 2.220242  67.98489       3.651280  67.98489       3.651280  67.98489       3.651280  82.35951 2.220242  82.35951 2.220242  -0.000000      0.000000 
1 1 1 0  11 15 o 363.1534 4.138626  1319.760       30.05036  1319.760       30.05036  1319.760       30.05036  363.1534 4.138626  363.1534 4.138626  0.000000       0.000000 
1 1 1 0  11 16 o 36.56260 5.515499  13.99119       3.845154  13.99119       3.845154  13.99119       3.845154  36.56260 5.515499  36.56260 5.515499  0.000000       0.000000 
1 1 1 0  11 17 o 170.7863 2.593333  291.9409       8.853546  291.9409       8.853546  291.9409       8.853546  170.7863 2.593333  170.7863 2.593333  0.000000       0.000000 
1 1 1 0  11 18 o 177.6539 2.593069  315.8842       9.208981  315.8842       9.208981  315.8842       9.208981  177.6539 2.593069  177.6539 2.593069  0.000000       0.000000 
1 1 1 0  11 19 o 207.0628 2.942880  429.1708       12.18170  429.1708       12.18170  429.1708       12.18170  207.0628 2.942880  207.0628 2.942880  0.000000       0.000000 
1 1 1 0  11 20 o 15.91404 9.337181  3.069660       4.911457  3.069660       4.911457  3.069660       4.911457  15.91404 9.337181  15.91404 9.337181  -0.000000      0.000000 
1 1 1 0  11 21 o 341.1885 4.054652  1165.695       27.65925  1165.695       27.65925  1165.695       27.65925  341.1885 4.054652  341.1885 4.054652  -0.000000      0.000000 
1 1 1 0  11 22 o 104.3381 3.383409  109.2799       7.044063  109.2799       7.044063  109.2799       7.044063  104.3381 3.383409  104.3381 3.383409  -0.000000      0.000000 
1 1 1 0  11 23 o 130.3929 3.039299  170.4146       7.916492  170.4146       7.916492  170.4146       7.916492  130.3929 3.039299  130.3929 3.039299  0.000000       0.000000 
1 1 1 0  11 24 f 260.2001 3.528226  678.0718       18.35334  678.0718       18.35334  678.0718       18.35334  260.2001 3.528226  260.2001 3.528226  0.000000       0.000000 
1 1 1 0  11 25 o 139.9216 3.631032  196.3613       10.14603  196.3613       10.14603  196.3613       10.14603  139.9216 3.631032  139.9216 3.631032  0.000000       0.000000 
1 1 1 0  11 26 o 140.1808 3.716898  197.1691       10.40453  197.1691       10.40453  197.1691       10.40453  140.1808 3.716898  140.1808 3.716898  -0.000000      0.000000 
1 1 1 0  11 27 o 93.86383 5.197137  89.14940       9.693664  89.14940       9.693664  89.14940       9.693664  93.86383 5.197137  93.86383 5.197137  0.000000       0.000000 
1 1 1 0  11 28 o 26.55126 14.76709  10.08141       11.43852  10.08141       11.43852  10.08141       11.43852  26.55126 14.76709  26.55126 14.76709  0.000000       0.000000 
1 1 1 0  11 29 o 67.26114 8.424985  46.07722       11.47084  46.07722       11.47084  46.07722       11.47084  67.26114 8.424985  67.26114 8.424985  -0.000000      0.000000 
1 1 1 0  11 30 o 26.12069 15.21536  9.015107       12.89257  9.015107       12.89257  9.015107       12.89257  26.12069 15.21536  26.12069 15.21536  0.000000       0.000000 
1 1 1 0  11 31 o 97.61301 7.451179  97.80907       14.37893  97.80907       14.37893  97.80907       14.37893  97.61301 7.451179  97.61301 7.451179  0.000000       0.000000 
1 1 1 0  11 32 o 115.7162 6.137778  136.0344       14.12044  136.0344       14.12044  136.0344       14.12044  115.7162 6.137778  115.7162 6.137778  -0.000000      0.000000 
1 1 1 0  11 33 f 40.92527 17.57548  25.23584       14.63743  25.23584       14.63743  25.23584       14.63743  40.92527 17.57548  40.92527 17.57548  -0.000000      0.000000 
1 1 1 0  11 34 o 66.27658 19.18229  57.38649       22.03693  57.38649       22.03693  57.38649       22.03693  66.27658 19.18229  66.27658 19.18229  0.000000       0.000000 
1 1 1 0  11 35 o 57.75616 21.51466  49.43769       23.03861  49.43769       23.03861  49.43769       23.03861  57.75616 21.51466  57.75616 21.51466  -0.000000      0.000000 
1 1 1 0  11 36 o 58.36279 23.02467  53.92908       25.72052  53.92908       25.72052  53.92908       25.72052  58.36279 23.02467  58.36279 23.02467  0.000000       0.000000 
1 1 1 0  11 37 o 49.75467 22.47831  42.78137       23.87873  42.78137       23.87873  42.78137       23.87873  49.75467 22.47831  49.75467 22.47831  0.000000       0.000000 
1 1 1 0  12 0  o 232.9749 3.837215  543.2653       17.86865  543.2653       17.86865  543.2653       17.86865  232.9749 3.837215  232.9749 3.837215  0.000000       0.000000 
1 1 1 0  12 1  o 631.8091 6.179325  3994.888       78.06631  3994.888       78.06631  3994.888       78.06631  631.8091 6.179325  631.8091 6.179325  0.000000       0.000000 
1 1 1 0  12 2  o 295.2098 3.103822  871.8805       18.32102  871.8805       18.32102  871.8805       18.32102  295.2098 3.103822  295.2098 3.103822  0.000000       0.000000 
1 1 1 0  12 3  o 336.6041 3.471038  1133.545       23.36173  1133.545       23.36173  1133.545       23.36173  336.6041 3.471038  336.6041 3.471038  -0.000000      0.000000 
1 1 1 0  12 4  o 55.27917 2.376816  30.72892       2.617289  30.72892       2.617289  30.72892       2.617289  55.27917 2.376816  55.27917 2.376816  -0.000000      0.000000 
1 1 1 0  12 5  o 100.7740 1.796861  101.6542       3.618968  101.6542       3.618968  101.6542       3.618968  100.7740 1.796861  100.7740 1.796861  0.000000       0.000000 
1 1 1 0  12 6  f 255.9853 2.531403  655.5178       12.95720  655.5178       12.95720  655.5178       12.95720  255.9853 2.531403  255.9853 2.531403  0.000000       0.000000 
1 1 1 0  12 7  o 590.7052 5.870728  3491.561       69.34201  3491.561       69.34201  3491.561       69.34201  590.7052 5.870728  590.7052 5.870728  0.000000       0.000000 
1 1 1 0  12 8  o 210.5138 2.556489  443.3882       10.75997  443.3882       10.75997  443.3882       10.75997  210.5138 2.556489  210.5138 2.556489  0.000000       0.000000 
1 1 1 0  12 9  o 383.6779 3.942291  1472.823       30.24423  1472.823       30.24423  1472.823       30.24423  383.6779 3.942291  383.6779 3.942291  0.000000       0.000000 
1 1 1 0  12 10 o 605.5458 5.985691  3669.634       72.47630  3669.634       72.47630  3669.634       72.47630  605.5458 5.985691  605.5458 5.985691  0.000000       0.000000 
1 1 1 0  12 11 o 282.0096 3.065786  795.6882       17.28703  795.6882       17.28703  795.6882       17.28703  282.0096 3.065786  282.0096 3.065786  0.000000       0.000000 
1 1 1 0  12 12 o 73.52177 2.312362  54.21989       3.392782  54.21989       3.392782  54.21989       3.392782  73.52177 2.312362  73.52177 2.312362  0.000000       0.000000 
1 1 1 0  12 13 o 561.2752 5.576821  3153.058       62.58876  3153.058       62.58876  3153.058       62.58876  561.2752 5.576821  561.2752 5.576821  0.000000       0.000000 
1 1 1 0  12 14 o 93.54941 2.161331  87.66303       4.039027  87.66303       4.039027  87.66303       4.039027  93.54941 2.161331  93.54941 2.161331  -0.000000      0.000000 
1 1 1 0  12 15 o 331.5556 3.899466  1100.166       25.84977  1100.166       25.84977  1100.166       25.84977  331.5556 3.899466  331.5556 3.899466  0.000000       0.000000 
1 1 1 0  12 16 o 346.8674 3.964881  1204.212       27.49769  1204.212       27.49769  1204.212       27.49769  346.8674 3.964881  346.8674 3.964881  0.000000       0.000000 
1 1 1 0  12 17 o 209.0431 2.945908  437.3781       12.31095  437.3781       12.31095  437.3781       12.31095  209.0431 2.945908  209.0431 2.945908  0.000000       0.000000 
1 1 1 0  12 18 o 25.77878 8.864343  8.659673       4.103651  8.659673       4.103651  8.659673       4.103651  25.77878 8.864343  25.77878 8.864343  -0.000000      0.000000 
1 1 1 0  12 19 o 469.7653 5.201481  2210.575       48.85607  2210.575       48.85607  2210.575       48.85607  469.7653 5.201481  469.7653 5.201481  -0.000000      0.000000 
1 1 1 0  12 20 o 245.7563 3.169867  604.5938       15.57449  604.5938       15.57449  604.5938       15.57449  245.7563 3.169867  245.7563 3.169867  -0.000000      0.000000 
1 1 1 0  12 21 o 75.43046 3.964154  57.41880       5.945447  57.41880       5.945447  57.41880       5.945447  75.43046 3.964154  75.43046 3.964154  0.000000       0.000000 
1 1 1 0  12 22 o 32.17444 11.39660  13.70038       6.656316  13.70038       6.656316  13.70038       6.656316  32.17444 11.39660  32.17444 11.39660  -0.000000      0.000000 
1 1 1 0  12 23 o 118.9287 3.743952  142.0122       8.885859  142.0122       8.885859  142.0122       8.885859  118.9287 3.743952  118.9287 3.743952  -0.000000      0.000000 
1 1 1 0  12 24 o 14.05895 9.696342  -5.234579      8.562737  -5.234579      8.562737  -5.234579      8.562737  14.05895 9.696342  14.05895 9.696342  -0.000000      0.000000 
1 1 1 0  12 25 o 214.9767 3.504205  463.0017       15.05749  463.0017       15.05749  463.0017       15.05749  214.9767 3.504205  214.9767 3.504205  0.000000       0.000000 
1 1 1 0  12 26 o 16.17252 10.85273  -2.843475      9.532103  -2.843475      9.532103  -2.843475      9.532103  16.17252 10.85273  16.17252 10.85273  0.000000       0.000000 
1 1 1 0  12 27 o 20.08441 12.51957  3.166597       9.919850  3.166597       9.919850  3.166597       9.919850  20.08441 12.51957  20.08441 12.51957  0.000000       0.000000 
1 1 1 0  12 28 o 281.2975 3.441466  792.6832       19.35502  792.6832       19.35502  792.6832       19.35502  281.2975 3.441466  281.2975 3.441466  -0.000000      0.000000 
1 1 1 0  12 29 o 22.41590 14.17731  3.069660       13.28032  3.069660       13.28032  3.069660       13.28032  22.41590 14.17731  22.41590 14.17731  -0.000000      0.000000 
1 1 1 0  12 30 o 24.62416 15.00402  6.462442       13.60344  6.462442       13.60344  6.462442       13.60344  24.62416 15.00402  24.62416 15.00402  0.000000       0.000000 
1 1 1 0  12 31 o 180.8343 4.482145  328.8737       16.18842  328.8737       16.18842  328.8737       16.18842  180.8343 4.482145  180.8343 4.482145  -0.000000      0.000000 
1 1 1 0  12 32 o 97.81033 8.085128  99.00462       15.60680  99.00462       15.60680  99.00462       15.60680  97.81033 8.085128  97.81033 8.085128  -0.000000      0.000000 
1 1 1 0  12 33 f 36.74322 18.12185  21.61687       15.80067  21.61687       15.80067  21.61687       15.80067  36.74322 18.12185  36.74322 18.12185  -0.000000      0.000000 
1 1 1 0  12 34 o 133.0362 7.679945  181.9824       20.29207  181.9824       20.29207  181.9824       20.29207  133.0362 7.679945  133.0362 7.679945  -0.000000      0.000000 
1 1 1 0  12 35 o 82.66464 15.99603  80.48972       23.65254  80.48972       23.65254  80.48972       23.65254  82.66464 15.99603  82.66464 15.99603  0.000000       0.000000 
1 1 1 0  12 36 o 24.31207 16.73808  -8.401175      25.33278  -8.401175      25.33278  -8.401175      25.33278  24.31207 16.73808  24.31207 16.73808  0.000000       0.000000 
1 1 1 0  13 1  o 696.9337 6.821523  4860.759       95.06255  4860.759       95.06255  4860.759       95.06255  696.9337 6.821523  696.9337 6.821523  -0.000000      0.000000 
1 1 1 0  13 2  o 9.395795 5.853664  0.6462443      2.164918  0.6462443      2.164918  0.6462443      2.164918  9.395795 5.853664  9.395795 5.853664  0.000000       0.000000 
1 1 1 0  13 3  o 477.9223 4.825061  2285.314       46.10952  2285.314       46.10952  2285.314       46.10952  477.9223 4.825061  477.9223 4.825061  -0.000000      0.000000 
1 1 1 0  13 4  o 298.3631 3.141432  890.5892       18.74108  890.5892       18.74108  890.5892       18.74108  298.3631 3.141432  298.3631 3.141432  -0.000000      0.000000 
1 1 1 0  13 5  o 460.1710 4.667052  2118.712       42.94293  2118.712       42.94293  2118.712       42.94293  460.1710 4.667052  460.1710 4.667052  0.000000       0.000000 
1 1 1 0  13 6  o 91.76315 2.291992  84.36720       4.200588  84.36720       4.200588  84.36720       4.200588  91.76315 2.291992  91.76315 2.291992  0.000000       0.000000 
1 1 1 0  13 7  o 68.48284 2.198988  47.04658       3.005036  47.04658       3.005036  47.04658       3.005036  68.48284 2.198988  68.48284 2.198988  0.000000       0.000000 
1 1 1 0  13 8  o 509.6415 5.171616  2599.033       52.70123  2599.033       52.70123  2599.033       52.70123  509.6415 5.171616  509.6415 5.171616  -0.000000      0.000000 
1 1 1 0  13 9  o 232.7086 2.715399  541.8112       12.63408  541.8112       12.63408  541.8112       12.63408  232.7086 2.715399  232.7086 2.715399  0.000000       0.000000 
1 1 1 0  13 10 o 109.9746 2.014143  121.0739       4.426773  121.0739       4.426773  121.0739       4.426773  109.9746 2.014143  109.9746 2.014143  -0.000000      0.000000 
1 1 1 0  13 11 o 127.1519 2.085061  161.8196       5.299203  161.8196       5.299203  161.8196       5.299203  127.1519 2.085061  127.1519 2.085061  -0.000000      0.000000 
1 1 1 0  13 12 o 267.6279 2.934666  716.6203       15.70374  716.6203       15.70374  716.6203       15.70374  267.6279 2.934666  267.6279 2.934666  0.000000       0.000000 
1 1 1 0  13 13 o 100.8218 2.036954  101.7835       4.103651  101.7835       4.103651  101.7835       4.103651  100.8218 2.036954  100.8218 2.036954  -0.000000      0.000000 
1 1 1 0  13 14 o 285.6543 3.451183  816.5942       19.71045  816.5942       19.71045  816.5942       19.71045  285.6543 3.451183  285.6543 3.451183  -0.000000      0.000000 
1 1 1 0  13 15 o 115.4445 2.269096  133.4494       5.234579  133.4494       5.234579  133.4494       5.234579  115.4445 2.269096  115.4445 2.269096  -0.000000      0.000000 
1 1 1 0  13 16 o 59.55513 3.580616  35.86656       4.232900  35.86656       4.232900  35.86656       4.232900  59.55513 3.580616  59.55513 3.580616  -0.000000      0.000000 
1 1 1 0  13 17 o 240.5848 3.090202  579.3257       14.86362  579.3257       14.86362  579.3257       14.86362  240.5848 3.090202  240.5848 3.090202  0.000000       0.000000 
1 1 1 0  13 18 o 143.1885 2.653563  205.3118       7.593370  205.3118       7.593370  205.3118       7.593370  143.1885 2.653563  143.1885 2.653563  -0.000000      0.000000 
1 1 1 0  13 19 o 175.5059 2.680185  308.3554       9.402855  308.3554       9.402855  308.3554       9.402855  175.5059 2.680185  175.5059 2.680185  0.000000       0.000000 
1 1 1 0  13 20 o 16.88842 9.604004  3.812841       4.976081  3.812841       4.976081  3.812841       4.976081  16.88842 9.604004  16.88842 9.604004  -0.000000      0.000000 
1 1 1 0  13 21 o 93.58384 3.376032  87.98615       6.300881  87.98615       6.300881  87.98615       6.300881  93.58384 3.376032  93.58384 3.376032  0.000000       0.000000 
1 1 1 0  13 22 o 115.7695 3.257308  134.4511       7.528745  134.4511       7.528745  134.4511       7.528745  115.7695 3.257308  115.7695 3.257308  -0.000000      0.000000 
1 1 1 0  13 23 o 349.2528 4.590676  1222.403       32.05371  1222.403       32.05371  1222.403       32.05371  349.2528 4.590676  349.2528 4.590676  0.000000       0.000000 
1 1 1 0  13 24 o 46.05499 9.049874  23.55560       7.431809  23.55560       7.431809  23.55560       7.431809  46.05499 9.049874  46.05499 9.049874  0.000000       0.000000 
1 1 1 0  13 25 o 80.74022 5.412175  66.24004       8.659673  66.24004       8.659673  66.24004       8.659673  80.74022 5.412175  80.74022 5.412175  0.000000       0.000000 
1 1 1 0  13 26 o 44.13346 12.64026  23.94335       9.661352  23.94335       9.661352  23.94335       9.661352  44.13346 12.64026  44.13346 12.64026  0.000000       0.000000 
1 1 1 0  13 27 o 24.77171 14.21694  8.271927       11.01847  8.271927       11.01847  8.271927       11.01847  24.77171 14.21694  24.77171 14.21694  0.000000       0.000000 
1 1 1 0  13 28 f 24.75798 14.37170  8.078053       11.43852  8.078053       11.43852  8.078053       11.43852  24.75798 14.37170  24.75798 14.37170  0.000000       0.000000 
1 1 1 0  13 29 o 164.2280 4.552709  271.1318       14.92824  271.1318       14.92824  271.1318       14.92824  164.2280 4.552709  164.2280 4.552709  0.000000       0.000000 
1 1 1 0  13 30 o 42.20780 16.74212  25.39740       13.57113  25.39740       13.57113  25.39740       13.57113  42.20780 16.74212  42.20780 16.74212  -0.000000      0.000000 
1 1 1 0  13 31 o 147.5847 5.258205  219.8523       15.47755  219.8523       15.47755  219.8523       15.47755  147.5847 5.258205  147.5847 5.258205  -0.000000      0.000000 
1 1 1 0  13 32 o 24.16130 15.56372  2.843475       16.77004  2.843475       16.77004  2.843475       16.77004  24.16130 15.56372  24.16130 15.56372  -0.000000      0.000000 
1 1 1 0  13 33 o 78.88292 9.464467  66.49854       14.57281  66.49854       14.57281  66.49854       14.57281  78.88292 9.464467  78.88292 9.464467  0.000000       0.000000 
1 1 1 0  13 34 o 47.96704 19.65577  35.15569       18.51490  35.15569       18.51490  35.15569       18.51490  47.96704 19.65577  47.96704 19.65577  -0.000000      0.000000 
1 1 1 0  13 35 f 47.83245 21.93867  38.80697       22.78011  38.80697       22.78011  38.80697       22.78011  47.83245 21.93867  47.83245 21.93867  -0.000000      0.000000 
1 1 1 0  14 0  o 265.4233 4.281598  705.1171       22.71549  705.1171       22.71549  705.1171       22.71549  265.4233 4.281598  265.4233 4.281598  -0.000000      0.000000 
1 1 1 0  14 1  o 507.7822 5.005907  2579.904       50.82711  2579.904       50.82711  2579.904       50.82711  507.7822 5.005907  507.7822 5.005907  0.000000       0.000000 
1 1 1 0  14 2  f 148.7486 2.314722  221.4356       6.882501  221.4356       6.882501  221.4356       6.882501  148.7486 2.314722  148.7486 2.314722  -0.000000      0.000000 
1 1 1 0  14 3  o 395.2843 4.075923  1563.297       32.21527  1563.297       32.21527  1563.297       32.21527  395.2843 4.075923  395.2843 4.075923  -0.000000      0.000000 
1 1 1 0  14 4  o 391.8869 4.119545  1536.575       32.27990  1536.575       32.27990  1536.575       32.27990  391.8869 4.119545  391.8869 4.119545  -0.000000      0.000000 
1 1 1 0  14 5  o 81.87911 2.094594  67.17709       3.425095  67.17709       3.425095  67.17709       3.425095  81.87911 2.094594  81.87911 2.094594  0.000000       0.000000 
1 1 1 0  14 6  o 452.8605 4.678203  2052.084       42.36131  2052.084       42.36131  2052.084       42.36131  452.8605 4.678203  452.8605 4.678203  0.000000       0.000000 
1 1 1 0  14 7  o 316.9171 3.385872  1004.878       21.45531  1004.878       21.45531  1004.878       21.45531  316.9171 3.385872  316.9171 3.385872  0.000000       0.000000 
1 1 1 0  14 8  o 474.8352 4.893913  2256.297       46.46496  2256.297       46.46496  2256.297       46.46496  474.8352 4.893913  474.8352 4.893913  0.000000       0.000000 
1 1 1 0  14 9  o 31.45188 4.354550  10.17835       2.681914  10.17835       2.681914  10.17835       2.681914  31.45188 4.354550  31.45188 4.354550  -0.000000      0.000000 
1 1 1 0  14 10 o 122.9538 2.077442  151.3181       5.105330  151.3181       5.105330  151.3181       5.105330  122.9538 2.077442  122.9538 2.077442  0.000000       0.000000 
1 1 1 0  14 11 o 221.1224 2.704279  489.2392       11.95552  489.2392       11.95552  489.2392       11.95552  221.1224 2.704279  221.1224 2.704279  -0.000000      0.000000 
1 1 1 0  14 12 o 201.8932 2.617739  407.8771       10.56609  407.8771       10.56609  407.8771       10.56609  201.8932 2.617739  201.8932 2.617739  -0.000000      0.000000 
1 1 1 0  14 13 o 10.54018 6.905219  -0.2584977     3.489719  -0.2584977     3.489719  -0.2584977     3.489719  10.54018 6.905219  10.54018 6.905219  0.000000       0.000000 
1 1 1 0  14 14 o 213.8371 2.917575  457.6379       12.47251  457.6379       12.47251  457.6379       12.47251  213.8371 2.917575  213.8371 2.917575  0.000000       0.000000 
1 1 1 0  14 15 o 281.6582 3.391119  793.9757       19.09652  793.9757       19.09652  793.9757       19.09652  281.6582 3.391119  281.6582 3.391119  0.000000       0.000000 
1 1 1 0  14 16 o 17.52640 8.764450  4.556022       3.715904  4.556022       3.715904  4.556022       3.715904  17.52640 8.764450  17.52640 8.764450  0.000000       0.000000 
1 1 1 0  14 17 o 17.97030 9.164735  4.782208       4.103651  4.782208       4.103651  4.782208       4.103651  17.97030 9.164735  17.97030 9.164735  0.000000       0.000000 
1 1 1 0  14 18 o 343.7328 3.982264  1182.983       27.36844  1182.983       27.36844  1182.983       27.36844  343.7328 3.982264  343.7328 3.982264  -0.000000      0.000000 
1 1 1 0  14 19 o 97.98846 3.222765  96.38733       6.300881  96.38733       6.300881  96.38733       6.300881  97.98846 3.222765  97.98846 3.222765  0.000000       0.000000 
1 1 1 0  14 20 o 48.21581 6.168814  23.62023       5.977760  23.62023       5.977760  23.62023       5.977760  48.21581 6.168814  48.21581 6.168814  0.000000       0.000000 
1 1 1 0  14 21 o 164.6414 2.886977  271.4872       9.499791  271.4872       9.499791  271.4872       9.499791  164.6414 2.886977  164.6414 2.886977  -0.000000      0.000000 
1 1 1 0  14 22 o 41.31225 9.135216  19.45195       6.591691  19.45195       6.591691  19.45195       6.591691  41.31225 9.135216  41.31225 9.135216  -0.000000      0.000000 
1 1 1 0  14 23 o 40.95422 10.56308  19.87201       7.464121  19.87201       7.464121  19.87201       7.464121  40.95422 10.56308  40.95422 10.56308  0.000000       0.000000 
1 1 1 0  14 24 o 103.8305 4.184838  108.5044       8.659673  108.5044       8.659673  108.5044       8.659673  103.8305 4.184838  103.8305 4.184838  0.000000       0.000000 
1 1 1 0  14 25 o 53.04165 9.770514  30.89048       9.370542  30.89048       9.370542  30.89048       9.370542  53.04165 9.770514  53.04165 9.770514  -0.000000      0.000000 
1 1 1 0  14 26 o 23.49454 13.28853  7.625682       9.467479  7.625682       9.467479  7.625682       9.467479  23.49454 13.28853  23.49454 13.28853  -0.000000      0.000000 
1 1 1 0  14 27 o 157.5298 4.397099  249.2887       13.82963  249.2887       13.82963  249.2887       13.82963  157.5298 4.397099  157.5298 4.397099  -0.000000      0.000000 
1 1 1 0  14 28 o 164.4078 4.597081  271.7134       15.08980  271.7134       15.08980  271.7134       15.08980  164.4078 4.597081  164.4078 4.597081  0.000000       0.000000 
1 1 1 0  14 29 o 70.53732 10.54101  52.73353       14.21737  52.73353       14.21737  52.73353       14.21737  70.53732 10.54101  70.53732 10.54101  0.000000       0.000000 
1 1 1 0  14 30 o 100.1251 7.956598  103.3344       15.73605  103.3344       15.73605  103.3344       15.73605  100.1251 7.956598  100.1251 7.956598  0.000000       0.000000 
1 1 1 0  14 31 o 32.09525 17.70326  15.96223       16.25304  15.96223       16.25304  15.96223       16.25304  32.09525 17.70326  32.09525 17.70326  -0.000000      0.000000 
1 1 1 0  14 32 o 44.11356 19.51510  30.21192       17.99790  30.21192       17.99790  30.21192       17.99790  44.11356 19.51510  44.11356 19.51510  0.000000       0.000000 
1 1 1 0  14 33 o 142.9688 6.492600  208.3492       18.48259  208.3492       18.48259  208.3492       18.48259  142.9688 6.492600  142.9688 6.492600  -0.000000      0.000000 
1 1 1 0  14 34 o 88.54680 11.00272  82.68695       19.77507  82.68695       19.77507  82.68695       19.77507  88.54680 11.00272  88.54680 11.00272  -0.000000      0.000000 
1 1 1 0  14 35 o 14.67006 10.91924  -60.74696      22.68317  -60.74696      22.68317  -60.74696      22.68317  14.67006 10.91924  14.67006 10.91924  -0.000000      0.000000 
1 1 1 0  15 1  o 88.25319 2.181435  78.03400       3.845154  78.03400       3.845154  78.03400       3.845154  88.25319 2.181435  88.25319 2.181435  0.000000       0.000000 
1 1 1 0  15 2  o 149.5350 2.161858  223.7621       6.462442  223.7621       6.462442  223.7621       6.462442  149.5350 2.161858  149.5350 2.161858  0.000000       0.000000 
1 1 1 0  15 3  o 63.97494 2.381047  41.10114       3.037348  41.10114       3.037348  41.10114       3.037348  63.97494 2.381047  63.97494 2.381047  0.000000       0.000000 
1 1 1 0  15 4  o 372.3530 3.849548  1387.228       28.66093  1387.228       28.66093  1387.228       28.66093  372.3530 3.849548  372.3530 3.849548  0.000000       0.000000 
1 1 1 0  15 5  o 695.9155 6.880297  4848.189       95.74109  4848.189       95.74109  4848.189       95.74109  695.9155 6.880297  695.9155 6.880297  0.000000       0.000000 
1 1 1 0  15 6  o 197.7474 2.484581  391.2686       9.822913  391.2686       9.822913  391.2686       9.822913  197.7474 2.484581  197.7474 2.484581  -0.000000      0.000000 
1 1 1 0  15 7  f 528.4566 5.195353  2794.877       54.89845  2794.877       54.89845  2794.877       54.89845  528.4566 5.195353  528.4566 5.195353  0.000000       0.000000 
1 1 1 0  15 8  o 44.31075 3.923224  20.09820       3.425095  20.09820       3.425095  20.09820       3.425095  44.31075 3.923224  44.31075 3.923224  -0.000000      0.000000 
1 1 1 0  15 9  o 93.90699 2.222127  88.34160       4.168275  88.34160       4.168275  88.34160       4.168275  93.90699 2.222127  93.90699 2.222127  0.000000       0.000000 
1 1 1 0  15 10 o 120.4169 2.309588  145.1788       5.557701  145.1788       5.557701  145.1788       5.557701  120.4169 2.309588  120.4169 2.309588  0.000000       0.000000 
1 1 1 0  15 11 o 86.32211 2.644431  74.73815       4.556022  74.73815       4.556022  74.73815       4.556022  86.32211 2.644431  86.32211 2.644431  0.000000       0.000000 
1 1 1 0  15 12 o 448.4957 5.134769  2013.859       46.04491  2013.859       46.04491  2013.859       46.04491  448.4957 5.134769  448.4957 5.134769  0.000000       0.000000 
1 1 1 0  15 13 o 210.9886 2.719367  445.4885       11.47084  445.4885       11.47084  445.4885       11.47084  210.9886 2.719367  210.9886 2.719367  -0.000000      0.000000 
1 1 1 0  15 14 o 235.0360 2.963701  552.8620       13.92656  552.8620       13.92656  552.8620       13.92656  235.0360 2.963701  235.0360 2.963701  0.000000       0.000000 
1 1 1 0  15 15 o 335.7033 4.005374  1128.246       26.88376  1128.246       26.88376  1128.246       26.88376  335.7033 4.005374  335.7033 4.005374  -0.000000      0.000000 
1 1 1 0  15 16 o 170.0693 2.518663  289.5175       8.562737  289.5175       8.562737  289.5175       8.562737  170.0693 2.518663  170.0693 2.518663  -0.000000      0.000000 
1 1 1 0  15 17 o 306.3305 3.798644  939.5423       23.26479  939.5423       23.26479  939.5423       23.26479  306.3305 3.798644  306.3305 3.798644  -0.000000      0.000000 
1 1 1 0  15 18 f 24.40083 10.18406  8.433488       4.943769  8.433488       4.943769  8.433488       4.943769  24.40083 10.18406  24.40083 10.18406  0.000000       0.000000 
1 1 1 0  15 19 o 120.7827 2.892941  146.2128       6.979438  146.2128       6.979438  146.2128       6.979438  120.7827 2.892941  120.7827 2.892941  -0.000000      0.000000 
1 1 1 0  15 20 o 45.49213 6.317502  21.35837       5.622325  21.35837       5.622325  21.35837       5.622325  45.49213 6.317502  45.49213 6.317502  0.000000       0.000000 
1 1 1 0  15 21 o 186.4474 2.973868  348.1318       11.08309  348.1318       11.08309  348.1318       11.08309  186.4474 2.973868  186.4474 2.973868  -0.000000      0.000000 
1 1 1 0  15 22 o 485.2820 5.588093  2361.215       54.21989  2361.215       54.21989  2361.215       54.21989  485.2820 5.588093  485.2820 5.588093  0.000000       0.000000 
1 1 1 0  15 23 o 55.79248 6.983417  32.69996       7.593370  32.69996       7.593370  32.69996       7.593370  55.79248 6.983417  55.79248 6.983417  -0.000000      0.000000 
1 1 1 0  15 24 o 44.93594 9.773913  22.97398       7.690307  22.97398       7.690307  22.97398       7.690307  44.93594 9.773913  44.93594 9.773913  -0.000000      0.000000 
1 1 1 0  15 25 o 275.5292 3.889346  760.7911       21.42300  760.7911       21.42300  760.7911       21.42300  275.5292 3.889346  275.5292 3.889346  0.000000       0.000000 
1 1 1 0  15 26 o 13.51292 9.492438  -8.401175      9.241293  -8.401175      9.241293  -8.401175      9.241293  13.51292 9.492438  13.51292 9.492438  0.000000       0.000000 
1 1 1 0  15 27 o 139.7481 4.740351  196.5552       13.21570  196.5552       13.21570  196.5552       13.21570  139.7481 4.740351  139.7481 4.740351  0.000000       0.000000 
1 1 1 0  15 28 o 153.4861 5.022232  237.2363       15.38061  237.2363       15.38061  237.2363       15.38061  153.4861 5.022232  153.4861 5.022232  -0.000000      0.000000 
1 1 1 0  15 29 o 45.68079 15.71393  27.91775       12.89257  27.91775       12.89257  27.91775       12.89257  45.68079 15.71393  45.68079 15.71393  -0.000000      0.000000 
1 1 1 0  15 30 o 33.43906 17.17731  17.57784       14.47587  17.57784       14.47587  17.57784       14.47587  33.43906 17.17731  33.43906 17.17731  0.000000       0.000000 
1 1 1 0  15 31 o 21.32575 14.27824  -3.069660      16.31767  -3.069660      16.31767  -3.069660      16.31767  21.32575 14.27824  21.32575 14.27824  0.000000       0.000000 
1 1 1 0  15 32 o 31.23400 18.64062  13.95888       20.13051  13.95888       20.13051  13.95888       20.13051  31.23400 18.64062  31.23400 18.64062  0.000000       0.000000 
1 1 1 0  15 33 o 21.54092 15.04763  -14.89593      22.58624  -14.89593      22.58624  -14.89593      22.58624  21.54092 15.04763  21.54092 15.04763  0.000000       0.000000 
1 1 1 0  15 34 o 117.8914 9.153514  146.2774       21.32606  146.2774       21.32606  146.2774       21.32606  117.8914 9.153514  117.8914 9.153514  0.000000       0.000000 
1 1 1 0  15 35 o 46.62370 21.55233  37.51448       22.00462  37.51448       22.00462  37.51448       22.00462  46.62370 21.55233  46.62370 21.55233  -0.000000      0.000000 
1 1 1 0  16 0  f 291.2300 4.479237  848.9065       26.07595  848.9065       26.07595  848.9065       26.07595  291.2300 4.479237  291.2300 4.479237  -0.000000      0.000000 
1 1 1 0  16 1  o 320.4926 3.504452  1027.755       22.45699  1027.755       22.45699  1027.755       22.45699  320.4926 3.504452  320.4926 3.504452  -0.000000      0.000000 
1 1 1 0  16 2  o 554.5197 5.563189  3077.609       61.68401  3077.609       61.68401  3077.609       61.68401  554.5197 5.563189  554.5197 5.563189  -0.000000      0.000000 
1 1 1 0  16 3  o 73.67358 2.329629  54.44608       3.425095  54.44608       3.425095  54.44608       3.425095  73.67358 2.329629  73.67358 2.329629  -0.000000      0.000000 
1 1 1 0  16 4  o 41.35607 3.974305  17.57784       3.231221  17.57784       3.231221  17.57784       3.231221  41.35607 3.974305  41.35607 3.974305  0.000000       0.000000 
1 1 1 0  16 5  o 153.2147 2.173198  234.9098       6.656316  234.9098       6.656316  234.9098       6.656316  153.2147 2.173198  153.2147 2.173198  0.000000       0.000000 
1 1 1 0  16 6  o 48.21618 3.349936  23.58792       3.198909  23.58792       3.198909  23.58792       3.198909  48.21618 3.349936  48.21618 3.349936  -0.000000      0.000000 
1 1 1 0  16 7  o 452.8242 5.049922  2052.310       45.72178  2052.310       45.72178  2052.310       45.72178  452.8242 5.049922  452.8242 5.049922  -0.000000      0.000000 
1 1 1 0  16 8  o 38.98588 4.100492  15.70374       3.134285  15.70374       3.134285  15.70374       3.134285  38.98588 4.100492  38.98588 4.100492  0.000000       0.000000 
1 1 1 0  16 9  o 220.1005 3.069596  484.8448       13.50651  484.8448       13.50651  484.8448       13.50651  220.1005 3.069596  220.1005 3.069596  0.000000       0.000000 
1 1 1 0  16 10 o 180.5000 2.561070  326.0625       9.241293  326.0625       9.241293  326.0625       9.241293  180.5000 2.561070  180.5000 2.561070  -0.000000      0.000000 
1 1 1 0  16 11 o 144.7187 2.379327  209.6416       6.882501  209.6416       6.882501  209.6416       6.882501  144.7187 2.379327  144.7187 2.379327  -0.000000      0.000000 
1 1 1 0  16 12 o 63.64621 3.267436  40.84264       4.135963  40.84264       4.135963  40.84264       4.135963  63.64621 3.267436  63.64621 3.267436  0.000000       0.000000 
1 1 1 0  16 13 o 188.3801 2.625501  355.1758       9.887537  355.1758       9.887537  355.1758       9.887537  188.3801 2.625501  188.3801 2.625501  0.000000       0.000000 
1 1 1 0  16 14 o 258.9631 3.370214  671.3186       17.44860  671.3186       17.44860  671.3186       17.44860  258.9631 3.370214  258.9631 3.370214  0.000000       0.000000 
1 1 1 0  16 15 o 130.4591 2.553295  170.4469       6.656316  170.4469       6.656316  170.4469       6.656316  130.4591 2.553295  130.4591 2.553295  0.000000       0.000000 
1 1 1 0  16 16 o 192.9777 2.621523  372.7537       10.11372  372.7537       10.11372  372.7537       10.11372  192.9777 2.621523  192.9777 2.621523  -0.000000      0.000000 
1 1 1 0  16 17 f 20.29028 9.799562  6.107008       4.588334  6.107008       4.588334  6.107008       4.588334  20.29028 9.799562  20.29028 9.799562  0.000000       0.000000 
1 1 1 0  16 18 o 52.27789 4.772164  28.04700       4.911457  28.04700       4.911457  28.04700       4.911457  52.27789 4.772164  52.27789 4.772164  -0.000000      0.000000 
1 1 1 0  16 19 o 144.3389 2.710882  208.6723       7.819556  208.6723       7.819556  208.6723       7.819556  144.3389 2.710882  144.3389 2.710882  0.000000       0.000000 
1 1 1 0  16 20 o 137.4681 3.247751  189.4465       8.918171  189.4465       8.918171  189.4465       8.918171  137.4681 3.247751  137.4681 3.247751  0.000000       0.000000 
1 1 1 0  16 21 o 326.7061 4.115829  1069.179       26.88376  1069.179       26.88376  1069.179       26.88376  326.7061 4.115829  326.7061 4.115829  -0.000000      0.000000 
1 1 1 0  16 22 f 123.3539 3.095299  152.5783       7.625682  152.5783       7.625682  152.5783       7.625682  123.3539 3.095299  123.3539 3.095299  -0.000000      0.000000 
1 1 1 0  16 23 o 71.17767 5.559713  51.73186       7.819556  51.73186       7.819556  51.73186       7.819556  71.17767 5.559713  71.17767 5.559713  0.000000       0.000000 
1 1 1 0  16 24 o 139.4023 3.761075  195.0365       10.46916  195.0365       10.46916  195.0365       10.46916  139.4023 3.761075  139.4023 3.761075  -0.000000      0.000000 
1 1 1 0  16 25 o 146.7639 3.958326  216.2333       11.60008  216.2333       11.60008  216.2333       11.60008  146.7639 3.958326  146.7639 3.958326  0.000000       0.000000 
1 1 1 0  16 26 o 66.56039 9.019652  47.14352       11.66471  47.14352       11.66471  47.14352       11.66471  66.56039 9.019652  66.56039 9.019652  -0.000000      0.000000 
1 1 1 0  16 27 o 144.8546 4.459483  211.0311       12.89257  211.0311       12.89257  211.0311       12.89257  144.8546 4.459483  144.8546 4.459483  -0.000000      0.000000 
1 1 1 0  16 28 o 152.5522 4.605543  234.1989       14.02350  234.1989       14.02350  234.1989       14.02350  152.5522 4.605543  152.5522 4.605543  0.000000       0.000000 
1 1 1 0  16 29 o 85.15965 8.183361  75.44902       13.70038  75.44902       13.70038  75.44902       13.70038  85.15965 8.183361  85.15965 8.183361  0.000000       0.000000 
1 1 1 0  16 30 o 21.87700 14.52038  -1.389425      16.09148  -1.389425      16.09148  -1.389425      16.09148  21.87700 14.52038  21.87700 14.52038  -0.000000      0.000000 
1 1 1 0  16 31 o 18.58961 13.07164  -14.50818      17.61016  -14.50818      17.61016  -14.50818      17.61016  18.58961 13.07164  18.58961 13.07164  -0.000000      0.000000 
1 1 1 0  16 32 o 34.10075 19.74941  18.45027       21.51993  18.45027       21.51993  18.45027       21.51993  34.10075 19.74941  34.10075 19.74941  0.000000       0.000000 
1 1 1 0  16 33 o 20.68773 14.56881  -16.67310      22.03693  -16.67310      22.03693  -16.67310      22.03693  20.68773 14.56881  20.68773 14.56881  -0.000000      0.000000 
1 1 1 0  16 34 o 52.94225 21.10186  43.91230       21.51993  43.91230       21.51993  43.91230       21.51993  52.94225 21.10186  52.94225 21.10186  -0.000000      0.000000 
1 1 1 0  16 35 o 66.72769 20.16416  62.07177       23.42635  62.07177       23.42635  62.07177       23.42635  66.72769 20.16416  66.72769 20.16416  0.000000       0.000000 
1 1 1 0  17 1  o 131.4712 2.139501  172.9996       5.622325  172.9996       5.622325  172.9996       5.622325  131.4712 2.139501  131.4712 2.139501  0.000000       0.000000 
1 1 1 0  17 2  o 165.9936 2.453909  275.7524       8.142678  275.7524       8.142678  275.7524       8.142678  165.9936 2.453909  165.9936 2.453909  0.000000       0.000000 
1 1 1 0  17 3  o 54.74036 3.512332  30.34117       3.812841  30.34117       3.812841  30.34117       3.812841  54.74036 3.512332  54.74036 3.512332  -0.000000      0.000000 
1 1 1 0  17 4  o 628.5631 6.802866  3956.275       85.49812  3956.275       85.49812  3956.275       85.49812  628.5631 6.802866  628.5631 6.802866  0.000000       0.000000 
1 1 1 0  17 5  o 46.25065 4.259468  21.93999       3.877466  21.93999       3.877466  21.93999       3.877466  46.25065 4.259468  46.25065 4.259468  0.000000       0.000000 
1 1 1 0  17 6  o 92.99656 2.348650  86.66136       4.362149  86.66136       4.362149  86.66136       4.362149  92.99656 2.348650  92.99656 2.348650  0.000000       0.000000 
1 1 1 0  17 7  o 105.0659 2.355331  110.5724       4.943769  110.5724       4.943769  110.5724       4.943769  105.0659 2.355331  105.0659 2.355331  0.000000       0.000000 
1 1 1 0  17 8  o 21.51094 8.622644  6.430130       3.586656  6.430130       3.586656  6.430130       3.586656  21.51094 8.622644  21.51094 8.622644  -0.000000      0.000000 
1 1 1 0  17 9  o 113.6637 2.518620  129.4104       5.719262  129.4104       5.719262  129.4104       5.719262  113.6637 2.518620  113.6637 2.518620  0.000000       0.000000 
1 1 1 0  17 10 o 241.5975 3.291470  584.2371       15.89761  584.2371       15.89761  584.2371       15.89761  241.5975 3.291470  241.5975 3.291470  0.000000       0.000000 
1 1 1 0  17 11 o 78.09314 2.759068  61.23165       4.297524  61.23165       4.297524  61.23165       4.297524  78.09314 2.759068  78.09314 2.759068  -0.000000      0.000000 
1 1 1 0  17 12 o 330.8680 3.829381  1095.901       25.33278  1095.901       25.33278  1095.901       25.33278  330.8680 3.829381  330.8680 3.829381  0.000000       0.000000 
1 1 1 0  17 13 o 193.3701 2.691483  374.2724       10.40453  374.2724       10.40453  374.2724       10.40453  193.3701 2.691483  193.3701 2.691483  0.000000       0.000000 
1 1 1 0  17 14 o 330.5327 3.994722  1093.898       26.39908  1093.898       26.39908  1093.898       26.39908  330.5327 3.994722  330.5327 3.994722  0.000000       0.000000 
1 1 1 0  17 15 f 55.10931 4.302485  30.95510       4.685271  30.95510       4.685271  30.95510       4.685271  55.10931 4.302485  55.10931 4.302485  -0.000000      0.000000 
1 1 1 0  17 16 o 14.78977 9.172027  1.744860       5.266891  1.744860       5.266891  1.744860       5.266891  14.78977 9.172027  14.78977 9.172027  0.000000       0.000000 
1 1 1 0  17 17 o 62.78492 4.233525  40.00252       5.266891  40.00252       5.266891  40.00252       5.266891  62.78492 4.233525  62.78492 4.233525  0.000000       0.000000 
1 1 1 0  17 18 o 40.16655 8.288096  18.09484       5.880823  18.09484       5.880823  18.09484       5.880823  40.16655 8.288096  40.16655 8.288096  0.000000       0.000000 
1 1 1 0  17 19 o 72.40383 3.974735  52.95972       5.719262  52.95972       5.719262  52.95972       5.719262  72.40383 3.974735  72.40383 3.974735  0.000000       0.000000 
1 1 1 0  17 20 o 27.42029 11.95404  10.85690       6.753253  10.85690       6.753253  10.85690       6.753253  27.42029 11.95404  27.42029 11.95404  0.000000       0.000000 
1 1 1 0  17 21 o 197.1030 3.067260  389.1037       12.08477  389.1037       12.08477  389.1037       12.08477  197.1030 3.067260  197.1030 3.067260  -0.000000      0.000000 
1 1 1 0  17 22 o 79.06062 4.610130  63.26731       7.237936  63.26731       7.237936  63.26731       7.237936  79.06062 4.610130  79.06062 4.610130  0.000000       0.000000 
1 1 1 0  17 23 o 209.8207 3.413101  441.1263       14.31431  441.1263       14.31431  441.1263       14.31431  209.8207 3.413101  209.8207 3.413101  0.000000       0.000000 
1 1 1 0  17 24 o 155.6241 3.700458  242.9555       11.50315  242.9555       11.50315  242.9555       11.50315  155.6241 3.700458  155.6241 3.700458  -0.000000      0.000000 
1 1 1 0  17 25 o 105.3757 5.474094  112.3496       11.47084  112.3496       11.47084  112.3496       11.47084  105.3757 5.474094  105.3757 5.474094  0.000000       0.000000 
1 1 1 0  17 26 o 35.63319 16.09760  18.96727       12.24633  18.96727       12.24633  18.96727       12.24633  35.63319 16.09760  35.63319 16.09760  -0.000000      0.000000 
1 1 1 0  17 27 o 131.6765 5.393655  175.0676       14.15275  175.0676       14.15275  175.0676       14.15275  131.6765 5.393655  131.6765 5.393655  0.000000       0.000000 
1 1 1 0  17 28 o 112.1558 6.043888  127.7625       13.47419  127.7625       13.47419  127.7625       13.47419  112.1558 6.043888  112.1558 6.043888  0.000000       0.000000 
1 1 1 0  17 29 o 83.74115 10.22663  74.86740       16.70542  74.86740       16.70542  74.86740       16.70542  83.74115 10.22663  83.74115 10.22663  0.000000       0.000000 
1 1 1 0  17 30 o 22.31916 14.84586  -1.583298      16.96391  -1.583298      16.96391  -1.583298      16.96391  22.31916 14.84586  22.31916 14.84586  -0.000000      0.000000 
1 1 1 0  17 31 o 48.46881 18.19873  33.79858       16.41460  33.79858       16.41460  33.79858       16.41460  48.46881 18.19873  48.46881 18.19873  0.000000       0.000000 
1 1 1 0  17 32 o 37.18677 19.90948  23.58792       20.03357  23.58792       20.03357  23.58792       20.03357  37.18677 19.90948  37.18677 19.90948  -0.000000      0.000000 
1 1 1 0  17 33 o 89.86517 12.42592  88.18002       21.87537  88.18002       21.87537  88.18002       21.87537  89.86517 12.42592  89.86517 12.42592  0.000000       0.000000 
1 1 1 0  17 34 o 30.66542 19.18409  13.08645       23.55560  13.08645       23.55560  13.08645       23.55560  30.66542 19.18409  30.66542 19.18409  0.000000       0.000000 
1 1 1 0  18 0  o 230.2677 4.290240  530.9220       19.74276  530.9220       19.74276  530.9220       19.74276  230.2677 4.290240  230.2677 4.290240  0.000000       0.000000 
1 1 1 0  18 1  o 65.58161 2.869506  43.26605       3.748217  43.26605       3.748217  43.26605       3.748217  65.58161 2.869506  65.58161 2.869506  0.000000       0.000000 
1 1 1 0  18 2  o 309.0971 3.659960  956.1830       22.61855  956.1830       22.61855  956.1830       22.61855  309.0971 3.659960  309.0971 3.659960  0.000000       0.000000 
1 1 1 0  18 3  o 19.73568 9.015506  5.686950       3.845154  5.686950       3.845154  5.686950       3.845154  19.73568 9.015506  19.73568 9.015506  0.000000       0.000000 
1 1 1 0  18 4  o 196.1189 2.579467  384.9031       10.11372  384.9031       10.11372  384.9031       10.11372  196.1189 2.579467  196.1189 2.579467  -0.000000      0.000000 
1 1 1 0  18 5  o 68.84603 3.230199  47.72514       4.426773  47.72514       4.426773  47.72514       4.426773  68.84603 3.230199  68.84603 3.230199  0.000000       0.000000 
1 1 1 0  18 6  o 46.08836 4.202105  21.77843       3.812841  21.77843       3.812841  21.77843       3.812841  46.08836 4.202105  46.08836 4.202105  0.000000       0.000000 
1 1 1 0  18 7  o 306.0448 3.622532  937.4420       22.16618  937.4420       22.16618  937.4420       22.16618  306.0448 3.622532  306.0448 3.622532  0.000000       0.000000 
1 1 1 0  18 8  o 647.5880 7.037238  4202.849       91.12045  4202.849       91.12045  4202.849       91.12045  647.5880 7.037238  647.5880 7.037238  0.000000       0.000000 
1 1 1 0  18 9  o 407.4633 4.771418  1662.496       38.87159  1662.496       38.87159  1662.496       38.87159  407.4633 4.771418  407.4633 4.771418  0.000000       0.000000 
1 1 1 0  18 10 o 169.7809 2.742166  288.5804       9.305918  288.5804       9.305918  288.5804       9.305918  169.7809 2.742166  169.7809 2.742166  0.000000       0.000000 
1 1 1 0  18 11 o 149.2521 2.502080  223.0189       7.464121  223.0189       7.464121  223.0189       7.464121  149.2521 2.502080  149.2521 2.502080  0.000000       0.000000 
1 1 1 0  18 12 o 172.9014 2.552188  299.2434       8.821234  299.2434       8.821234  299.2434       8.821234  172.9014 2.552188  172.9014 2.552188  0.000000       0.000000 
1 1 1 0  18 13 o 47.09007 4.537829  22.81242       4.200588  22.81242       4.200588  22.81242       4.200588  47.09007 4.537829  47.09007 4.537829  0.000000       0.000000 
1 1 1 0  18 14 o 100.9607 2.756955  102.2035       5.557701  102.2035       5.557701  102.2035       5.557701  100.9607 2.756955  100.9607 2.756955  0.000000       0.000000 
1 1 1 0  18 15 o 161.3020 2.625764  260.5011       8.465800  260.5011       8.465800  260.5011       8.465800  161.3020 2.625764  161.3020 2.625764  0.000000       0.000000 
1 1 1 0  18 16 o 33.22013 9.493264  13.47419       5.460764  13.47419       5.460764  13.47419       5.460764  33.22013 9.493264  33.22013 9.493264  -0.000000      0.000000 
1 1 1 0  18 17 o 50.44835 5.291792  26.33446       5.234579  26.33446       5.234579  26.33446       5.234579  50.44835 5.291792  50.44835 5.291792  0.000000       0.000000 
1 1 1 0  18 18 o 286.3838 3.798172  821.5056       21.74612  821.5056       21.74612  821.5056       21.74612  286.3838 3.798172  286.3838 3.798172  0.000000       0.000000 
1 1 1 0  18 19 o 13.61742 8.993990  -0.8078053     6.074697  -0.8078053     6.074697  -0.8078053     6.074697  13.61742 8.993990  13.61742 8.993990  -0.000000      0.000000 
1 1 1 0  18 20 o 98.80264 4.070221  98.26144       8.013429  98.26144       8.013429  98.26144       8.013429  98.80264 4.070221  98.80264 4.070221  -0.000000      0.000000 
1 1 1 0  18 21 o 30.20774 12.94927  13.15107       7.948804  13.15107       7.948804  13.15107       7.948804  30.20774 12.94927  30.20774 12.94927  0.000000       0.000000 
1 1 1 0  18 22 o 34.88076 12.68157  16.34998       8.110365  16.34998       8.110365  16.34998       8.110365  34.88076 12.68157  34.88076 12.68157  -0.000000      0.000000 
1 1 1 0  18 23 o 229.3873 3.488168  527.2384       15.99454  527.2384       15.99454  527.2384       15.99454  229.3873 3.488168  229.3873 3.488168  -0.000000      0.000000 
1 1 1 0  18 24 o 185.5112 3.556174  345.0621       13.18338  345.0621       13.18338  345.0621       13.18338  185.5112 3.556174  185.5112 3.556174  0.000000       0.000000 
1 1 1 0  18 25 o 84.42300 6.210076  72.79942       10.37222  72.79942       10.37222  72.79942       10.37222  84.42300 6.210076  84.42300 6.210076  0.000000       0.000000 
1 1 1 0  18 26 o 85.48510 6.597818  74.86740       11.14771  74.86740       11.14771  74.86740       11.14771  85.48510 6.597818  85.48510 6.597818  0.000000       0.000000 
1 1 1 0  18 27 o 14.27432 10.22597  -15.12212      12.18170  -15.12212      12.18170  -15.12212      12.18170  14.27432 10.22597  14.27432 10.22597  -0.000000      0.000000 
1 1 1 0  18 28 o 17.29839 11.85882  -6.010072      12.44020  -6.010072      12.44020  -6.010072      12.44020  17.29839 11.85882  17.29839 11.85882  0.000000       0.000000 
1 1 1 0  18 29 f 120.9441 6.831667  149.4440       16.41460  149.4440       16.41460  149.4440       16.41460  120.9441 6.831667  120.9441 6.831667  0.000000       0.000000 
1 1 1 0  18 30 o 96.61380 9.463977  98.55226       17.96559  98.55226       17.96559  98.55226       17.96559  96.61380 9.463977  96.61380 9.463977  0.000000       0.000000 
1 1 1 0  18 31 o 47.48371 21.24294  36.60974       21.32606  36.60974       21.32606  36.60974       21.32606  47.48371 21.24294  47.48371 21.24294  -0.000000      0.000000 
1 1 1 0  18 32 o 28.36381 18.13016  7.916492       22.23080  7.916492       22.23080  7.916492       22.23080  28.36381 18.13016  28.36381 18.13016  0.000000       0.000000 
1 1 1 0  18 33 o 91.37154 14.90965  96.25808       25.39740  96.25808       25.39740  96.25808       25.39740  91.37154 14.90965  91.37154 14.90965  0.000000       0.000000 
1 1 1 0  18 34 o 66.78654 21.18196  64.17206       24.81578  64.17206       24.81578  64.17206       24.81578  66.78654 21.18196  66.78654 21.18196  0.000000       0.000000 
1 1 1 0  19 1  o 170.3850 2.618448  290.5837       8.918171  290.5837       8.918171  290.5837       8.918171  170.3850 2.618448  170.3850 2.618448  -0.000000      0.000000 
1 1 1 0  19 2  o 406.2809 4.594273  1652.479       37.32061  1652.479       37.32061  1652.479       37.32061  406.2809 4.594273  406.2809 4.594273  -0.000000      0.000000 
1 1 1 0  19 3  o 346.7725 4.031252  1203.695       27.95007  1203.695       27.95007  1203.695       27.95007  346.7725 4.031252  346.7725 4.031252  0.000000       0.000000 
1 1 1 0  19 4  o 26.23991 8.737777  8.853546       4.071339  8.853546       4.071339  8.853546       4.071339  26.23991 8.737777  26.23991 8.737777  0.000000       0.000000 
1 1 1 0  19 5  o 76.55166 2.900429  58.87285       4.426773  58.87285       4.426773  58.87285       4.426773  76.55166 2.900429  76.55166 2.900429  -0.000000      0.000000 
1 1 1 0  19 6  o 193.1560 2.593974  373.4000       10.01679  373.4000       10.01679  373.4000       10.01679  193.1560 2.593974  193.1560 2.593974  0.000000       0.000000 
1 1 1 0  19 7  o 182.1917 2.563886  332.2342       9.338230  332.2342       9.338230  332.2342       9.338230  182.1917 2.563886  182.1917 2.563886  0.000000       0.000000 
1 1 1 0  19 8  o 224.8195 2.947501  505.9123       13.24801  505.9123       13.24801  505.9123       13.24801  224.8195 2.947501  224.8195 2.947501  -0.000000      0.000000 
1 1 1 0  19 9  o 144.2018 2.623632  208.2199       7.561058  208.2199       7.561058  208.2199       7.561058  144.2018 2.623632  144.2018 2.623632  0.000000       0.000000 
1 1 1 0  19 10 o 262.4595 3.325251  689.5750       17.44860  689.5750       17.44860  689.5750       17.44860  262.4595 3.325251  262.4595 3.325251  -0.000000      0.000000 
1 1 1 0  19 11 o 173.1471 2.716776  300.1482       9.402855  300.1482       9.402855  300.1482       9.402855  173.1471 2.716776  173.1471 2.716776  0.000000       0.000000 
1 1 1 0  19 12 o 9.451829 6.619497  -3.909778      4.426773  -3.909778      4.426773  -3.909778      4.426773  9.451829 6.619497  9.451829 6.619497  -0.000000      0.000000 
1 1 1 0  19 13 o 62.85158 3.807615  39.97021       4.749896  39.97021       4.749896  39.97021       4.749896  62.85158 3.807615  62.85158 3.807615  -0.000000      0.000000 
1 1 1 0  19 14 o 25.01650 9.858843  8.659673       4.717583  8.659673       4.717583  8.659673       4.717583  25.01650 9.858843  25.01650 9.858843  -0.000000      0.000000 
1 1 1 0  19 15 o 113.5869 2.720166  129.3135       6.171633  129.3135       6.171633  129.3135       6.171633  113.5869 2.720166  113.5869 2.720166  0.000000       0.000000 
1 1 1 0  19 16 o 59.29726 4.548472  35.83424       5.331515  35.83424       5.331515  35.83424       5.331515  59.29726 4.548472  59.29726 4.548472  0.000000       0.000000 
1 1 1 0  19 17 o 36.52485 7.628423  14.99287       4.911457  14.99287       4.911457  14.99287       4.911457  36.52485 7.628423  36.52485 7.628423  -0.000000      0.000000 
1 1 1 0  19 18 o 110.2706 3.111554  121.9786       6.850189  121.9786       6.850189  121.9786       6.850189  110.2706 3.111554  110.2706 3.111554  0.000000       0.000000 
1 1 1 0  19 19 o 85.29919 3.900301  73.31641       6.624004  73.31641       6.624004  73.31641       6.624004  85.29919 3.900301  85.29919 3.900301  -0.000000      0.000000 
1 1 1 0  19 20 o 260.4580 3.232860  679.3967       16.83466  679.3967       16.83466  679.3967       16.83466  260.4580 3.232860  260.4580 3.232860  -0.000000      0.000000 
1 1 1 0  19 21 o 36.05795 11.77793  16.70542       7.496434  16.70542       7.496434  16.70542       7.496434  36.05795 11.77793  36.05795 11.77793  0.000000       0.000000 
1 1 1 0  19 22 o 60.53628 7.217597  38.38691       8.530425  38.38691       8.530425  38.38691       8.530425  60.53628 7.217597  60.53628 7.217597  -0.000000      0.000000 
1 1 1 0  19 23 o 10.03497 7.359952  -16.02686      8.013429  -16.02686      8.013429  -16.02686      8.013429  10.03497 7.359952  10.03497 7.359952  -0.000000      0.000000 
1 1 1 0  19 24 o 35.74302 14.42454  18.12715       10.01679  18.12715       10.01679  18.12715       10.01679  35.74302 14.42454  35.74302 14.42454  -0.000000      0.000000 
1 1 1 0  19 25 o 170.9956 3.963553  293.5888       13.53882  293.5888       13.53882  293.5888       13.53882  170.9956 3.963553  170.9956 3.963553  0.000000       0.000000 
1 1 1 0  19 26 o 13.12647 9.598877  -24.91272      13.28032  -24.91272      13.28032  -24.91272      13.28032  13.12647 9.598877  13.12647 9.598877  -0.000000      0.000000 
1 1 1 0  19 27 o 61.38334 14.10704  44.39698       15.05749  44.39698       15.05749  44.39698       15.05749  61.38334 14.10704  61.38334 14.10704  -0.000000      0.000000 
1 1 1 0  19 28 o 116.8695 6.681187  139.4918       15.50986  139.4918       15.50986  139.4918       15.50986  116.8695 6.681187  116.8695 6.681187  0.000000       0.000000 
1 1 1 0  19 29 o 95.27935 9.675885  96.12883       18.09484  96.12883       18.09484  96.12883       18.09484  95.27935 9.675885  95.27935 9.675885  -0.000000      0.000000 
1 1 1 0  19 30 o 85.23329 11.48988  79.64960       19.03189  79.64960       19.03189  79.64960       19.03189  85.23329 11.48988  85.23329 11.48988  0.000000       0.000000 
1 1 1 0  19 31 o 20.70363 14.37591  -9.855226      19.38733  -9.855226      19.38733  -9.855226      19.38733  20.70363 14.37591  20.70363 14.37591  -0.000000      0.000000 
1 1 1 0  19 32 o 30.00405 18.30943  13.05413       20.32438  13.05413       20.32438  13.05413       20.32438  30.00405 18.30943  30.00405 18.30943  -0.000000      0.000000 
1 1 1 0  19 33 o 40.21974 22.25999  30.95510       25.81746  30.95510       25.81746  30.95510       25.81746  40.21974 22.25999  40.21974 22.25999  0.000000       0.000000 
1 1 1 0  20 0  o 229.1496 4.579829  525.9783       20.97063  525.9783       20.97063  525.9783       20.97063  229.1496 4.579829  229.1496 4.579829  0.000000       0.000000 
1 1 1 0  20 1  o 448.6894 5.006418  2016.315       44.91398  2016.315       44.91398  2016.315       44.91398  448.6894 5.006418  448.6894 5.006418  -0.000000      0.000000 
1 1 1 0  20 2  o 87.30298 2.633100  76.45070       4.588334  76.45070       4.588334  76.45070       4.588334  87.30298 2.633100  87.30298 2.633100  -0.000000      0.000000 
1 1 1 0  20 3  o 88.46391 2.598281  78.48637       4.588334  78.48637       4.588334  78.48637       4.588334  88.46391 2.598281  88.46391 2.598281  -0.000000      0.000000 
1 1 1 0  20 4  o 172.9002 2.720664  299.2757       9.402855  299.2757       9.402855  299.2757       9.402855  172.9002 2.720664  172.9002 2.720664  0.000000       0.000000 
1 1 1 0  20 5  o 311.6275 3.728802  972.2099       23.23248  972.2099       23.23248  972.2099       23.23248  311.6275 3.728802  311.6275 3.728802  -0.000000      0.000000 
1 1 1 0  20 6  o 50.96157 4.110075  26.49602       4.135963  26.49602       4.135963  26.49602       4.135963  50.96157 4.110075  50.96157 4.110075  -0.000000      0.000000 
1 1 1 0  20 7  o 201.8797 2.754125  407.9417       11.11540  407.9417       11.11540  407.9417       11.11540  201.8797 2.754125  201.8797 2.754125  0.000000       0.000000 
1 1 1 0  20 8  o 279.5364 3.306974  782.2141       18.48259  782.2141       18.48259  782.2141       18.48259  279.5364 3.306974  279.5364 3.306974  0.000000       0.000000 
1 1 1 0  20 9  o 78.20459 3.569262  61.58708       5.557701  61.58708       5.557701  61.58708       5.557701  78.20459 3.569262  78.20459 3.569262  -0.000000      0.000000 
1 1 1 0  20 10 o 293.1327 3.622318  860.3127       21.22912  860.3127       21.22912  860.3127       21.22912  293.1327 3.622318  293.1327 3.622318  -0.000000      0.000000 
1 1 1 0  20 11 o 256.6640 3.431961  659.5892       17.61016  659.5892       17.61016  659.5892       17.61016  256.6640 3.431961  256.6640 3.431961  0.000000       0.000000 
1 1 1 0  20 12 o 54.89619 4.869819  30.89048       5.266891  30.89048       5.266891  30.89048       5.266891  54.89619 4.869819  54.89619 4.869819  0.000000       0.000000 
1 1 1 0  20 13 o 10.08752 7.130473  -5.525389      5.396140  -5.525389      5.396140  -5.525389      5.396140  10.08752 7.130473  10.08752 7.130473  -0.000000      0.000000 
1 1 1 0  20 14 o 213.3329 2.924483  455.6668       12.47251  455.6668       12.47251  455.6668       12.47251  213.3329 2.924483  213.3329 2.924483  -0.000000      0.000000 
1 1 1 0  20 15 o 95.04991 3.374804  90.76501       6.397818  90.76501       6.397818  90.76501       6.397818  95.04991 3.374804  95.04991 3.374804  -0.000000      0.000000 
1 1 1 0  20 16 o 16.31112 10.03353  2.358792       6.203945  2.358792       6.203945  2.358792       6.203945  16.31112 10.03353  16.31112 10.03353  0.000000       0.000000 
1 1 1 0  20 17 o 146.4257 2.771665  214.7793       8.110365  214.7793       8.110365  214.7793       8.110365  146.4257 2.771665  146.4257 2.771665  0.000000       0.000000 
1 1 1 0  20 18 o 168.3172 3.131565  283.8628       10.53378  283.8628       10.53378  283.8628       10.53378  168.3172 3.131565  168.3172 3.131565  -0.000000      0.000000 
1 1 1 0  20 19 o 164.5685 3.301560  271.4549       10.85690  271.4549       10.85690  271.4549       10.85690  164.5685 3.301560  164.5685 3.301560  0.000000       0.000000 
1 1 1 0  20 20 o 198.2609 3.122767  393.7567       12.37558  393.7567       12.37558  393.7567       12.37558  198.2609 3.122767  198.2609 3.122767  0.000000       0.000000 
1 1 1 0  20 21 o 21.25202 12.53168  5.525389       8.918171  5.525389       8.918171  5.525389       8.918171  21.25202 12.53168  21.25202 12.53168  -0.000000      0.000000 
1 1 1 0  20 22 o 96.98012 5.433329  95.28872       10.46916  95.28872       10.46916  95.28872       10.46916  96.98012 5.433329  96.98012 5.433329  -0.000000      0.000000 
1 1 1 0  20 23 o 139.5513 4.036311  195.6828       11.24465  195.6828       11.24465  195.6828       11.24465  139.5513 4.036311  139.5513 4.036311  -0.000000      0.000000 
1 1 1 0  20 24 o 271.3596 3.543844  738.2049       19.22577  738.2049       19.22577  738.2049       19.22577  271.3596 3.543844  271.3596 3.543844  -0.000000      0.000000 
1 1 1 0  20 25 o 16.95784 11.78765  -9.305918      13.34494  -9.305918      13.34494  -9.305918      13.34494  16.95784 11.78765  16.95784 11.78765  0.000000       0.000000 
1 1 1 0  20 26 o 51.54583 14.66688  33.21696       13.08645  33.21696       13.08645  33.21696       13.08645  51.54583 14.66688  51.54583 14.66688  0.000000       0.000000 
1 1 1 0  20 27 o 24.47420 14.69472  7.431809       12.63408  7.431809       12.63408  7.431809       12.63408  24.47420 14.69472  24.47420 14.69472  0.000000       0.000000 
1 1 1 0  20 28 o 35.42487 17.55908  20.25976       14.86362  20.25976       14.86362  20.25976       14.86362  35.42487 17.55908  35.42487 17.55908  0.000000       0.000000 
1 1 1 0  20 29 f 131.7030 6.535797  177.2002       17.12547  177.2002       17.12547  177.2002       17.12547  131.7030 6.535797  131.7030 6.535797  -0.000000      0.000000 
1 1 1 0  20 30 o 152.1627 7.276786  237.9471       22.03693  237.9471       22.03693  237.9471       22.03693  152.1627 7.276786  152.1627 7.276786  -0.000000      0.000000 
1 1 1 0  20 31 f 28.85265 18.03164  10.40453       20.74444  10.40453       20.74444  10.40453       20.74444  28.85265 18.03164  28.85265 18.03164  -0.000000      0.000000 
1 1 1 0  20 32 o 87.75719 15.04942  90.11876       24.29879  90.11876       24.29879  90.11876       24.29879  87.75719 15.04942  87.75719 15.04942  -0.000000      0.000000 
1 1 1 0  21 1  o 109.3656 3.033535  119.9429       6.624004  119.9429       6.624004  119.9429       6.624004  109.3656 3.033535  109.3656 3.033535  -0.000000      0.000000 
1 1 1 0  21 2  o 340.2630 4.113223  1159.362       27.98238  1159.362       27.98238  1159.362       27.98238  340.2630 4.113223  340.2630 4.113223  0.000000       0.000000 
1 1 1 0  21 3  o 150.4976 2.524343  226.7671       7.593370  226.7671       7.593370  226.7671       7.593370  150.4976 2.524343  150.4976 2.524343  0.000000       0.000000 
1 1 1 0  21 4  o 307.7390 3.807512  948.2665       23.42635  948.2665       23.42635  948.2665       23.42635  307.7390 3.807512  307.7390 3.807512  0.000000       0.000000 
1 1 1 0  21 5  o 137.0772 2.311552  188.1217       6.333194  188.1217       6.333194  188.1217       6.333194  137.0772 2.311552  137.0772 2.311552  0.000000       0.000000 
1 1 1 0  21 6  o 217.8027 2.879223  474.8603       12.53714  474.8603       12.53714  474.8603       12.53714  217.8027 2.879223  217.8027 2.879223  0.000000       0.000000 
1 1 1 0  21 7  o 50.33187 4.665085  26.01133       4.620646  26.01133       4.620646  26.01133       4.620646  50.33187 4.665085  50.33187 4.665085  0.000000       0.000000 
1 1 1 0  21 8  o 187.9381 2.743594  353.5926       10.30760  353.5926       10.30760  353.5926       10.30760  187.9381 2.743594  187.9381 2.743594  0.000000       0.000000 
1 1 1 0  21 9  o 111.7667 2.909867  125.2421       6.494755  125.2421       6.494755  125.2421       6.494755  111.7667 2.909867  111.7667 2.909867  0.000000       0.000000 
1 1 1 0  21 10 o 91.17393 3.198225  83.49476       5.816198  83.49476       5.816198  83.49476       5.816198  91.17393 3.198225  91.17393 3.198225  0.000000       0.000000 
1 1 1 0  21 11 o 208.4789 3.116865  435.2455       12.98951  435.2455       12.98951  435.2455       12.98951  208.4789 3.116865  208.4789 3.116865  0.000000       0.000000 
1 1 1 0  21 12 o 152.9149 2.770171  234.1989       8.465800  234.1989       8.465800  234.1989       8.465800  152.9149 2.770171  152.9149 2.770171  0.000000       0.000000 
1 1 1 0  21 13 f 155.6049 3.003118  242.5678       9.338230  242.5678       9.338230  242.5678       9.338230  155.6049 3.003118  155.6049 3.003118  -0.000000      0.000000 
1 1 1 0  21 14 o 79.78881 4.195730  64.26899       6.656316  64.26899       6.656316  64.26899       6.656316  79.78881 4.195730  79.78881 4.195730  -0.000000      0.000000 
1 1 1 0  21 15 o 15.17574 9.444506  1.777172       5.622325  1.777172       5.622325  1.777172       5.622325  15.17574 9.444506  15.17574 9.444506  0.000000       0.000000 
1 1 1 0  21 16 f 116.8195 2.963843  136.8422       6.914814  136.8422       6.914814  136.8422       6.914814  116.8195 2.963843  116.8195 2.963843  0.000000       0.000000 
1 1 1 0  21 17 o 99.60722 3.774801  99.78011       7.496434  99.78011       7.496434  99.78011       7.496434  99.60722 3.774801  99.60722 3.774801  0.000000       0.000000 
1 1 1 0  21 18 f 50.25918 11.28872  29.01637       9.887537  29.01637       9.887537  29.01637       9.887537  50.25918 11.28872  50.25918 11.28872  0.000000       0.000000 
1 1 1 0  21 19 o 23.68435 12.98760  8.110365       8.691985  8.110365       8.691985  8.110365       8.691985  23.68435 12.98760  23.68435 12.98760  0.000000       0.000000 
1 1 1 0  21 20 o 119.8807 3.944604  144.4356       9.435166  144.4356       9.435166  144.4356       9.435166  119.8807 3.944604  119.8807 3.944604  0.000000       0.000000 
1 1 1 0  21 21 o 162.8123 3.805185  266.0265       12.37558  266.0265       12.37558  266.0265       12.37558  162.8123 3.805185  162.8123 3.805185  -0.000000      0.000000 
1 1 1 0  21 22 o 34.66640 14.78432  17.48091       10.37222  17.48091       10.37222  17.48091       10.37222  34.66640 14.78432  34.66640 14.78432  0.000000       0.000000 
1 1 1 0  21 23 o 40.94509 13.14755  21.58456       9.467479  21.58456       9.467479  21.58456       9.467479  40.94509 13.14755  40.94509 13.14755  -0.000000      0.000000 
1 1 1 0  21 24 o 67.29025 9.093850  48.40370       11.89089  48.40370       11.89089  48.40370       11.89089  67.29025 9.093850  67.29025 9.093850  0.000000       0.000000 
1 1 1 0  21 25 o 19.94491 12.84351  1.486362       11.40621  1.486362       11.40621  1.486362       11.40621  19.94491 12.84351  19.94491 12.84351  0.000000       0.000000 
1 1 1 0  21 26 o 47.83440 15.96479  30.59967       13.57113  30.59967       13.57113  30.59967       13.57113  47.83440 15.96479  47.83440 15.96479  0.000000       0.000000 
1 1 1 0  21 27 o 99.95887 8.406104  104.1423       16.57616  104.1423       16.57616  104.1423       16.57616  99.95887 8.406104  99.95887 8.406104  -0.000000      0.000000 
1 1 1 0  21 28 o 35.64093 18.68130  21.06756       17.35166  21.06756       17.35166  21.06756       17.35166  35.64093 18.68130  35.64093 18.68130  -0.000000      0.000000 
1 1 1 0  21 29 o 27.45426 16.78642  9.790600       17.15779  9.790600       17.15779  9.790600       17.15779  27.45426 16.78642  27.45426 16.78642  0.000000       0.000000 
1 1 1 0  21 30 o 18.71070 13.28627  -17.48091      19.32270  -17.48091      19.32270  -17.48091      19.32270  18.71070 13.28627  18.71070 13.28627  0.000000       0.000000 
1 1 1 0  21 31 o 26.03757 16.85963  5.363828       20.06589  5.363828       20.06589  5.363828       20.06589  26.03757 16.85963  26.03757 16.85963  0.000000       0.000000 
1 1 1 0  21 32 o 22.93916 15.60043  -3.392782      20.77675  -3.392782      20.77675  -3.392782      20.77675  22.93916 15.60043  22.93916 15.60043  0.000000       0.000000 
1 1 1 0  22 0  o 125.3465 3.810053  157.6190       9.532103  157.6190       9.532103  157.6190       9.532103  125.3465 3.810053  125.3465 3.810053  -0.000000      0.000000 
1 1 1 0  22 1  o 162.7334 2.831383  265.1863       9.208981  265.1863       9.208981  265.1863       9.208981  162.7334 2.831383  162.7334 2.831383  -0.000000      0.000000 
1 1 1 0  22 2  o 13.22622 8.350089  0.9370542      4.588334  0.9370542      4.588334  0.9370542      4.588334  13.22622 8.350089  13.22622 8.350089  0.000000       0.000000 
1 1 1 0  22 3  o 30.40483 7.495370  10.79228       3.942090  10.79228       3.942090  10.79228       3.942090  30.40483 7.495370  30.40483 7.495370  0.000000       0.000000 
1 1 1 0  22 4  o 77.19797 3.341068  59.97147       5.137642  59.97147       5.137642  59.97147       5.137642  77.19797 3.341068  77.19797 3.341068  0.000000       0.000000 
1 1 1 0  22 5  o 176.2597 2.668698  311.0374       9.402855  311.0374       9.402855  311.0374       9.402855  176.2597 2.668698  176.2597 2.668698  0.000000       0.000000 
1 1 1 0  22 6  o 125.5220 2.925278  157.9098       7.334872  157.9098       7.334872  157.9098       7.334872  125.5220 2.925278  125.5220 2.925278  0.000000       0.000000 
1 1 1 0  22 7  o 223.3957 3.045965  499.6761       13.60344  499.6761       13.60344  499.6761       13.60344  223.3957 3.045965  223.3957 3.045965  0.000000       0.000000 
1 1 1 0  22 8  o 150.6073 2.769737  227.1872       8.336551  227.1872       8.336551  227.1872       8.336551  150.6073 2.769737  150.6073 2.769737  0.000000       0.000000 
1 1 1 0  22 9  o 106.2366 3.184708  113.2543       6.753253  113.2543       6.753253  113.2543       6.753253  106.2366 3.184708  106.2366 3.184708  0.000000       0.000000 
1 1 1 0  22 10 f 17.27556 9.990107  3.845154       5.493076  3.845154       5.493076  3.845154       5.493076  17.27556 9.990107  17.27556 9.990107  0.000000       0.000000 
1 1 1 0  22 11 o 67.20460 3.848768  45.65716       5.137642  45.65716       5.137642  45.65716       5.137642  67.20460 3.848768  67.20460 3.848768  -0.000000      0.000000 
1 1 1 0  22 12 o 41.51236 8.054963  19.06421       5.977760  19.06421       5.977760  19.06421       5.977760  41.51236 8.054963  41.51236 8.054963  -0.000000      0.000000 
1 1 1 0  22 13 o 204.6805 3.119486  419.5741       12.76332  419.5741       12.76332  419.5741       12.76332  204.6805 3.119486  204.6805 3.119486  0.000000       0.000000 
1 1 1 0  22 14 o 246.8502 3.168904  610.2162       15.63911  610.2162       15.63911  610.2162       15.63911  246.8502 3.168904  246.8502 3.168904  0.000000       0.000000 
1 1 1 0  22 15 o 192.1962 2.977340  369.9749       11.43852  369.9749       11.43852  369.9749       11.43852  192.1962 2.977340  192.1962 2.977340  -0.000000      0.000000 
1 1 1 0  22 16 o 66.26551 5.586570  44.97860       7.302560  44.97860       7.302560  44.97860       7.302560  66.26551 5.586570  66.26551 5.586570  0.000000       0.000000 
1 1 1 0  22 17 o 205.5634 3.011608  423.2254       12.37558  423.2254       12.37558  423.2254       12.37558  205.5634 3.011608  205.5634 3.011608  0.000000       0.000000 
1 1 1 0  22 18 o 24.58068 12.72610  9.047421       7.981117  9.047421       7.981117  9.047421       7.981117  24.58068 12.72610  24.58068 12.72610  0.000000       0.000000 
1 1 1 0  22 19 o 210.9952 3.163973  446.0378       13.34494  446.0378       13.34494  446.0378       13.34494  210.9952 3.163973  210.9952 3.163973  -0.000000      0.000000 
1 1 1 0  22 20 o 158.2446 3.024501  251.0013       9.564416  251.0013       9.564416  251.0013       9.564416  158.2446 3.024501  158.2446 3.024501  0.000000       0.000000 
1 1 1 0  22 21 o 48.46426 12.11342  27.85313       10.14603  27.85313       10.14603  27.85313       10.14603  48.46426 12.11342  48.46426 12.11342  -0.000000      0.000000 
1 1 1 0  22 22 o 19.73998 12.59750  1.906421       10.69534  1.906421       10.69534  1.906421       10.69534  19.73998 12.59750  19.73998 12.59750  0.000000       0.000000 
1 1 1 0  22 23 o 59.53281 9.526801  38.06379       10.63072  38.06379       10.63072  38.06379       10.63072  59.53281 9.526801  59.53281 9.526801  0.000000       0.000000 
1 1 1 0  22 24 f 29.20660 16.06947  13.02182       13.34494  13.02182       13.34494  13.02182       13.34494  29.20660 16.06947  29.20660 16.06947  -0.000000      0.000000 
1 1 1 0  22 25 o 31.50590 16.63190  15.70374       13.82963  15.70374       13.82963  15.70374       13.82963  31.50590 16.63190  31.50590 16.63190  0.000000       0.000000 
1 1 1 0  22 26 o 20.25122 13.60068  -3.198909      15.02518  -3.198909      15.02518  -3.198909      15.02518  20.25122 13.60068  20.25122 13.60068  -0.000000      0.000000 
1 1 1 0  22 27 o 66.83650 15.37616  53.83215       17.86865  53.83215       17.86865  53.83215       17.86865  66.83650 15.37616  66.83650 15.37616  0.000000       0.000000 
1 1 1 0  22 28 o 102.6009 8.244929  110.0231       16.70542  110.0231       16.70542  110.0231       16.70542  102.6009 8.244929  102.6009 8.244929  -0.000000      0.000000 
1 1 1 0  22 29 o 27.01644 16.40927  9.952163       16.15611  9.952163       16.15611  9.952163       16.15611  27.01644 16.40927  27.01644 16.40927  0.000000       0.000000 
1 1 1 0  22 30 o 44.80082 18.94458  32.05371       17.06085  32.05371       17.06085  32.05371       17.06085  44.80082 18.94458  44.80082 18.94458  0.000000       0.000000 
1 1 1 0  22 31 o 17.67507 12.79773  -29.21024      21.61687  -29.21024      21.61687  -29.21024      21.61687  17.67507 12.79773  17.67507 12.79773  0.000000       0.000000 
1 1 1 0  23 1  f 126.0673 2.835407  159.2669       7.140999  159.2669       7.140999  159.2669       7.140999  126.0673 2.835407  126.0673 2.835407  0.000000       0.000000 
1 1 1 0  23 2  o 186.3382 2.958245  347.7117       11.01847  347.7117       11.01847  347.7117       11.01847  186.3382 2.958245  186.3382 2.958245  -0.000000      0.000000 
1 1 1 0  23 3  o 97.60394 3.052268  95.61184       5.945447  95.61184       5.945447  95.61184       5.945447  97.60394 3.052268  97.60394 3.052268  0.000000       0.000000 
1 1 1 0  23 4  o 105.2634 2.874869  111.1217       6.042384  111.1217       6.042384  111.1217       6.042384  105.2634 2.874869  105.2634 2.874869  0.000000       0.000000 
1 1 1 0  23 5  o 129.3816 2.800046  167.7327       7.237936  167.7327       7.237936  167.7327       7.237936  129.3816 2.800046  129.3816 2.800046  -0.000000      0.000000 
1 1 1 0  23 6  o 119.7022 3.014049  143.6601       7.205624  143.6601       7.205624  143.6601       7.205624  119.7022 3.014049  119.7022 3.014049  0.000000       0.000000 
1 1 1 0  23 7  o 207.0120 3.076467  429.1385       12.73101  429.1385       12.73101  429.1385       12.73101  207.0120 3.076467  207.0120 3.076467  0.000000       0.000000 
1 1 1 0  23 8  o 150.6260 2.930667  227.2841       8.821234  227.2841       8.821234  227.2841       8.821234  150.6260 2.930667  150.6260 2.930667  0.000000       0.000000 
1 1 1 0  23 9  o 109.8716 3.300379  121.1385       7.237936  121.1385       7.237936  121.1385       7.237936  109.8716 3.300379  109.8716 3.300379  -0.000000      0.000000 
1 1 1 0  23 10 o 41.93991 8.790551  19.80739       6.494755  19.80739       6.494755  19.80739       6.494755  41.93991 8.790551  41.93991 8.790551  -0.000000      0.000000 
1 1 1 0  23 11 o 101.7585 3.198209  103.9484       6.494755  103.9484       6.494755  103.9484       6.494755  101.7585 3.198209  101.7585 3.198209  0.000000       0.000000 
1 1 1 0  23 12 o 224.8640 3.069207  506.3647       13.79731  506.3647       13.79731  506.3647       13.79731  224.8640 3.069207  224.8640 3.069207  0.000000       0.000000 
1 1 1 0  23 13 o 227.0832 3.245752  516.5107       14.73437  516.5107       14.73437  516.5107       14.73437  227.0832 3.245752  227.0832 3.245752  0.000000       0.000000 
1 1 1 0  23 14 o 144.4003 3.158495  209.0277       9.112044  209.0277       9.112044  209.0277       9.112044  144.4003 3.158495  144.4003 3.158495  -0.000000      0.000000 
1 1 1 0  23 15 o 24.45618 11.88031  8.950483       6.753253  8.950483       6.753253  8.950483       6.753253  24.45618 11.88031  24.45618 11.88031  0.000000       0.000000 
1 1 1 0  23 16 o 15.54698 10.26800  -0.9693664     7.916492  -0.9693664     7.916492  -0.9693664     7.916492  15.54698 10.26800  15.54698 10.26800  0.000000       0.000000 
1 1 1 0  23 17 o 139.9480 3.097265  196.3613       8.659673  196.3613       8.659673  196.3613       8.659673  139.9480 3.097265  139.9480 3.097265  -0.000000      0.000000 
1 1 1 0  23 18 o 89.64872 5.337655  81.52372       9.499791  81.52372       9.499791  81.52372       9.499791  89.64872 5.337655  89.64872 5.337655  0.000000       0.000000 
1 1 1 0  23 19 o 147.8988 2.656387  219.1737       7.851868  219.1737       7.851868  219.1737       7.851868  147.8988 2.656387  147.8988 2.656387  0.000000       0.000000 
1 1 1 0  23 20 o 21.46144 12.34855  6.203945       8.336551  6.203945       8.336551  6.203945       8.336551  21.46144 12.34855  21.46144 12.34855  0.000000       0.000000 
1 1 1 0  23 21 o 16.95206 11.15753  -0.6462443     9.241293  -0.6462443     9.241293  -0.6462443     9.241293  16.95206 11.15753  16.95206 11.15753  0.000000       0.000000 
1 1 1 0  23 22 o 108.2510 5.401478  118.7474       11.63240  118.7474       11.63240  118.7474       11.63240  108.2510 5.401478  108.2510 5.401478  -0.000000      0.000000 
1 1 1 0  23 23 f 33.92955 15.89560  17.77172       11.98783  17.77172       11.98783  17.77172       11.98783  33.92955 15.89560  33.92955 15.89560  0.000000       0.000000 
1 1 1 0  23 24 o 26.71241 15.68040  9.822913       13.86194  9.822913       13.86194  9.822913       13.86194  26.71241 15.68040  26.71241 15.68040  -0.000000      0.000000 
1 1 1 0  23 25 o 78.40862 10.03106  66.30466       15.31599  66.30466       15.31599  66.30466       15.31599  78.40862 10.03106  78.40862 10.03106  0.000000       0.000000 
1 1 1 0  23 26 o 35.70862 17.94475  20.93831       15.60680  20.93831       15.60680  20.93831       15.60680  35.70862 17.94475  35.70862 17.94475  0.000000       0.000000 
1 1 1 0  23 27 o 48.91128 17.13675  33.63702       15.15443  33.63702       15.15443  33.63702       15.15443  48.91128 17.13675  48.91128 17.13675  0.000000       0.000000 
1 1 1 0  23 28 o 29.40466 16.92652  13.79731       15.67142  13.79731       15.67142  13.79731       15.67142  29.40466 16.92652  29.40466 16.92652  -0.000000      0.000000 
1 1 1 0  23 29 o 78.24458 12.48078  68.92195       18.32102  68.92195       18.32102  68.92195       18.32102  78.24458 12.48078  78.24458 12.48078  0.000000       0.000000 
1 1 1 0  23 30 o 20.13453 14.00164  -9.822913      18.99958  -9.822913      18.99958  -9.822913      18.99958  20.13453 14.00164  20.13453 14.00164  0.000000       0.000000 
1 1 1 0  24 0  o 200.9174 4.314495  404.5166       17.31935  404.5166       17.31935  404.5166       17.31935  200.9174 4.314495  200.9174 4.314495  0.000000       0.000000 
1 1 1 0  24 1  o 198.8774 3.072381  396.0832       12.21402  396.0832       12.21402  396.0832       12.21402  198.8774 3.072381  198.8774 3.072381  0.000000       0.000000 
1 1 1 0  24 2  o 94.30022 3.384654  89.34327       6.365506  89.34327       6.365506  89.34327       6.365506  94.30022 3.384654  94.30022 3.384654  0.000000       0.000000 
1 1 1 0  24 3  o 102.6988 2.915526  105.7902       5.977760  105.7902       5.977760  105.7902       5.977760  102.6988 2.915526  102.6988 2.915526  -0.000000      0.000000 
1 1 1 0  24 4  o 115.3887 2.916436  133.4818       6.720941  133.4818       6.720941  133.4818       6.720941  115.3887 2.916436  115.3887 2.916436  0.000000       0.000000 
1 1 1 0  24 5  o 264.9885 3.543724  703.2108       18.77340  703.2108       18.77340  703.2108       18.77340  264.9885 3.543724  264.9885 3.543724  -0.000000      0.000000 
1 1 1 0  24 6  o 17.12943 10.04863  3.586656       5.686950  3.586656       5.686950  3.586656       5.686950  17.12943 10.04863  17.12943 10.04863  -0.000000      0.000000 
1 1 1 0  24 7  o 283.5394 3.459848  805.1235       19.61351  805.1235       19.61351  805.1235       19.61351  283.5394 3.459848  283.5394 3.459848  0.000000       0.000000 
1 1 1 0  24 8  f 213.6706 3.056133  457.2178       13.05413  457.2178       13.05413  457.2178       13.05413  213.6706 3.056133  213.6706 3.056133  0.000000       0.000000 
1 1 1 0  24 9  o 13.26189 8.783942  -0.9047420     5.848510  -0.9047420     5.848510  -0.9047420     5.848510  13.26189 8.783942  13.26189 8.783942  -0.000000      0.000000 
1 1 1 0  24 10 o 96.58798 3.505992  93.77004       6.753253  93.77004       6.753253  93.77004       6.753253  96.58798 3.505992  96.58798 3.505992  -0.000000      0.000000 
1 1 1 0  24 11 o 132.7117 2.888244  176.5216       7.657995  176.5216       7.657995  176.5216       7.657995  132.7117 2.888244  132.7117 2.888244  0.000000       0.000000 
1 1 1 0  24 12 o 90.73801 4.095315  82.97776       7.399497  82.97776       7.399497  82.97776       7.399497  90.73801 4.095315  90.73801 4.095315  0.000000       0.000000 
1 1 1 0  24 13 o 56.15040 7.334599  33.28158       8.013429  33.28158       8.013429  33.28158       8.013429  56.15040 7.334599  56.15040 7.334599  -0.000000      0.000000 
1 1 1 0  24 14 o 100.6892 4.301092  102.1389       8.627361  102.1389       8.627361  102.1389       8.627361  100.6892 4.301092  100.6892 4.301092  -0.000000      0.000000 
1 1 1 0  24 15 o 272.5690 3.225488  744.1503       17.57784  744.1503       17.57784  744.1503       17.57784  272.5690 3.225488  272.5690 3.225488  -0.000000      0.000000 
1 1 1 0  24 16 o 69.52890 6.132133  49.69619       8.401175  49.69619       8.401175  49.69619       8.401175  69.52890 6.132133  69.52890 6.132133  0.000000       0.000000 
1 1 1 0  24 17 o 111.5696 3.570297  125.0806       7.948804  125.0806       7.948804  125.0806       7.948804  111.5696 3.570297  111.5696 3.570297  0.000000       0.000000 
1 1 1 0  24 18 o 52.50517 8.223436  29.30718       8.142678  29.30718       8.142678  29.30718       8.142678  52.50517 8.223436  52.50517 8.223436  0.000000       0.000000 
1 1 1 0  24 19 o 214.1902 2.807032  459.6412       12.02014  459.6412       12.02014  459.6412       12.02014  214.1902 2.807032  214.1902 2.807032  0.000000       0.000000 
1 1 1 0  24 20 o 162.0833 3.202446  263.5384       10.37222  263.5384       10.37222  263.5384       10.37222  162.0833 3.202446  162.0833 3.202446  -0.000000      0.000000 
1 1 1 0  24 21 o 34.52559 13.81252  16.99622       9.208981  16.99622       9.208981  16.99622       9.208981  34.52559 13.81252  34.52559 13.81252  -0.000000      0.000000 
1 1 1 0  24 22 o 89.84846 6.709600  82.97776       11.92321  82.97776       11.92321  82.97776       11.92321  89.84846 6.709600  89.84846 6.709600  -0.000000      0.000000 
1 1 1 0  24 23 f 94.78958 6.732597  92.31600       12.63408  92.31600       12.63408  92.31600       12.63408  94.78958 6.732597  94.78958 6.732597  0.000000       0.000000 
1 1 1 0  24 24 o 135.8686 5.633493  187.3785       15.25136  187.3785       15.25136  187.3785       15.25136  135.8686 5.633493  135.8686 5.633493  0.000000       0.000000 
1 1 1 0  24 25 o 115.0206 6.590780  135.5821       15.05749  135.5821       15.05749  135.5821       15.05749  115.0206 6.590780  115.0206 6.590780  -0.000000      0.000000 
1 1 1 0  24 26 o 24.60127 15.23082  6.979438       14.47587  6.979438       14.47587  6.979438       14.47587  24.60127 15.23082  24.60127 15.23082  0.000000       0.000000 
1 1 1 0  24 27 o 17.40588 12.26580  -12.69870      15.67142  -12.69870      15.67142  -12.69870      15.67142  17.40588 12.26580  17.40588 12.26580  0.000000       0.000000 
1 1 1 0  24 28 o 22.97071 15.34654  -0.6139321     18.61184  -0.6139321     18.61184  -0.6139321     18.61184  22.97071 15.34654  22.97071 15.34654  -0.000000      0.000000 
1 1 1 0  24 29 o 69.59430 14.98416  59.38985       18.28871  59.38985       18.28871  59.38985       18.28871  69.59430 14.98416  69.59430 14.98416  -0.000000      0.000000 
1 1 1 0  25 1  o 56.58250 6.787429  33.50777       7.496434  33.50777       7.496434  33.50777       7.496434  56.58250 6.787429  56.58250 6.787429  -0.000000      0.000000 
1 1 1 0  25 2  o 233.5319 3.585498  546.3995       16.73773  546.3995       16.73773  546.3995       16.73773  233.5319 3.585498  233.5319 3.585498  0.000000       0.000000 
1 1 1 0  25 3  o 99.61093 3.774658  99.78011       7.496434  99.78011       7.496434  99.78011       7.496434  99.61093 3.774658  99.61093 3.774658  0.000000       0.000000 
1 1 1 0  25 4  o 105.1044 3.606224  110.9925       7.561058  110.9925       7.561058  110.9925       7.561058  105.1044 3.606224  105.1044 3.606224  -0.000000      0.000000 
1 1 1 0  25 5  f 144.1599 3.264983  208.3492       9.402855  208.3492       9.402855  208.3492       9.402855  144.1599 3.264983  144.1599 3.264983  0.000000       0.000000 
1 1 1 0  25 6  o 122.2688 3.348595  149.9933       8.174990  149.9933       8.174990  149.9933       8.174990  122.2688 3.348595  122.2688 3.348595  -0.000000      0.000000 
1 1 1 0  25 7  o 113.9123 3.496252  130.2829       7.948804  130.2829       7.948804  130.2829       7.948804  113.9123 3.496252  113.9123 3.496252  -0.000000      0.000000 
1 1 1 0  25 8  o 82.55793 3.932957  68.72808       6.462442  68.72808       6.462442  68.72808       6.462442  82.55793 3.932957  82.55793 3.932957  0.000000       0.000000 
1 1 1 0  25 9  o 311.5303 3.745540  972.3391       23.32942  972.3391       23.32942  972.3391       23.32942  311.5303 3.745540  311.5303 3.745540  0.000000       0.000000 
1 1 1 0  25 10 o 114.3828 3.226077  131.2845       7.367185  131.2845       7.367185  131.2845       7.367185  114.3828 3.226077  114.3828 3.226077  -0.000000      0.000000 
1 1 1 0  25 11 o 150.4689 3.009092  226.8964       9.047421  226.8964       9.047421  226.8964       9.047421  150.4689 3.009092  150.4689 3.009092  0.000000       0.000000 
1 1 1 0  25 12 o 151.2471 2.897175  229.2229       8.756610  229.2229       8.756610  229.2229       8.756610  151.2471 2.897175  151.2471 2.897175  -0.000000      0.000000 
1 1 1 0  25 13 o 140.4622 3.385987  197.9123       9.499791  197.9123       9.499791  197.9123       9.499791  140.4622 3.385987  140.4622 3.385987  -0.000000      0.000000 
1 1 1 0  25 14 o 83.06615 5.275714  70.08519       8.691985  70.08519       8.691985  70.08519       8.691985  83.06615 5.275714  83.06615 5.275714  0.000000       0.000000 
1 1 1 0  25 15 o 10.81299 7.828714  -12.82795      8.013429  -12.82795      8.013429  -12.82795      8.013429  10.81299 7.828714  10.81299 7.828714  0.000000       0.000000 
1 1 1 0  25 16 o 86.59631 5.474136  76.22451       9.402855  76.22451       9.402855  76.22451       9.402855  86.59631 5.474136  86.59631 5.474136  -0.000000      0.000000 
1 1 1 0  25 17 o 34.29360 13.00314  16.22073       8.336551  16.22073       8.336551  16.22073       8.336551  34.29360 13.00314  34.29360 13.00314  -0.000000      0.000000 
1 1 1 0  25 18 o 68.58930 6.861441  48.85607       9.241293  48.85607       9.241293  48.85607       9.241293  68.58930 6.861441  68.58930 6.861441  0.000000       0.000000 
1 1 1 0  25 19 o 46.60286 11.20255  25.55896       9.047421  25.55896       9.047421  25.55896       9.047421  46.60286 11.20255  46.60286 11.20255  -0.000000      0.000000 
1 1 1 0  25 20 o 16.39551 11.10300  -3.715904      10.37222  -3.715904      10.37222  -3.715904      10.37222  16.39551 11.10300  16.39551 11.10300  -0.000000      0.000000 
1 1 1 0  25 21 o 85.72617 7.320537  76.09526       12.37558  76.09526       12.37558  76.09526       12.37558  85.72617 7.320537  85.72617 7.320537  0.000000       0.000000 
1 1 1 0  25 22 o 59.91669 10.91876  40.13177       11.85858  40.13177       11.85858  40.13177       11.85858  59.91669 10.91876  59.91669 10.91876  0.000000       0.000000 
1 1 1 0  25 23 o 51.64264 13.64782  32.82921       12.14939  32.82921       12.14939  32.82921       12.14939  51.64264 13.64782  51.64264 13.64782  -0.000000      0.000000 
1 1 1 0  25 24 o 50.64979 13.05136  31.40747       11.40621  31.40747       11.40621  31.40747       11.40621  50.64979 13.05136  50.64979 13.05136  -0.000000      0.000000 
1 1 1 0  25 25 o 16.48348 11.68736  -13.76500      14.79899  -13.76500      14.79899  -13.76500      14.79899  16.48348 11.68736  16.48348 11.68736  -0.000000      0.000000 
1 1 1 0  25 26 o 46.64558 17.42519  31.85984       15.08980  31.85984       15.08980  31.85984       15.08980  46.64558 17.42519  46.64558 17.42519  0.000000       0.000000 
1 1 1 0  25 27 o 21.56218 14.57189  -3.134285      17.73941  -3.134285      17.73941  -3.134285      17.73941  21.56218 14.57189  21.56218 14.57189  -0.000000      0.000000 
1 1 1 0  26 0  o 123.0193 4.756468  152.1905       11.66471  152.1905       11.66471  152.1905       11.66471  123.0193 4.756468  123.0193 4.756468  0.000000       0.000000 
1 1 1 0  26 1  o 296.2077 3.568284  878.9246       21.13219  878.9246       21.13219  878.9246       21.13219  296.2077 3.568284  296.2077 3.568284  -0.000000      0.000000 
1 1 1 0  26 2  o 65.69832 5.432887  44.17080       7.044063  44.17080       7.044063  44.17080       7.044063  65.69832 5.432887  65.69832 5.432887  0.000000       0.000000 
1 1 1 0  26 3  o 230.0125 3.190276  529.9203       14.66974  529.9203       14.66974  529.9203       14.66974  230.0125 3.190276  230.0125 3.190276  0.000000       0.000000 
1 1 1 0  26 4  o 78.37827 4.988648  62.33026       7.754931  62.33026       7.754931  62.33026       7.754931  78.37827 4.988648  78.37827 4.988648  0.000000       0.000000 
1 1 1 0  26 5  o 17.23119 10.65828  2.520353       7.076375  2.520353       7.076375  2.520353       7.076375  17.23119 10.65828  17.23119 10.65828  0.000000       0.000000 
1 1 1 0  26 6  o 84.22589 4.126019  71.57156       6.914814  71.57156       6.914814  71.57156       6.914814  84.22589 4.126019  84.22589 4.126019  0.000000       0.000000 
1 1 1 0  26 7  o 77.48627 4.621203  60.81159       7.108687  60.81159       7.108687  60.81159       7.108687  77.48627 4.621203  77.48627 4.621203  -0.000000      0.000000 
1 1 1 0  26 8  f 129.3585 3.201638  167.8297       8.271927  167.8297       8.271927  167.8297       8.271927  129.3585 3.201638  129.3585 3.201638  0.000000       0.000000 
1 1 1 0  26 9  o 111.9007 3.806820  125.8561       8.498112  125.8561       8.498112  125.8561       8.498112  111.9007 3.806820  111.9007 3.806820  0.000000       0.000000 
1 1 1 0  26 10 o 15.42852 10.20341  -1.033991      7.851868  -1.033991      7.851868  -1.033991      7.851868  15.42852 10.20341  15.42852 10.20341  0.000000       0.000000 
1 1 1 0  26 11 o 17.08206 10.50046  2.681914       6.785565  2.681914       6.785565  2.681914       6.785565  17.08206 10.50046  17.08206 10.50046  -0.000000      0.000000 
1 1 1 0  26 12 o 42.62329 9.905028  21.03525       7.334872  21.03525       7.334872  21.03525       7.334872  42.62329 9.905028  42.62329 9.905028  0.000000       0.000000 
1 1 1 0  26 13 f 23.92247 12.48425  8.595049       7.722619  8.595049       7.722619  8.595049       7.722619  23.92247 12.48425  23.92247 12.48425  0.000000       0.000000 
1 1 1 0  26 14 o 60.52793 7.701836  38.71003       9.079732  38.71003       9.079732  38.71003       9.079732  60.52793 7.701836  60.52793 7.701836  0.000000       0.000000 
1 1 1 0  26 15 o 253.1475 2.936649  642.0437       14.86362  642.0437       14.86362  642.0437       14.86362  253.1475 2.936649  253.1475 2.936649  0.000000       0.000000 
1 1 1 0  26 16 o 127.7676 3.966269  164.2107       10.11372  164.2107       10.11372  164.2107       10.11372  127.7676 3.966269  127.7676 3.966269  -0.000000      0.000000 
1 1 1 0  26 17 o 71.89252 6.505044  53.37978       9.208981  53.37978       9.208981  53.37978       9.208981  71.89252 6.505044  71.89252 6.505044  0.000000       0.000000 
1 1 1 0  26 18 o 163.8470 3.424922  269.5485       11.21234  269.5485       11.21234  269.5485       11.21234  163.8470 3.424922  163.8470 3.424922  -0.000000      0.000000 
1 1 1 0  26 19 o 118.2480 4.288804  141.0428       10.11372  141.0428       10.11372  141.0428       10.11372  118.2480 4.288804  118.2480 4.288804  -0.000000      0.000000 
1 1 1 0  26 20 f 45.96508 15.31691  28.24088       12.50483  28.24088       12.50483  28.24088       12.50483  45.96508 15.31691  45.96508 15.31691  -0.000000      0.000000 
1 1 1 0  26 21 o 159.4670 4.099054  256.1389       13.05413  256.1389       13.05413  256.1389       13.05413  159.4670 4.099054  159.4670 4.099054  0.000000       0.000000 
1 1 1 0  26 22 o 25.56262 14.83461  9.467479       12.18170  9.467479       12.18170  9.467479       12.18170  25.56262 14.83461  25.56262 14.83461  0.000000       0.000000 
1 1 1 0  26 23 o 41.26932 17.18659  25.94671       14.08813  25.94671       14.08813  25.94671       14.08813  41.26932 17.18659  41.26932 17.18659  0.000000       0.000000 
1 1 1 0  26 24 o 36.24814 17.04917  21.35837       13.79731  21.35837       13.79731  21.35837       13.79731  36.24814 17.04917  36.24814 17.04917  -0.000000      0.000000 
1 1 1 0  26 25 o 19.75809 13.03243  0.2261855      12.69870  0.2261855      12.69870  0.2261855      12.69870  19.75809 13.03243  19.75809 13.03243  -0.000000      0.000000 
1 1 1 0  26 26 o 25.78409 15.62468  9.305918       14.57281  9.305918       14.57281  9.305918       14.57281  25.78409 15.62468  25.78409 15.62468  -0.000000      0.000000 
1 1 1 0  26 27 o 22.64408 14.82600  2.681914       16.05917  2.681914       16.05917  2.681914       16.05917  22.64408 14.82600  22.64408 14.82600  -0.000000      0.000000 
1 1 1 0  27 1  o 22.38098 12.66045  6.914814       8.595049  6.914814       8.595049  6.914814       8.595049  22.38098 12.66045  22.38098 12.66045  -0.000000      0.000000 
1 1 1 0  27 2  f 242.4233 3.193500  588.6639       15.47755  588.6639       15.47755  588.6639       15.47755  242.4233 3.193500  242.4233 3.193500  0.000000       0.000000 
1 1 1 0  27 3  o 269.6767 3.350082  728.5112       18.06253  728.5112       18.06253  728.5112       18.06253  269.6767 3.350082  269.6767 3.350082  -0.000000      0.000000 
1 1 1 0  27 4  o 179.4158 3.171919  322.5728       11.37390  322.5728       11.37390  322.5728       11.37390  179.4158 3.171919  179.4158 3.171919  0.000000       0.000000 
1 1 1 0  27 5  o 121.0954 2.952395  147.0529       7.140999  147.0529       7.140999  147.0529       7.140999  121.0954 2.952395  121.0954 2.952395  0.000000       0.000000 
1 1 1 0  27 6  o 24.19550 11.58408  8.756610       6.397818  8.756610       6.397818  8.756610       6.397818  24.19550 11.58408  24.19550 11.58408  0.000000       0.000000 
1 1 1 0  27 7  o 175.5171 2.716891  308.5817       9.532103  308.5817       9.532103  308.5817       9.532103  175.5171 2.716891  175.5171 2.716891  0.000000       0.000000 
1 1 1 0  27 8  o 21.41668 11.64899  6.688628       6.947125  6.688628       6.947125  6.688628       6.947125  21.41668 11.64899  21.41668 11.64899  -0.000000      0.000000 
1 1 1 0  27 9  o 21.67985 11.74783  6.882501       7.044063  6.882501       7.044063  6.882501       7.044063  21.67985 11.74783  21.67985 11.74783  -0.000000      0.000000 
1 1 1 0  27 10 o 14.43683 9.827555  -3.651280      8.271927  -3.651280      8.271927  -3.651280      8.271927  14.43683 9.827555  14.43683 9.827555  -0.000000      0.000000 
1 1 1 0  27 11 o 43.82595 11.27998  22.90936       8.530425  22.90936       8.530425  22.90936       8.530425  43.82595 11.27998  43.82595 11.27998  0.000000       0.000000 
1 1 1 0  27 12 o 20.81496 12.14637  5.590013       8.239614  5.590013       8.239614  5.590013       8.239614  20.81496 12.14637  20.81496 12.14637  0.000000       0.000000 
1 1 1 0  27 13 o 39.85189 10.24272  18.93496       7.044063  18.93496       7.044063  18.93496       7.044063  39.85189 10.24272  39.85189 10.24272  0.000000       0.000000 
1 1 1 0  27 14 o 27.35529 13.96406  11.47084       9.532103  11.47084       9.532103  11.47084       9.532103  27.35529 13.96406  27.35529 13.96406  -0.000000      0.000000 
1 1 1 0  27 15 o 91.61903 4.968281  85.11037       9.047421  85.11037       9.047421  85.11037       9.047421  91.61903 4.968281  91.61903 4.968281  0.000000       0.000000 
1 1 1 0  27 16 o 228.6228 3.429080  524.4918       15.67142  524.4918       15.67142  524.4918       15.67142  228.6228 3.429080  228.6228 3.429080  0.000000       0.000000 
1 1 1 0  27 17 o 28.23969 14.18981  12.40789       9.758288  12.40789       9.758288  12.40789       9.758288  28.23969 14.18981  28.23969 14.18981  0.000000       0.000000 
1 1 1 0  27 18 o 70.64385 7.225758  52.15191       10.01679  52.15191       10.01679  52.15191       10.01679  70.64385 7.225758  70.64385 7.225758  -0.000000      0.000000 
1 1 1 0  27 19 o 17.31506 11.30826  0.1938733      9.273605  0.1938733      9.273605  0.1938733      9.273605  17.31506 11.30826  17.31506 11.30826  0.000000       0.000000 
1 1 1 0  27 20 o 108.5608 6.461744  120.7184       13.92656  120.7184       13.92656  120.7184       13.92656  108.5608 6.461744  108.5608 6.461744  0.000000       0.000000 
1 1 1 0  27 21 o 71.82070 8.262341  54.83383       11.60008  54.83383       11.60008  54.83383       11.60008  71.82070 8.262341  71.82070 8.262341  -0.000000      0.000000 
1 1 1 0  27 22 o 87.25793 7.262730  79.35880       12.50483  79.35880       12.50483  79.35880       12.50483  87.25793 7.262730  87.25793 7.262730  0.000000       0.000000 
1 1 1 0  27 23 o 18.82077 12.65135  -2.552665      13.05413  -2.552665      13.05413  -2.552665      13.05413  18.82077 12.65135  18.82077 12.65135  -0.000000      0.000000 
1 1 1 0  27 24 o 23.68521 14.84458  6.074697       14.18506  6.074697       14.18506  6.074697       14.18506  23.68521 14.84458  23.68521 14.84458  0.000000       0.000000 
1 1 1 0  27 25 o 21.69412 14.43008  0.1292489      16.02686  0.1292489      16.02686  0.1292489      16.02686  21.69412 14.43008  21.69412 14.43008  0.000000       0.000000 
1 1 1 0  27 26 o 27.09864 16.04915  11.72933       14.73437  11.72933       14.73437  11.72933       14.73437  27.09864 16.04915  27.09864 16.04915  0.000000       0.000000 
1 1 1 0  27 27 o 36.25444 19.06857  24.71884       18.12715  24.71884       18.12715  24.71884       18.12715  36.25444 19.06857  36.25444 19.06857  0.000000       0.000000 
1 1 1 0  28 0  o 214.5013 4.840989  461.5477       20.74444  461.5477       20.74444  461.5477       20.74444  214.5013 4.840989  214.5013 4.840989  -0.000000      0.000000 
1 1 1 0  28 1  o 96.50194 3.982472  93.80235       7.657995  93.80235       7.657995  93.80235       7.657995  96.50194 3.982472  96.50194 3.982472  0.000000       0.000000 
1 1 1 0  28 2  o 90.70168 4.602935  83.13932       8.304239  83.13932       8.304239  83.13932       8.304239  90.70168 4.602935  90.70168 4.602935  -0.000000      0.000000 
1 1 1 0  28 3  o 196.4279 3.465114  386.8418       13.60344  386.8418       13.60344  386.8418       13.60344  196.4279 3.465114  196.4279 3.465114  0.000000       0.000000 
1 1 1 0  28 4  o 206.4719 3.147225  427.1998       12.98951  427.1998       12.98951  427.1998       12.98951  206.4719 3.147225  206.4719 3.147225  0.000000       0.000000 
1 1 1 0  28 5  o 160.4868 3.729242  258.4977       11.95552  258.4977       11.95552  258.4977       11.95552  160.4868 3.729242  160.4868 3.729242  0.000000       0.000000 
1 1 1 0  28 6  o 127.9733 3.655090  164.5015       9.338230  164.5015       9.338230  164.5015       9.338230  127.9733 3.655090  127.9733 3.655090  0.000000       0.000000 
1 1 1 0  28 7  o 72.29177 6.257799  53.73521       8.918171  53.73521       8.918171  53.73521       8.918171  72.29177 6.257799  72.29177 6.257799  0.000000       0.000000 
1 1 1 0  28 8  o 52.04757 6.958839  27.88544       7.173312  27.88544       7.173312  27.88544       7.173312  52.04757 6.958839  52.04757 6.958839  0.000000       0.000000 
1 1 1 0  28 9  o 138.6862 2.997010  192.9039       8.304239  192.9039       8.304239  192.9039       8.304239  138.6862 2.997010  138.6862 2.997010  0.000000       0.000000 
1 1 1 0  28 10 o 172.2392 2.862681  297.3693       9.855226  297.3693       9.855226  297.3693       9.855226  172.2392 2.862681  172.2392 2.862681  -0.000000      0.000000 
1 1 1 0  28 11 o 117.1076 3.913841  138.0055       9.144357  138.0055       9.144357  138.0055       9.144357  117.1076 3.913841  117.1076 3.913841  0.000000       0.000000 
1 1 1 0  28 12 o 15.93277 10.82779  -4.039027      9.984474  -4.039027      9.984474  -4.039027      9.984474  15.93277 10.82779  15.93277 10.82779  0.000000       0.000000 
1 1 1 0  28 13 o 241.8707 2.639166  586.1436       12.76332  586.1436       12.76332  586.1436       12.76332  241.8707 2.639166  241.8707 2.639166  0.000000       0.000000 
1 1 1 0  28 14 o 121.7246 4.325558  149.4117       10.50147  149.4117       10.50147  149.4117       10.50147  121.7246 4.325558  121.7246 4.325558  0.000000       0.000000 
1 1 1 0  28 15 o 50.11411 12.45651  30.08267       10.79228  30.08267       10.79228  30.08267       10.79228  50.11411 12.45651  50.11411 12.45651  0.000000       0.000000 
1 1 1 0  28 16 o 27.74926 14.71194  12.02014       10.85690  12.02014       10.85690  12.02014       10.85690  27.74926 14.71194  27.74926 14.71194  -0.000000      0.000000 
1 1 1 0  28 17 o 93.11375 6.572562  89.14940       12.11708  89.14940       12.11708  89.14940       12.11708  93.11375 6.572562  93.11375 6.572562  0.000000       0.000000 
1 1 1 0  28 18 o 26.59997 14.55092  10.98615       10.88922  10.98615       10.88922  10.98615       10.88922  26.59997 14.55092  26.59997 14.55092  -0.000000      0.000000 
1 1 1 0  28 19 o 19.29041 12.60393  0.5493076      11.53546  0.5493076      11.53546  0.5493076      11.53546  19.29041 12.60393  19.29041 12.60393  0.000000       0.000000 
1 1 1 0  28 20 o 18.82069 12.67994  -3.037348      13.24801  -3.037348      13.24801  -3.037348      13.24801  18.82069 12.67994  18.82069 12.67994  0.000000       0.000000 
1 1 1 0  28 21 o 28.83163 15.90419  13.50651       13.11876  13.50651       13.11876  13.50651       13.11876  28.83163 15.90419  28.83163 15.90419  0.000000       0.000000 
1 1 1 0  28 22 o 23.92987 14.91120  6.527067       14.05581  6.527067       14.05581  6.527067       14.05581  23.92987 14.91120  23.92987 14.91120  0.000000       0.000000 
1 1 1 0  28 23 o 26.58151 15.59530  10.85690       13.70038  10.85690       13.70038  10.85690       13.70038  26.58151 15.59530  26.58151 15.59530  0.000000       0.000000 
1 1 1 0  28 24 o 18.04691 12.34373  -4.362149      13.31263  -4.362149      13.31263  -4.362149      13.31263  18.04691 12.34373  18.04691 12.34373  0.000000       0.000000 
1 1 1 0  28 25 o 58.60492 15.57569  44.88166       15.73605  44.88166       15.73605  44.88166       15.73605  58.60492 15.57569  58.60492 15.57569  0.000000       0.000000 
1 1 1 0  29 1  o 243.6842 3.137125  595.0941       15.28368  595.0941       15.28368  595.0941       15.28368  243.6842 3.137125  243.6842 3.137125  -0.000000      0.000000 
1 1 1 0  29 2  o 142.7795 3.933052  204.8594       11.21234  204.8594       11.21234  204.8594       11.21234  142.7795 3.933052  142.7795 3.933052  0.000000       0.000000 
1 1 1 0  29 3  o 24.97412 13.79463  9.144357       9.887537  9.144357       9.887537  9.144357       9.887537  24.97412 13.79463  24.97412 13.79463  0.000000       0.000000 
1 1 1 0  29 4  o 30.18089 13.12535  13.34494       8.142678  13.34494       8.142678  13.34494       8.142678  30.18089 13.12535  30.18089 13.12535  0.000000       0.000000 
1 1 1 0  29 5  o 31.23014 13.41774  14.24969       8.530425  14.24969       8.530425  14.24969       8.530425  31.23014 13.41774  31.23014 13.41774  0.000000       0.000000 
1 1 1 0  29 6  o 72.83979 5.840243  54.41376       8.401175  54.41376       8.401175  54.41376       8.401175  72.83979 5.840243  72.83979 5.840243  0.000000       0.000000 
1 1 1 0  29 7  o 126.3846 4.100128  160.7533       10.33991  160.7533       10.33991  160.7533       10.33991  126.3846 4.100128  126.3846 4.100128  0.000000       0.000000 
1 1 1 0  29 8  o 176.7604 3.366287  313.4931       11.89089  313.4931       11.89089  313.4931       11.89089  176.7604 3.366287  176.7604 3.366287  -0.000000      0.000000 
1 1 1 0  29 9  o 153.8927 3.257723  237.6886       10.01679  237.6886       10.01679  237.6886       10.01679  153.8927 3.257723  153.8927 3.257723  -0.000000      0.000000 
1 1 1 0  29 10 o 335.1646 2.839644  1125.693       19.03189  1125.693       19.03189  1125.693       19.03189  335.1646 2.839644  335.1646 2.839644  -0.000000      0.000000 
1 1 1 0  29 11 o 125.9385 3.895258  159.6546       9.790600  159.6546       9.790600  159.6546       9.790600  125.9385 3.895258  125.9385 3.895258  -0.000000      0.000000 
1 1 1 0  29 12 o 36.95651 14.71546  19.61351       10.46916  19.61351       10.46916  19.61351       10.46916  36.95651 14.71546  36.95651 14.71546  0.000000       0.000000 
1 1 1 0  29 13 o 98.60101 5.275150  98.77844       10.33991  98.77844       10.33991  98.77844       10.33991  98.60101 5.275150  98.60101 5.275150  0.000000       0.000000 
1 1 1 0  29 14 o 53.47216 9.028485  31.21360       8.918171  31.21360       8.918171  31.21360       8.918171  53.47216 9.028485  53.47216 9.028485  0.000000       0.000000 
1 1 1 0  29 15 o 26.69126 14.40980  11.08309       10.56609  11.08309       10.56609  11.08309       10.56609  26.69126 14.40980  26.69126 14.40980  0.000000       0.000000 
1 1 1 0  29 16 o 31.64666 15.05701  15.73605       10.79228  15.73605       10.79228  15.73605       10.79228  31.64666 15.05701  31.64666 15.05701  0.000000       0.000000 
1 1 1 0  29 17 o 23.12810 14.33757  5.686950       12.86026  5.686950       12.86026  5.686950       12.86026  23.12810 14.33757  23.12810 14.33757  -0.000000      0.000000 
1 1 1 0  29 18 o 18.85813 12.54454  -1.001679      12.11708  -1.001679      12.11708  -1.001679      12.11708  18.85813 12.54454  18.85813 12.54454  0.000000       0.000000 
1 1 1 0  29 19 o 23.89019 14.44891  7.431809       12.40789  7.431809       12.40789  7.431809       12.40789  23.89019 14.44891  23.89019 14.44891  0.000000       0.000000 
1 1 1 0  29 20 o 20.96204 13.69907  1.389425       13.63575  1.389425       13.63575  1.389425       13.63575  20.96204 13.69907  20.96204 13.69907  0.000000       0.000000 
1 1 1 0  29 21 o 39.68692 16.88708  24.68653       13.53882  24.68653       13.53882  24.68653       13.53882  39.68692 16.88708  39.68692 16.88708  0.000000       0.000000 
1 1 1 0  29 22 o 30.20887 16.87457  15.67142       15.02518  15.67142       15.02518  15.67142       15.02518  30.20887 16.87457  30.20887 16.87457  0.000000       0.000000 
1 1 1 0  29 23 o 21.68452 14.17383  2.391104       14.60512  2.391104       14.60512  2.391104       14.60512  21.68452 14.17383  21.68452 14.17383  0.000000       0.000000 
1 1 1 0  29 24 o 25.31332 15.37526  9.629039       14.18506  9.629039       14.18506  9.629039       14.18506  25.31332 15.37526  25.31332 15.37526  0.000000       0.000000 
1 1 1 0  30 0  o 60.99186 15.23440  44.17080       16.05917  44.17080       16.05917  44.17080       16.05917  60.99186 15.23440  60.99186 15.23440  -0.000000      0.000000 
1 1 1 0  30 1  o 77.18600 7.235019  61.78095       10.98615  61.78095       10.98615  61.78095       10.98615  77.18600 7.235019  77.18600 7.235019  0.000000       0.000000 
1 1 1 0  30 2  o 26.83150 13.17464  11.01847       8.336551  11.01847       8.336551  11.01847       8.336551  26.83150 13.17464  26.83150 13.17464  -0.000000      0.000000 
1 1 1 0  30 3  o 28.18583 13.70073  12.18170       8.982796  12.18170       8.982796  12.18170       8.982796  28.18583 13.70073  28.18583 13.70073  0.000000       0.000000 
1 1 1 0  30 4  o 25.14617 14.18711  9.176668       10.75997  9.176668       10.75997  9.176668       10.75997  25.14617 14.18711  25.14617 14.18711  -0.000000      0.000000 
1 1 1 0  30 5  o 137.1284 4.309695  189.4142       11.79396  189.4142       11.79396  189.4142       11.79396  137.1284 4.309695  137.1284 4.309695  -0.000000      0.000000 
1 1 1 0  30 6  o 39.98314 12.86164  20.74444       9.047421  20.74444       9.047421  20.74444       9.047421  39.98314 12.86164  39.98314 12.86164  0.000000       0.000000 
1 1 1 0  30 7  o 41.92397 12.93682  22.48930       9.467479  22.48930       9.467479  22.48930       9.467479  41.92397 12.93682  41.92397 12.93682  -0.000000      0.000000 
1 1 1 0  30 8  o 20.48377 12.62338  4.168275       9.855226  4.168275       9.855226  4.168275       9.855226  20.48377 12.62338  20.48377 12.62338  0.000000       0.000000 
1 1 1 0  30 9  o 145.2541 4.178630  212.4851       12.11708  212.4851       12.11708  212.4851       12.11708  145.2541 4.178630  145.2541 4.178630  -0.000000      0.000000 
1 1 1 0  30 10 o 56.52447 8.466423  33.96014       9.144357  33.96014       9.144357  33.96014       9.144357  56.52447 8.466423  56.52447 8.466423  -0.000000      0.000000 
1 1 1 0  30 11 o 83.37178 5.553682  71.08688       9.176668  71.08688       9.176668  71.08688       9.176668  83.37178 5.553682  83.37178 5.553682  0.000000       0.000000 
1 1 1 0  30 12 o 79.18802 7.382886  65.36761       11.50315  65.36761       11.50315  65.36761       11.50315  79.18802 7.382886  79.18802 7.382886  0.000000       0.000000 
1 1 1 0  30 13 o 18.01931 12.11098  -2.875787      11.95552  -2.875787      11.95552  -2.875787      11.95552  18.01931 12.11098  18.01931 12.11098  0.000000       0.000000 
1 1 1 0  30 14 o 49.19780 12.23289  29.21024       10.40453  29.21024       10.40453  29.21024       10.40453  49.19780 12.23289  49.19780 12.23289  0.000000       0.000000 
1 1 1 0  30 15 o 54.81845 11.55470  34.92950       11.14771  34.92950       11.14771  34.92950       11.14771  54.81845 11.55470  54.81845 11.55470  0.000000       0.000000 
1 1 1 0  30 16 o 67.01309 8.207393  48.11288       10.72766  48.11288       10.72766  48.11288       10.72766  67.01309 8.207393  67.01309 8.207393  -0.000000      0.000000 
1 1 1 0  30 17 o 46.51469 16.71089  30.82585       14.18506  30.82585       14.18506  30.82585       14.18506  46.51469 16.71089  46.51469 16.71089  -0.000000      0.000000 
1 1 1 0  30 18 o 26.66895 15.19077  11.21234       12.47251  11.21234       12.47251  11.21234       12.47251  26.66895 15.19077  26.66895 15.19077  0.000000       0.000000 
1 1 1 0  30 19 o 64.05567 11.76530  47.04658       13.63575  47.04658       13.63575  47.04658       13.63575  64.05567 11.76530  64.05567 11.76530  0.000000       0.000000 
1 1 1 0  30 20 o 24.31436 14.75957  8.110365       13.05413  8.110365       13.05413  8.110365       13.05413  24.31436 14.75957  24.31436 14.75957  0.000000       0.000000 
1 1 1 0  30 21 o 18.13246 12.58568  -7.044063      14.79899  -7.044063      14.79899  -7.044063      14.79899  18.13246 12.58568  18.13246 12.58568  0.000000       0.000000 
1 1 1 0  30 22 o 20.65464 13.92505  -1.680235      16.02686  -1.680235      16.02686  -1.680235      16.02686  20.65464 13.92505  20.65464 13.92505  0.000000       0.000000 
1 1 1 0  30 23 o 19.17777 13.22186  -4.911457      15.89761  -4.911457      15.89761  -4.911457      15.89761  19.17777 13.22186  19.17777 13.22186  0.000000       0.000000 
1 1 1 0  30 24 o 53.37991 15.72486  39.00084       14.57281  39.00084       14.57281  39.00084       14.57281  53.37991 15.72486  53.37991 15.72486  -0.000000      0.000000 
1 1 1 0  31 1  o 19.05895 12.13878  2.067982       9.887537  2.067982       9.887537  2.067982       9.887537  19.05895 12.13878  19.05895 12.13878  0.000000       0.000000 
1 1 1 0  31 2  o 57.27200 11.46429  37.32061       11.66471  37.32061       11.66471  37.32061       11.66471  57.27200 11.46429  57.27200 11.46429  0.000000       0.000000 
1 1 1 0  31 3  o 43.23038 13.12871  23.84641       9.887537  23.84641       9.887537  23.84641       9.887537  43.23038 13.12871  43.23038 13.12871  -0.000000      0.000000 
1 1 1 0  31 4  o 13.51294 9.542015  -9.112044      9.596727  -9.112044      9.596727  -9.112044      9.596727  13.51294 9.542015  13.51294 9.542015  0.000000       0.000000 
1 1 1 0  31 5  o 34.72662 13.94034  17.38397       9.370542  17.38397       9.370542  17.38397       9.370542  34.72662 13.94034  34.72662 13.94034  0.000000       0.000000 
1 1 1 0  31 6  o 16.85618 11.51448  -4.814519      11.50315  -4.814519      11.50315  -4.814519      11.50315  16.85618 11.51448  16.85618 11.51448  0.000000       0.000000 
1 1 1 0  31 7  o 17.38002 11.42040  -0.2261855     9.629039  -0.2261855     9.629039  -0.2261855     9.629039  17.38002 11.42040  17.38002 11.42040  -0.000000      0.000000 
1 1 1 0  31 8  o 22.05961 12.68404  6.882501       8.788922  6.882501       8.788922  6.882501       8.788922  22.05961 12.68404  22.05961 12.68404  -0.000000      0.000000 
1 1 1 0  31 9  f 27.74042 14.78944  12.11708       11.01847  12.11708       11.01847  12.11708       11.01847  27.74042 14.78944  27.74042 14.78944  -0.000000      0.000000 
1 1 1 0  31 10 o 15.41408 10.56380  -4.588334      9.855226  -4.588334      9.855226  -4.588334      9.855226  15.41408 10.56380  15.41408 10.56380  0.000000       0.000000 
1 1 1 0  31 11 o 48.44603 13.06808  29.08099       10.92153  29.08099       10.92153  29.08099       10.92153  48.44603 13.06808  48.44603 13.06808  -0.000000      0.000000 
1 1 1 0  31 12 o 40.65069 13.13492  21.81075       9.402855  21.81075       9.402855  21.81075       9.402855  40.65069 13.13492  40.65069 13.13492  0.000000       0.000000 
1 1 1 0  31 13 o 70.63784 9.190756  54.05833       12.63408  54.05833       12.63408  54.05833       12.63408  70.63784 9.190756  70.63784 9.190756  0.000000       0.000000 
1 1 1 0  31 14 o 20.67516 13.32394  2.358792       12.31095  2.358792       12.31095  2.358792       12.31095  20.67516 13.32394  20.67516 13.32394  0.000000       0.000000 
1 1 1 0  31 15 o 19.15339 12.87773  -2.584977      13.53882  -2.584977      13.53882  -2.584977      13.53882  19.15339 12.87773  19.15339 12.87773  0.000000       0.000000 
1 1 1 0  31 16 o 104.6463 6.000587  112.4788       12.47251  112.4788       12.47251  112.4788       12.47251  104.6463 6.000587  104.6463 6.000587  -0.000000      0.000000 
1 1 1 0  31 17 f 15.34011 11.00814  -16.47923      14.28200  -16.47923      14.28200  -16.47923      14.28200  15.34011 11.00814  15.34011 11.00814  0.000000       0.000000 
1 1 1 0  31 18 o 62.55156 12.35393  45.94797       13.76500  45.94797       13.76500  45.94797       13.76500  62.55156 12.35393  62.55156 12.35393  -0.000000      0.000000 
1 1 1 0  31 19 o 19.65428 13.35056  -3.392782      15.15443  -3.392782      15.15443  -3.392782      15.15443  19.65428 13.35056  19.65428 13.35056  0.000000       0.000000 
1 1 1 0  31 20 o 74.68443 9.530557  61.68401       13.86194  61.68401       13.86194  61.68401       13.86194  74.68443 9.530557  74.68443 9.530557  0.000000       0.000000 
1 1 1 0  31 21 o 28.89353 17.17135  14.86362       16.96391  14.86362       16.96391  14.86362       16.96391  28.89353 17.17135  28.89353 17.17135  0.000000       0.000000 
1 1 1 0  32 0  o 88.82301 10.13942  83.20395       17.61016  83.20395       17.61016  83.20395       17.61016  88.82301 10.13942  88.82301 10.13942  -0.000000      0.000000 
1 1 1 0  32 1  f 95.50335 5.968943  93.31767       11.30927  93.31767       11.30927  93.31767       11.30927  95.50335 5.968943  95.50335 5.968943  0.000000       0.000000 
1 1 1 0  32 2  o 30.88723 15.78174  15.28368       12.18170  15.28368       12.18170  15.28368       12.18170  30.88723 15.78174  30.88723 15.78174  0.000000       0.000000 
1 1 1 0  32 3  o 29.24332 14.94285  13.60344       10.92153  13.60344       10.92153  13.60344       10.92153  29.24332 14.94285  29.24332 14.94285  0.000000       0.000000 
1 1 1 0  32 4  o 51.32765 13.05307  32.08603       11.56777  32.08603       11.56777  32.08603       11.56777  51.32765 13.05307  51.32765 13.05307  0.000000       0.000000 
1 1 1 0  32 5  o 30.79567 16.12834  15.31599       12.92488  15.31599       12.92488  15.31599       12.92488  30.79567 16.12834  30.79567 16.12834  -0.000000      0.000000 
1 1 1 0  32 6  o 102.9836 5.364738  107.9874       10.98615  107.9874       10.98615  107.9874       10.98615  102.9836 5.364738  102.9836 5.364738  0.000000       0.000000 
1 1 1 0  32 7  o 84.02727 6.538298  72.96098       10.85690  72.96098       10.85690  72.96098       10.85690  84.02727 6.538298  84.02727 6.538298  0.000000       0.000000 
1 1 1 0  32 8  o 21.90719 14.08484  2.908099       13.63575  2.908099       13.63575  2.908099       13.63575  21.90719 14.08484  21.90719 14.08484  0.000000       0.000000 
1 1 1 0  32 9  o 20.73650 12.82479  4.556022       10.24297  4.556022       10.24297  4.556022       10.24297  20.73650 12.82479  20.73650 12.82479  0.000000       0.000000 
1 1 1 0  32 10 f 34.55417 14.26119  17.77172       9.725976  17.77172       9.725976  17.77172       9.725976  34.55417 14.26119  34.55417 14.26119  0.000000       0.000000 
1 1 1 0  32 11 o 185.7097 4.084536  347.8733       15.15443  347.8733       15.15443  347.8733       15.15443  185.7097 4.084536  185.7097 4.084536  -0.000000      0.000000 
1 1 1 0  32 12 o 15.89840 11.05889  -7.884180      11.92321  -7.884180      11.92321  -7.884180      11.92321  15.89840 11.05889  15.89840 11.05889  0.000000       0.000000 
1 1 1 0  32 13 o 33.67059 16.18692  18.61184       12.50483  18.61184       12.50483  18.61184       12.50483  33.67059 16.18692  33.67059 16.18692  0.000000       0.000000 
1 1 1 0  32 14 o 28.44626 16.07114  13.28032       13.82963  13.28032       13.82963  13.28032       13.82963  28.44626 16.07114  28.44626 16.07114  0.000000       0.000000 
1 1 1 0  32 15 o 23.11111 14.43718  5.977760       13.28032  5.977760       13.28032  5.977760       13.28032  23.11111 14.43718  23.11111 14.43718  0.000000       0.000000 
1 1 1 0  32 16 o 22.48771 14.70431  2.681914       15.73605  2.681914       15.73605  2.681914       15.73605  22.48771 14.70431  22.48771 14.70431  0.000000       0.000000 
1 1 1 0  32 17 o 15.72483 11.05325  -9.435166      12.56945  -9.435166      12.56945  -9.435166      12.56945  15.72483 11.05325  15.72483 11.05325  0.000000       0.000000 
1 1 1 0  32 18 o 41.11945 18.39692  28.75787       15.99454  28.75787       15.99454  28.75787       15.99454  41.11945 18.39692  41.11945 18.39692  0.000000       0.000000 
1 1 1 0  32 19 o 77.60223 11.64189  68.69577       17.25472  68.69577       17.25472  68.69577       17.25472  77.60223 11.64189  77.60223 11.64189  -0.000000      0.000000 
1 1 1 0  32 20 o 22.14850 14.26642  4.782208       14.08813  4.782208       14.08813  4.782208       14.08813  22.14850 14.26642  22.14850 14.26642  0.000000       0.000000 
1 1 1 0  33 1  o 118.1321 5.426697  142.1414       12.76332  142.1414       12.76332  142.1414       12.76332  118.1321 5.426697  118.1321 5.426697  0.000000       0.000000 
1 1 1 0  33 2  o 28.48689 15.38687  13.15107       12.05246  13.15107       12.05246  13.15107       12.05246  28.48689 15.38687  28.48689 15.38687  0.000000       0.000000 
1 1 1 0  33 3  o 26.27682 15.63380  9.855226       14.08813  9.855226       14.08813  9.855226       14.08813  26.27682 15.63380  26.27682 15.63380  0.000000       0.000000 
1 1 1 0  33 4  o 69.42374 8.321567  51.60260       11.27696  51.60260       11.27696  51.60260       11.27696  69.42374 8.321567  69.42374 8.321567  -0.000000      0.000000 
1 1 1 0  33 5  o 32.18195 15.46081  16.67310       11.40621  16.67310       11.40621  16.67310       11.40621  32.18195 15.46081  32.18195 15.46081  0.000000       0.000000 
1 1 1 0  33 6  o 37.81077 17.35091  23.07092       14.24969  23.07092       14.24969  23.07092       14.24969  37.81077 17.35091  37.81077 17.35091  0.000000       0.000000 
1 1 1 0  33 7  o 143.4606 5.081704  208.9308       14.54050  208.9308       14.54050  208.9308       14.54050  143.4606 5.081704  143.4606 5.081704  -0.000000      0.000000 
1 1 1 0  33 8  o 20.60035 13.18579  2.940411       11.79396  2.940411       11.79396  2.940411       11.79396  20.60035 13.18579  20.60035 13.18579  0.000000       0.000000 
1 1 1 0  33 9  o 57.39277 15.22023  41.84431       15.05749  41.84431       15.05749  41.84431       15.05749  57.39277 15.22023  57.39277 15.22023  -0.000000      0.000000 
1 1 1 0  33 10 o 21.50809 13.18172  5.557701       10.63072  5.557701       10.63072  5.557701       10.63072  21.50809 13.18172  21.50809 13.18172  -0.000000      0.000000 
1 1 1 0  33 11 o 25.50628 14.76538  10.04910       12.02014  10.04910       12.02014  10.04910       12.02014  25.50628 14.76538  25.50628 14.76538  0.000000       0.000000 
1 1 1 0  33 12 o 41.93285 16.34513  26.36677       13.02182  26.36677       13.02182  26.36677       13.02182  41.93285 16.34513  41.93285 16.34513  0.000000       0.000000 
1 1 1 0  33 13 o 24.83806 14.93578  9.047421       13.08645  9.047421       13.08645  9.047421       13.08645  24.83806 14.93578  24.83806 14.93578  0.000000       0.000000 
1 1 1 0  33 14 o 17.60943 12.21811  -6.720941      13.92656  -6.720941      13.92656  -6.720941      13.92656  17.60943 12.21811  17.60943 12.21811  0.000000       0.000000 
1 1 1 0  33 15 o 19.95693 13.33394  -0.4523710     14.05581  -0.4523710     14.05581  -0.4523710     14.05581  19.95693 13.33394  19.95693 13.33394  0.000000       0.000000 
1 1 1 0  33 16 o 19.73094 13.38865  -2.714226      15.18674  -2.714226      15.18674  -2.714226      15.18674  19.73094 13.38865  19.73094 13.38865  0.000000       0.000000 
1 1 1 0  33 17 o 16.44267 11.76813  -15.21905      16.02686  -15.21905      16.02686  -15.21905      16.02686  16.44267 11.76813  16.44267 11.76813  0.000000       0.000000 
1 1 1 0  34 0  o 98.98029 8.357628  101.6865       16.31767  101.6865       16.31767  101.6865       16.31767  98.98029 8.357628  98.98029 8.357628  0.000000       0.000000 
1 1 1 0  34 1  o 100.8326 7.369004  105.9517       14.70206  105.9517       14.70206  105.9517       14.70206  100.8326 7.369004  100.8326 7.369004  0.000000       0.000000 
1 1 1 0  34 2  o 29.21694 16.66176  14.02350       15.02518  14.02350       15.02518  14.02350       15.02518  29.21694 16.66176  29.21694 16.66176  0.000000       0.000000 
1 1 1 0  34 3  o 15.66821 10.84334  -5.751574      10.85690  -5.751574      10.85690  -5.751574      10.85690  15.66821 10.84334  15.66821 10.84334  0.000000       0.000000 
1 1 1 0  34 4  o 22.51665 14.53900  3.360470       14.76668  3.360470       14.76668  3.360470       14.76668  22.51665 14.53900  22.51665 14.53900  0.000000       0.000000 
1 1 1 0  34 5  o 45.76735 17.97575  31.92447       15.70374  31.92447       15.70374  31.92447       15.70374  45.76735 17.97575  45.76735 17.97575  0.000000       0.000000 
1 1 1 0  34 6  o 18.38754 12.56603  -4.652959      13.73269  -4.652959      13.73269  -4.652959      13.73269  18.38754 12.56603  18.38754 12.56603  0.000000       0.000000 
1 1 1 0  34 7  o 20.28901 13.83343  -4.491398      16.47923  -4.491398      16.47923  -4.491398      16.47923  20.28901 13.83343  20.28901 13.83343  0.000000       0.000000 
1 1 1 0  34 8  o 93.20284 7.137845  90.79732       13.15107  90.79732       13.15107  90.79732       13.15107  93.20284 7.137845  93.20284 7.137845  0.000000       0.000000 
1 1 1 0  34 9  o 27.66122 15.88493  12.69870       13.76500  12.69870       13.76500  12.69870       13.76500  27.66122 15.88493  27.66122 15.88493  -0.000000      0.000000 
1 1 1 0  34 10 o 101.3156 8.901183  109.7323       17.77172  109.7323       17.77172  109.7323       17.77172  101.3156 8.901183  101.3156 8.901183  0.000000       0.000000 
1 1 1 0  34 11 o 32.87284 18.09485  19.74276       16.93160  19.74276       16.93160  19.74276       16.93160  32.87284 18.09485  32.87284 18.09485  0.000000       0.000000 
1 1 1 0  34 12 o 67.52283 11.00956  51.66722       13.86194  51.66722       13.86194  51.66722       13.86194  67.52283 11.00956  67.52283 11.00956  0.000000       0.000000 
1 1 1 0  34 13 o 16.06089 11.40856  -12.47251      14.28200  -12.47251      14.28200  -12.47251      14.28200  16.06089 11.40856  16.06089 11.40856  0.000000       0.000000 
1 1 1 0  34 14 o 19.38772 13.36734  -4.717583      16.25304  -4.717583      16.25304  -4.717583      16.25304  19.38772 13.36734  19.38772 13.36734  0.000000       0.000000 
1 1 1 0  34 15 o 24.65858 14.86109  9.629039       13.02182  9.629039       13.02182  9.629039       13.02182  24.65858 14.86109  24.65858 14.86109  0.000000       0.000000 
1 1 1 0  35 1  o 22.44158 14.40675  4.329836       14.18506  4.329836       14.18506  4.329836       14.18506  22.44158 14.40675  22.44158 14.40675  0.000000       0.000000 
1 1 1 0  35 2  o 92.55013 7.569831  90.21571       13.82963  90.21571       13.82963  90.21571       13.82963  92.55013 7.569831  92.55013 7.569831  0.000000       0.000000 
1 1 1 0  35 3  f 16.07163 11.59341  -20.29207      16.60848  -20.29207      16.60848  -20.29207      16.60848  16.07163 11.59341  16.07163 11.59341  -0.000000      0.000000 
1 1 1 0  35 4  o 94.18472 7.948229  93.89929       14.76668  93.89929       14.76668  93.89929       14.76668  94.18472 7.948229  94.18472 7.948229  0.000000       0.000000 
1 1 1 0  35 5  o 24.56011 15.75748  6.171633       16.93160  6.171633       16.93160  6.171633       16.93160  24.56011 15.75748  24.56011 15.75748  0.000000       0.000000 
1 1 1 0  35 6  o 32.80557 16.74225  18.93496       13.70038  18.93496       13.70038  18.93496       13.70038  32.80557 16.74225  32.80557 16.74225  -0.000000      0.000000 
1 1 1 0  35 7  o 23.82051 14.88286  7.237936       14.12044  7.237936       14.12044  7.237936       14.12044  23.82051 14.88286  23.82051 14.88286  0.000000       0.000000 
1 1 1 0  35 8  o 17.47017 12.16692  -8.304239      14.54050  -8.304239      14.54050  -8.304239      14.54050  17.47017 12.16692  17.47017 12.16692  0.000000       0.000000 
1 1 1 0  35 9  o 48.97598 18.44499  37.44986       16.83466  37.44986       16.83466  37.44986       16.83466  48.97598 18.44499  48.97598 18.44499  0.000000       0.000000 
1 1 1 0  35 10 o 24.08844 15.09682  8.045741       14.66974  8.045741       14.66974  8.045741       14.66974  24.08844 15.09682  24.08844 15.09682  -0.000000      0.000000 
1 1 1 0  36 0  o 53.02151 22.39461  45.39866       23.84641  45.39866       23.84641  45.39866       23.84641  53.02151 22.39461  53.02151 22.39461  -0.000000      0.000000 
1 1 1 0  36 2  o 64.37433 12.06784  49.27613       13.99119  49.27613       13.99119  49.27613       13.99119  64.37433 12.06784  64.37433 12.06784  0.000000       0.000000 
1 1 1 0  36 3  o 17.14057 12.03634  -9.273605      14.83131  -9.273605      14.83131  -9.273605      14.83131  17.14057 12.03634  17.14057 12.03634  -0.000000      0.000000 
1 1 1 0  36 4  o 68.00539 12.05716  54.63995       14.96055  54.63995       14.96055  54.63995       14.96055  68.00539 12.05716  68.00539 12.05716  0.000000       0.000000 
1 1 1 1  0  2  o 278.8158 3.199534  778.0457       17.83634  778.0457       17.83634  778.0457       17.83634  278.8158 3.199534  278.8158 3.199534  0.000000       0.000000 
1 1 1 1  0  3  f 82.84254 1.033977  68.66346       1.712547  68.66346       1.712547  68.66346       1.712547  82.84254 1.033977  82.84254 1.033977  0.000000       0.000000 
1 1 1 1  0  4  o 71.36095 1.019265  50.95636       1.454050  50.95636       1.454050  50.95636       1.454050  71.36095 1.019265  71.36095 1.019265  0.000000       0.000000 
1 1 1 1  0  5  o 90.97812 1.208037  82.81619       2.197231  82.81619       2.197231  82.81619       2.197231  90.97812 1.208037  90.97812 1.208037  0.000000       0.000000 
1 1 1 1  0  6  o 213.0995 2.305377  454.3097       9.822913  454.3097       9.822913  454.3097       9.822913  213.0995 2.305377  213.0995 2.305377  0.000000       0.000000 
1 1 1 1  0  7  o 301.1172 3.112672  907.1330       18.74108  907.1330       18.74108  907.1330       18.74108  301.1172 3.112672  301.1172 3.112672  0.000000       0.000000 
1 1 1 1  0  8  o 466.5569 4.592721  2178.231       42.84600  2178.231       42.84600  2178.231       42.84600  466.5569 4.592721  466.5569 4.592721  0.000000       0.000000 
1 1 1 1  0  9  f 174.6757 2.118766  305.2858       7.399497  305.2858       7.399497  305.2858       7.399497  174.6757 2.118766  174.6757 2.118766  0.000000       0.000000 
1 1 1 1  0  10 o 118.6304 1.594052  140.8166       3.780529  140.8166       3.780529  140.8166       3.780529  118.6304 1.594052  118.6304 1.594052  -0.000000      0.000000 
1 1 1 1  0  11 o 334.4438 3.464474  1119.198       23.16786  1119.198       23.16786  1119.198       23.16786  334.4438 3.464474  334.4438 3.464474  0.000000       0.000000 
1 1 1 1  0  12 f 437.6460 4.434625  1916.664       38.80697  1916.664       38.80697  1916.664       38.80697  437.6460 4.434625  437.6460 4.434625  0.000000       0.000000 
1 1 1 1  0  13 o 233.3172 2.749892  544.6547       12.82795  544.6547       12.82795  544.6547       12.82795  233.3172 2.749892  233.3172 2.749892  -0.000000      0.000000 
1 1 1 1  0  14 o 38.25673 3.123320  14.92824       2.358792  14.92824       2.358792  14.92824       2.358792  38.25673 3.123320  38.25673 3.123320  0.000000       0.000000 
1 1 1 1  0  15 o 419.7629 4.161541  1762.825       34.92950  1762.825       34.92950  1762.825       34.92950  419.7629 4.161541  419.7629 4.161541  -0.000000      0.000000 
1 1 1 1  0  16 o 503.9345 5.037745  2540.968       50.76249  2540.968       50.76249  2540.968       50.76249  503.9345 5.037745  503.9345 5.037745  0.000000       0.000000 
1 1 1 1  0  17 o 167.1249 2.398543  279.5006       8.013429  279.5006       8.013429  279.5006       8.013429  167.1249 2.398543  167.1249 2.398543  0.000000       0.000000 
1 1 1 1  0  18 o 107.1671 2.399700  115.0315       5.137642  115.0315       5.137642  115.0315       5.137642  107.1671 2.399700  107.1671 2.399700  -0.000000      0.000000 
1 1 1 1  0  19 o 40.94565 4.891158  17.48091       3.909778  17.48091       3.909778  17.48091       3.909778  40.94565 4.891158  40.94565 4.891158  0.000000       0.000000 
1 1 1 1  0  20 o 275.2724 3.452268  758.3030       18.99958  758.3030       18.99958  758.3030       18.99958  275.2724 3.452268  275.2724 3.452268  0.000000       0.000000 
1 1 1 1  0  21 o 254.1415 3.370608  646.4381       17.12547  646.4381       17.12547  646.4381       17.12547  254.1415 3.370608  254.1415 3.370608  0.000000       0.000000 
1 1 1 1  0  22 o 39.33223 5.334198  15.86530       4.135963  15.86530       4.135963  15.86530       4.135963  39.33223 5.334198  39.33223 5.334198  0.000000       0.000000 
1 1 1 1  0  23 o 94.33059 3.107407  89.31096       5.848510  89.31096       5.848510  89.31096       5.848510  94.33059 3.107407  94.33059 3.107407  0.000000       0.000000 
1 1 1 1  0  24 o 34.23167 9.759654  14.28200       5.783886  14.28200       5.783886  14.28200       5.783886  34.23167 9.759654  34.23167 9.759654  0.000000       0.000000 
1 1 1 1  0  25 o 73.75018 4.817672  55.15695       7.044063  55.15695       7.044063  55.15695       7.044063  73.75018 4.817672  73.75018 4.817672  -0.000000      0.000000 
1 1 1 1  0  26 o 14.07356 9.234176  -0.4846832     6.268569  -0.4846832     6.268569  -0.4846832     6.268569  14.07356 9.234176  14.07356 9.234176  0.000000       0.000000 
1 1 1 1  0  27 o 193.0814 3.349257  373.4646       12.92488  373.4646       12.92488  373.4646       12.92488  193.0814 3.349257  193.0814 3.349257  0.000000       0.000000 
1 1 1 1  0  28 o 144.4970 3.717521  209.4154       10.72766  209.4154       10.72766  209.4154       10.72766  144.4970 3.717521  144.4970 3.717521  0.000000       0.000000 
1 1 1 1  0  29 o 124.1527 4.502444  155.0340       11.14771  155.0340       11.14771  155.0340       11.14771  124.1527 4.502444  124.1527 4.502444  0.000000       0.000000 
1 1 1 1  0  30 f 67.48127 8.248039  47.85439       10.85690  47.85439       10.85690  47.85439       10.85690  67.48127 8.248039  67.48127 8.248039  0.000000       0.000000 
1 1 1 1  0  31 o 30.85061 15.90685  14.41125       12.44020  14.41125       12.44020  14.41125       12.44020  30.85061 15.90685  30.85061 15.90685  0.000000       0.000000 
1 1 1 1  0  32 o 38.49962 16.90561  21.90768       13.50651  21.90768       13.50651  21.90768       13.50651  38.49962 16.90561  38.49962 16.90561  0.000000       0.000000 
1 1 1 1  0  33 o 27.41677 16.14419  9.725976       14.76668  9.725976       14.76668  9.725976       14.76668  27.41677 16.14419  27.41677 16.14419  -0.000000      0.000000 
1 1 1 1  0  34 o 235.5668 4.104105  557.2241       19.32270  557.2241       19.32270  557.2241       19.32270  235.5668 4.104105  235.5668 4.104105  0.000000       0.000000 
1 1 1 1  0  35 o 16.66680 11.91906  -19.09652      16.34998  -19.09652      16.34998  -19.09652      16.34998  16.66680 11.91906  16.66680 11.91906  0.000000       0.000000 
1 1 1 1  0  36 o 25.67159 16.70171  2.358792       20.00126  2.358792       20.00126  2.358792       20.00126  25.67159 16.70171  25.67159 16.70171  0.000000       0.000000 
1 1 1 1  0  37 o 80.09499 16.45205  76.12758       23.29711  76.12758       23.29711  76.12758       23.29711  80.09499 16.45205  80.09499 16.45205  0.000000       0.000000 
1 1 1 1  0  38 o 46.83951 22.81121  38.83928       24.91272  38.83928       24.91272  38.83928       24.91272  46.83951 22.81121  46.83951 22.81121  0.000000       0.000000 
1 1 1 1  1  1  f 194.5024 1.782903  384.8708       4.782208  482.7768       9.564416  286.9648       9.564416  219.6707 2.176989  169.3341 2.824126  50.33665       3.565806 
1 1 1 1  1  2  o 219.4867 1.281554  482.1628       3.974402  505.6861       7.948804  458.6396       7.948804  224.8454 1.767616  214.1280 1.856087  10.71742       2.563109 
1 1 1 1  1  3  f 157.4543 0.9237154 248.3517       2.051826  228.2858       4.103651  268.4176       4.103651  151.0823 1.358085  163.8262 1.252440  -12.74394      1.847431 
1 1 1 1  1  4  f 298.9396 1.518064  898.7157       6.365506  1030.695       12.73101  766.7365       12.73101  321.0141 1.982937  276.8650 2.299137  44.14914       3.036128 
1 1 1 1  1  5  o 253.3075 1.323348  642.3506       4.733739  682.3370       9.467479  602.3642       9.467479  261.2003 1.812302  245.4146 1.928874  15.78572       2.646695 
1 1 1 1  1  6  o 313.6476 1.607002  984.1978       7.124843  1018.513       14.24969  949.8822       14.24969  319.1180 2.232667  308.1772 2.311931  10.94083       3.214005 
1 1 1 1  1  7  o 492.6535 2.406249  2428.941       16.75388  2529.853       33.50777  2328.030       33.50777  502.8951 3.331487  482.4119 3.472941  20.48315       4.812497 
1 1 1 1  1  8  o 124.0947 0.8215026 154.2747       1.437894  141.3336       2.875787  167.2157       2.875787  118.8805 1.209528  129.3089 1.111984  -10.42837      1.643005 
1 1 1 1  1  9  o 187.2449 1.056617  350.8945       2.795006  369.5225       5.590013  332.2665       5.590013  192.2191 1.454073  182.2707 1.533437  9.948456       2.113234 
1 1 1 1  1  10 o 180.2826 1.093860  325.8364       2.778851  293.9765       5.557701  357.6962       5.557701  171.4465 1.620826  189.1187 1.469369  -17.67218      2.187721 
1 1 1 1  1  11 o 167.4972 0.9700432 280.8739       2.294167  299.1142       4.588334  262.6337       4.588334  172.9421 1.326552  162.0522 1.415696  10.88986       1.940086 
1 1 1 1  1  12 o 142.7031 0.9716054 204.0678       1.954889  222.3727       3.909778  185.7629       3.909778  149.1168 1.310979  136.2895 1.434365  12.82724       1.943211 
1 1 1 1  1  13 o 274.8521 1.488795  757.2044       5.767730  828.3236       11.53546  686.0853       11.53546  287.7898 2.004147  261.9144 2.202143  25.87543       2.977590 
1 1 1 1  1  14 o 800.5642 3.840388  6413.910       43.47609  6508.908       86.95217  6318.912       86.95217  806.4973 5.390729  794.6310 5.471230  11.86627       7.680776 
1 1 1 1  1  15 o 301.6726 1.620925  910.2027       6.914814  923.1923       13.82963  897.2132       13.82963  303.8255 2.275916  299.5197 2.308634  4.305847       3.241849 
1 1 1 1  1  16 f 686.5461 3.371531  4716.081       32.73227  4785.892       65.46455  4646.270       65.46455  691.6303 4.732626  681.4620 4.803243  10.16833       6.743062 
1 1 1 1  1  17 o 220.3219 1.286823  485.6849       4.006714  464.7466       8.013429  506.6232       8.013429  215.5702 1.858659  225.0737 1.780179  -9.503510      2.573645 
1 1 1 1  1  18 o 265.7497 1.512073  707.3305       5.670794  760.3064       11.34159  654.3547       11.34159  275.7170 2.056745  255.7825 2.217037  19.93449       3.024145 
1 1 1 1  1  19 o 407.6996 2.087601  1662.754       12.03630  1675.679       24.07260  1649.829       24.07260  409.2847 2.940814  406.1145 2.963770  3.170197       4.175203 
1 1 1 1  1  20 o 267.2882 1.633315  714.7784       6.171633  737.4940       12.34327  692.0630       12.34327  271.5375 2.272848  263.0390 2.346281  8.498505       3.266630 
1 1 1 1  1  21 o 130.1573 1.317713  169.5422       2.423416  177.6849       4.846832  161.3995       4.846832  133.2853 1.818217  127.0293 1.907761  6.256027       2.635425 
1 1 1 1  1  22 o 209.6429 1.427785  439.6400       4.232900  434.7932       8.465800  444.4868       8.465800  208.4869 2.030296  210.7988 2.008028  -2.311951      2.855570 
1 1 1 1  1  23 o 191.4810 1.481342  367.0829       4.006714  387.5527       8.013429  346.6131       8.013429  196.8262 2.035661  186.1359 2.152575  10.69025       2.962684 
1 1 1 1  1  24 o 213.8230 1.565741  457.4925       4.733739  447.0395       9.467479  467.9455       9.467479  211.3787 2.239459  216.2673 2.188837  -4.888626      3.131483 
1 1 1 1  1  25 o 257.8992 1.776904  665.7608       6.478599  645.7272       12.95720  685.7944       12.95720  254.0152 2.550477  261.7832 2.474796  -7.767975      3.553807 
1 1 1 1  1  26 o 131.8420 1.613749  174.0982       3.005036  163.9522       6.010072  184.2442       6.010072  127.9942 2.347792  135.6898 2.214637  -7.695618      3.227498 
1 1 1 1  1  27 o 157.2199 1.727929  247.9639       3.828998  224.5376       7.657995  271.3903       7.657995  149.7698 2.556589  164.6701 2.325253  -14.90038      3.455858 
1 1 1 1  1  28 o 162.0139 1.842828  262.9729       4.216744  278.5636       8.433488  247.3823       8.433488  166.8254 2.527639  157.2023 2.682367  9.623032       3.685655 
1 1 1 1  1  29 o 155.9941 1.933425  243.6826       4.265213  241.7923       8.530425  245.5728       8.530425  155.3882 2.744876  156.5999 2.723636  -1.211761      3.866851 
1 1 1 1  1  30 o 83.01169 3.486515  70.03673       4.022871  55.25388       8.045741  84.81956       8.045741  74.10761 5.428417  91.91576 4.376693  -17.80814      6.973031 
1 1 1 1  1  31 o 248.6557 1.966657  619.3929       6.914814  631.4130       13.82963  607.3727       13.82963  251.0727 2.754108  246.2387 2.808175  4.834045       3.933314 
1 1 1 1  1  32 o 114.0930 2.849155  131.2037       4.572178  146.8913       9.144357  115.5162       9.144357  120.9679 3.779663  107.2180 4.264374  13.74982       5.698310 
1 1 1 1  1  33 o 95.05534 3.775955  91.18506       5.073017  94.73942       10.14603  87.63073       10.14603  96.92496 5.233964  93.18573 5.443985  3.739235       7.551910 
1 1 1 1  1  34 o 92.73973 4.206466  87.25913       5.509233  92.50986       11.01847  82.00840       11.01847  95.57063 5.764567  89.90884 6.127576  5.661789       8.412931 
1 1 1 1  1  35 o 79.46802 6.169471  65.44839       6.930970  63.46119       13.86194  67.43559       13.86194  78.21770 8.861128  80.71833 8.586613  -2.500626      12.33894 
1 1 1 1  1  36 o 28.89204 12.76774  -1.906421      14.50818  -1.906421      14.50818  ?              ?         28.89204 12.76774  ?        ?         ?              ?        
1 1 1 1  1  37 o 103.0586 4.834902  109.8454       7.011751  97.61520       14.02350  122.0755       14.02350  97.12505 7.219302  108.9922 6.433258  -11.86719      9.669805 
1 1 1 1  1  38 o 31.60512 13.93625  0.7754931      17.15779  0.7754931      17.15779  ?              ?         31.60512 13.93625  ?        ?         ?              ?        
1 1 1 1  1  39 o 119.2527 8.955091  152.9660       21.35837  152.9660       21.35837  ?              ?         119.2527 8.955091  ?        ?         ?              ?        
1 1 1 1  1  40 o 31.08959 14.39620  -5.977760      21.26144  -5.977760      21.26144  ?              ?         31.08959 14.39620  ?        ?         ?              ?        
1 1 1 1  2  0  o 70.88302 1.026150  50.27780       1.454050  50.27780       1.454050  50.27780       1.454050  70.88302 1.026150  70.88302 1.026150  0.000000       0.000000 
1 1 1 1  2  1  o 326.1339 2.000048  1065.511       9.208981  1137.196       18.41796  993.8267       18.41796  337.1240 2.731631  315.1438 2.922152  21.98013       4.000097 
1 1 1 1  2  2  o 249.2477 1.439231  621.4285       5.073017  616.4847       10.14603  626.3723       10.14603  248.2559 2.043463  250.2394 2.027266  -1.983490      2.878462 
1 1 1 1  2  3  o 63.25608 0.5695418 40.47105       0.5008393 31.92447       1.001679  49.01763       1.001679  56.50055 0.8864327 70.01162 0.7153659 -13.51107      1.139084 
1 1 1 1  2  4  o 300.6103 1.533472  910.6067       6.446287  754.1993       12.89257  1067.014       12.89257  274.5954 2.347559  326.6253 1.973603  -52.02991      3.066943 
1 1 1 1  2  5  o 370.6440 1.833930  1374.077       9.612884  1377.502       19.22577  1370.652       19.22577  371.1060 2.590333  370.1819 2.596800  0.9240723      3.667860 
1 1 1 1  2  6  o 255.8076 1.344609  654.5648       4.862988  636.7122       9.725976  672.4172       9.725976  252.3181 1.927324  259.2970 1.875451  -6.978897      2.689218 
1 1 1 1  2  7  f 269.1681 1.434269  725.9424       5.444608  788.1918       10.88922  663.6929       10.88922  280.7314 1.939437  257.6048 2.113551  23.12662       2.868538 
1 1 1 1  2  8  o 306.2894 1.603864  938.3467       6.947125  931.2704       13.89425  945.4230       13.89425  305.1342 2.276745  307.4445 2.259636  -2.310333      3.207728 
1 1 1 1  2  9  o 182.2821 1.035882  332.6866       2.665757  310.1649       5.331515  355.2082       5.331515  176.1044 1.513737  188.4598 1.414497  -12.35536      2.071763 
1 1 1 1  2  10 o 230.3263 1.264791  530.5827       4.119807  529.7911       8.239614  531.3743       8.239614  230.1544 1.790019  230.4981 1.787350  -0.3437195     2.529582 
1 1 1 1  2  11 f 224.1593 1.258832  502.5519       3.990559  499.5145       7.981117  505.5892       7.981117  223.4818 1.785630  224.8368 1.774869  -1.354980      2.517664 
1 1 1 1  2  12 o 285.3234 1.485482  814.2354       5.993915  820.3748       11.98783  808.0961       11.98783  286.3993 2.092853  284.2476 2.108695  2.151703       2.970964 
1 1 1 1  2  13 o 339.0211 1.761054  1150.444       8.433488  1214.584       16.86698  1086.304       16.86698  348.4807 2.420073  329.5616 2.559002  18.91910       3.522108 
1 1 1 1  2  14 o 442.6729 2.252369  1961.206       14.08813  1866.030       28.17625  2056.382       28.17625  431.9228 3.261724  453.4230 3.107060  -21.50024      4.504738 
1 1 1 1  2  15 o 534.4604 2.632547  2858.177       19.88817  2961.221       39.77633  2755.133       39.77633  544.1005 3.655238  524.8205 3.789518  19.27997       5.265094 
1 1 1 1  2  16 o 386.0062 1.979981  1490.287       10.80844  1480.190       21.61687  1500.385       21.61687  384.6982 2.809588  387.3141 2.790613  -2.615906      3.959963 
1 1 1 1  2  17 o 530.4338 2.627553  2814.636       19.71045  2821.858       39.42090  2807.415       39.42090  531.1145 3.711149  529.7531 3.720687  1.361450       5.255106 
1 1 1 1  2  18 o 241.6084 1.428097  583.8655       4.879144  593.1553       9.758288  574.5758       9.758288  243.5309 2.003501  239.6860 2.035640  3.844971       2.856195 
1 1 1 1  2  19 o 282.4211 1.497097  797.9017       5.977760  819.8901       11.95552  775.9132       11.95552  286.3140 2.087834  278.5283 2.146195  7.785706       2.994195 
1 1 1 1  2  20 o 140.4911 1.223400  197.7992       2.423416  180.1406       4.846832  215.4578       4.846832  134.2065 1.805737  146.7757 1.651102  -12.56921      2.446799 
1 1 1 1  2  21 o 80.39938 1.571723  64.89908       1.777172  57.03106       3.554343  72.76711       3.554343  75.50629 2.353674  85.29247 2.083621  -9.786179      3.143447 
1 1 1 1  2  22 o 105.1275 1.459777  110.7340       2.164918  119.7168       4.329836  101.7512       4.329836  109.3998 1.978905  100.8551 2.146562  8.544670       2.919554 
1 1 1 1  2  23 o 104.7910 1.405204  110.3624       2.067982  125.3391       4.135963  95.38566       4.135963  111.9370 1.847451  97.64506 2.117856  14.29198       2.810407 
1 1 1 1  2  24 o 138.6230 1.579169  192.6777       3.085816  210.5464       6.171633  174.8091       6.171633  145.0680 2.127152  132.1779 2.334593  12.89011       3.158338 
1 1 1 1  2  25 o 222.3939 1.567158  494.9585       4.927613  481.8721       9.855226  508.0450       9.855226  219.4518 2.245420  225.3361 2.186784  -5.884354      3.134315 
1 1 1 1  2  26 o 238.0741 1.674807  567.2733       5.638482  559.6152       11.27696  574.9312       11.27696  236.4658 2.384481  239.6824 2.352480  -3.216629      3.349614 
1 1 1 1  2  27 o 271.6101 1.885209  738.7703       7.237936  712.5489       14.47587  764.9916       14.47587  266.7831 2.713042  276.4371 2.618294  -9.654053      3.770419 
1 1 1 1  2  28 o 189.0785 1.720207  358.4071       4.588334  387.5527       9.176668  329.2615       9.176668  196.7857 2.331640  181.3712 2.529804  15.41457       3.440414 
1 1 1 1  2  29 o 54.67458 5.039010  31.76291       3.554343  43.94461       7.108687  19.58120       7.108687  66.11284 5.376178  43.23633 8.524270  22.87651       10.07802 
1 1 1 1  2  30 o 209.0205 1.946749  437.7335       5.751574  421.4159       11.50315  454.0512       11.50315  205.1171 2.804044  212.9239 2.701235  -7.806747      3.893498 
1 1 1 1  2  31 o 116.0755 2.462784  135.5336       4.022871  150.9950       8.045741  120.0722       8.045741  122.7355 3.277673  109.4154 3.676694  13.32011       4.925568 
1 1 1 1  2  32 o 69.66256 4.670995  50.87558       4.345993  69.76207       8.691985  31.98909       8.691985  83.21825 5.222403  56.10686 7.745920  27.11139       9.341990 
1 1 1 1  2  33 o 86.71399 4.305474  77.22619       5.153798  58.16198       10.30760  96.29040       10.30760  75.72141 6.806262  97.70657 5.274772  -21.98515      8.610948 
1 1 1 1  2  34 o 105.6052 3.864816  112.8666       5.767730  117.8427       11.53546  107.8905       11.53546  107.9612 5.342410  103.2492 5.586221  4.711975       7.729632 
1 1 1 1  2  35 o 86.65997 4.812475  79.00336       5.622325  52.24885       11.24465  105.7579       11.24465  71.22349 7.893920  102.0965 5.506876  -30.87298      9.624949 
1 1 1 1  2  36 o 59.48152 12.33756  39.61477       14.18506  39.61477       14.18506  ?              ?         59.48152 12.33756  ?        ?         ?              ?        
1 1 1 1  2  37 o 30.14523 13.01869  1.583298       14.34662  1.583298       14.34662  ?              ?         30.14523 13.01869  ?        ?         ?              ?        
1 1 1 1  2  38 o 33.42966 14.48425  3.845154       17.86865  3.845154       17.86865  ?              ?         33.42966 14.48425  ?        ?         ?              ?        
1 1 1 1  2  39 o 35.71242 15.14714  8.562737       18.80571  8.562737       18.80571  ?              ?         35.71242 15.14714  ?        ?         ?              ?        
1 1 1 1  2  40 o 44.64605 17.16736  26.17289       21.64918  26.17289       21.64918  ?              ?         44.64605 17.16736  ?        ?         ?              ?        
1 1 1 1  3  0  o 91.93471 1.125079  84.56107       2.067982  84.56107       2.067982  84.56107       2.067982  91.93471 1.125079  91.93471 1.125079  0.000000       0.000000 
1 1 1 1  3  1  o 178.2527 0.9499760 318.0976       2.391104  338.4059       4.782208  297.7894       4.782208  183.9492 1.299872  172.5563 1.385695  11.39294       1.899952 
1 1 1 1  3  2  o 118.0076 0.7357430 139.2656       1.227864  139.5564       2.455728  138.9748       2.455728  118.1308 1.039411  117.8844 1.041584  0.2464294      1.471486 
1 1 1 1  3  3  o 204.1276 1.062167  417.8777       3.053504  461.8062       6.107008  373.9492       6.107008  214.8876 1.420977  193.3675 1.579120  21.52010       2.124334 
1 1 1 1  3  4  o 325.6362 1.608547  1061.359       7.399497  1003.844       14.79899  1118.875       14.79899  316.8049 2.335664  334.4675 2.212322  -17.66257      3.217094 
1 1 1 1  3  5  o 535.8287 2.584319  2872.475       19.58120  2823.312       39.16240  2921.638       39.16240  531.2411 3.685935  540.4163 3.623355  -9.175171      5.168638 
1 1 1 1  3  6  o 179.1339 1.014009  320.9088       2.568821  320.2787       5.137642  321.5388       5.137642  178.9580 1.435432  179.3098 1.432616  -0.3517456     2.028018 
1 1 1 1  3  7  o 206.8157 1.134694  428.3469       3.312002  459.8997       6.624004  396.7940       6.624004  214.4439 1.544461  199.1874 1.662757  15.25652       2.269387 
1 1 1 1  3  8  o 90.75797 0.7823445 84.30257       0.9693664 59.09903       1.938733  109.5061       1.938733  76.87295 1.260998  104.6430 0.9263558 -27.77004      1.564689 
1 1 1 1  3  9  o 344.4516 1.781061  1186.876       8.675831  1196.651       17.35166  1177.102       17.35166  345.8705 2.508404  343.0328 2.529155  2.837677       3.562123 
1 1 1 1  3  10 o 439.3283 2.207934  1931.107       13.71653  1898.698       27.43307  1963.516       27.43307  435.6398 3.148595  443.0168 3.096166  -7.376984      4.415869 
1 1 1 1  3  11 o 214.5421 1.192877  460.3683       3.618968  467.4285       7.237936  453.3081       7.237936  216.1875 1.673995  212.8966 1.699871  3.290848       2.385754 
1 1 1 1  3  12 o 30.70882 1.563289  9.435166       0.6785564 9.079732       1.357113  9.790600       1.357113  30.13010 2.252088  31.28754 2.168776  -1.157436      3.126578 
1 1 1 1  3  13 o 471.5041 2.367228  2223.855       15.78452  2240.529       31.56903  2207.183       31.56903  473.2722 3.335188  469.7360 3.360295  3.536194       4.734455 
1 1 1 1  3  14 o 82.59984 0.9143944 68.30802       1.066303  72.92867       2.132606  63.68738       2.132606  85.39684 1.248645  79.80283 1.336172  5.594009       1.828789 
1 1 1 1  3  15 o 442.6855 2.266477  1960.495       14.18506  1905.031       28.37012  2015.959       28.37012  436.4211 3.250316  448.9500 3.159608  -12.52896      4.532955 
1 1 1 1  3  16 o 319.5828 1.737658  1021.615       7.851869  1045.591       15.70374  997.6396       15.70374  323.3339 2.428409  315.8317 2.486093  7.502197       3.475317 
1 1 1 1  3  17 o 527.6500 2.639623  2785.491       19.69429  2839.985       39.38859  2730.996       39.38859  532.8139 3.696280  522.4861 3.769343  10.32782       5.279246 
1 1 1 1  3  18 o 258.9369 1.429856  670.7047       5.234579  688.8641       10.46916  652.5452       10.46916  262.4435 1.994555  255.4304 2.049318  7.013092       2.859712 
1 1 1 1  3  19 o 441.7569 2.239772  1952.369       13.99119  1985.715       27.98238  1919.022       27.98238  445.5312 3.140339  437.9827 3.194462  7.548523       4.479544 
1 1 1 1  3  20 o 131.5515 1.199231  173.1611       2.229543  165.7617       4.459085  180.5607       4.459085  128.7391 1.731831  134.3639 1.659332  -5.624786      2.398462 
1 1 1 1  3  21 o 138.4382 1.295600  191.6922       2.536509  192.8070       5.073017  190.5774       5.073017  138.8408 1.826919  138.0356 1.837577  0.8052521      2.591201 
1 1 1 1  3  22 o 185.0460 1.461093  343.1719       3.812841  372.8506       7.625682  313.4931       7.625682  193.0653 1.974897  177.0267 2.153823  16.03859       2.922186 
1 1 1 1  3  23 o 187.6466 1.430701  352.2516       3.796685  352.0739       7.593370  352.4293       7.593370  187.5992 2.023828  187.6939 2.022807  -0.9474182E-01 2.861403 
1 1 1 1  3  24 o 450.5745 2.586478  2033.262       16.47923  1996.442       32.95846  2070.082       32.95846  446.4886 3.690851  454.6603 3.624514  -8.171753      5.172957 
1 1 1 1  3  25 o 144.0943 1.508238  207.9129       3.069660  219.8846       6.139321  195.9413       6.139321  148.2484 2.070619  139.9402 2.193552  8.308212       3.016477 
1 1 1 1  3  26 o 146.7270 1.658744  215.4902       3.441251  210.4818       6.882501  220.4985       6.882501  145.0203 2.372944  148.4337 2.318376  -3.413406      3.317488 
1 1 1 1  3  27 o 30.13574 6.331120  9.273606       2.924255  7.496434       5.848510  11.05078       5.848510  27.76899 9.117262  32.50249 8.786799  -4.733498      12.66224 
1 1 1 1  3  28 o 173.1947 1.807362  300.2612       4.426773  302.2807       8.853546  298.2417       8.853546  173.7777 2.547377  172.6117 2.564585  1.166031       3.614724 
1 1 1 1  3  29 o 77.64409 3.281642  60.53694       3.602812  59.26060       7.205624  61.81327       7.205624  76.82217 4.689807  78.46600 4.591558  -1.643829      6.563283 
1 1 1 1  3  30 o 261.4193 1.949356  684.5504       7.205624  670.1553       14.41125  698.9456       14.41125  258.6661 2.785686  264.1726 2.727619  -5.506531      3.898711 
1 1 1 1  3  31 o 193.8081 1.884155  376.7120       5.153798  349.1658       10.30760  404.2581       10.30760  186.7015 2.760448  200.9146 2.565168  -14.21312      3.768310 
1 1 1 1  3  32 o 114.1523 2.891378  131.1714       4.652959  119.1998       9.305918  143.1431       9.305918  108.9085 4.272355  119.3960 3.897082  -10.48746      5.782755 
1 1 1 1  3  33 o 122.9167 3.042970  152.6914       5.250735  131.5107       10.50147  173.8720       10.50147  114.3008 4.593787  131.5325 3.991967  -17.23172      6.085941 
1 1 1 1  3  34 o 36.75418 8.648191  13.13492       5.509233  6.688628       11.01847  19.58120       11.01847  31.03754 12.18231  42.47081 12.27828  -11.43327      17.29638 
1 1 1 1  3  35 o 57.80809 7.469107  36.88439       5.816198  50.50399       11.63240  23.26479       11.63240  69.88605 8.322402  45.73013 12.40516  24.15593       14.93821 
1 1 1 1  3  36 o 112.1936 4.604991  129.1034       7.302560  133.9018       14.60512  124.3051       14.60512  114.3320 6.387153  110.0552 6.635365  4.276863       9.209983 
1 1 1 1  3  37 o 60.29835 13.47173  42.13512       15.83298  42.13512       15.83298  ?              ?         60.29835 13.47173  ?        ?         ?              ?        
1 1 1 1  3  38 o 77.95816 11.10810  67.11247       17.31935  67.11247       17.31935  ?              ?         77.95816 11.10810  ?        ?         ?              ?        
1 1 1 1  3  39 o 110.6007 8.939853  131.8015       19.77507  131.8015       19.77507  ?              ?         110.6007 8.939853  ?        ?         ?              ?        
1 1 1 1  3  40 o 72.58864 15.88273  69.37432       22.42468  69.37432       22.42468  ?              ?         72.58864 15.88273  ?        ?         ?              ?        
1 1 1 1  4  0  o 644.1641 12.47808  4167.598       160.6240  4167.598       160.6240  4167.598       160.6240  644.1641 12.47808  644.1641 12.47808  -0.000000      0.000000 
1 1 1 1  4  1  o 137.9821 0.7987701 192.3546       1.534830  153.7738       3.069660  230.9354       3.069660  124.0017 1.237749  151.9624 1.010006  -27.96071      1.597540 
1 1 1 1  4  2  o 247.9700 1.269592  615.8223       4.442930  569.8905       8.885859  661.7542       8.885859  238.7085 1.861237  257.2316 1.727210  -18.52312      2.539184 
1 1 1 1  4  3  o 193.7870 0.9927848 376.1626       2.714226  406.2938       5.428452  346.0315       5.428452  201.5613 1.346601  186.0127 1.459162  15.54861       1.985570 
1 1 1 1  4  4  o 97.11765 0.6449167 95.27255       0.8724298 114.2237       1.744860  76.32145       1.744860  106.8744 0.8163130 87.36086 0.9986507 19.51357       1.289833 
1 1 1 1  4  5  o 475.8395 2.317104  2266.686       15.57449  2140.329       31.14897  2393.042       31.14897  462.5622 3.367004  489.1168 3.184206  -26.55457      4.634208 
1 1 1 1  4  6  o 203.5000 1.101494  414.4527       3.166597  392.2380       6.333194  436.6673       6.333194  198.0419 1.598953  208.9582 1.515422  -10.91628      2.202988 
1 1 1 1  4  7  o 144.8279 0.8871816 210.3525       1.809484  188.1540       3.618968  232.5510       3.618968  137.1641 1.319211  152.4916 1.186612  -15.32750      1.774363 
1 1 1 1  4  8  o 272.9464 1.444199  745.2327       5.573857  759.9509       11.14771  730.5146       11.14771  275.6425 2.022133  270.2502 2.062480  5.392365       2.888398 
1 1 1 1  4  9  o 177.9489 1.055361  317.1928       2.649601  292.0055       5.299203  342.3802       5.299203  170.8718 1.550637  185.0260 1.432016  -14.15427      2.110721 
1 1 1 1  4  10 f 439.9795 2.216893  1937.909       13.78116  1841.215       27.56232  2034.603       27.56232  428.9910 3.212459  450.9680 3.055906  -21.97705      4.433785 
1 1 1 1  4  11 o 218.1875 1.264562  476.7990       3.893622  512.7949       7.787243  440.8032       7.787243  226.4364 1.719521  209.9387 1.854647  16.49767       2.529124 
1 1 1 1  4  12 o 91.83875 0.8705603 85.14269       1.114771  101.5250       2.229543  68.76039       2.229543  100.7578 1.106387  82.91969 1.344399  17.83811       1.741121 
1 1 1 1  4  13 o 326.5119 1.745971  1066.287       8.061898  1076.094       16.12379  1056.480       16.12379  328.0136 2.457794  325.0101 2.480507  3.003479       3.491943 
1 1 1 1  4  14 o 200.1871 1.227885  400.9784       3.473563  382.8351       6.947125  419.1217       6.947125  195.6555 1.775346  204.7187 1.696749  -9.063156      2.455771 
1 1 1 1  4  15 o 396.7610 2.078982  1574.526       11.66471  1592.314       23.32942  1556.738       23.32942  399.0027 2.923466  394.5194 2.956688  4.483307       4.157963 
1 1 1 1  4  16 o 399.5197 2.087533  1596.563       11.79396  1575.996       23.58792  1617.129       23.58792  396.9458 2.971176  402.0937 2.933137  -5.147858      4.175066 
1 1 1 1  4  17 o 84.90013 1.211081  72.08855       1.454050  72.83173       2.908099  71.34537       2.908099  85.33781 1.703875  84.46246 1.721534  0.8753586      2.422162 
1 1 1 1  4  18 o 47.93708 1.913300  23.42635       1.260176  29.79186       2.520353  17.06085       2.520353  54.57652 2.309009  41.29764 3.051449  13.27888       3.826599 
1 1 1 1  4  19 o 68.73764 1.566390  47.67667       1.502518  56.57869       3.005036  38.77465       3.005036  75.21300 1.997684  62.26228 2.413207  12.95071       3.132780 
1 1 1 1  4  20 o 256.9029 1.611294  660.5909       5.848510  693.8401       11.69702  627.3416       11.69702  263.3741 2.220610  250.4317 2.335371  12.94238       3.222587 
1 1 1 1  4  21 o 87.73814 1.358488  77.16157       1.680235  70.05288       3.360470  84.27025       3.360470  83.68707 2.007760  91.78922 1.830536  -8.102158      2.716976 
1 1 1 1  4  22 o 72.42909 1.798337  52.49119       1.841796  53.47672       3.683592  51.50566       3.683592  73.10943 2.519232  71.74875 2.567008  1.360680       3.596674 
1 1 1 1  4  23 o 278.8202 1.803513  778.1105       7.108687  803.1525       14.21737  753.0685       14.21737  283.3109 2.509147  274.3295 2.591296  8.981384       3.607026 
1 1 1 1  4  24 o 119.6184 1.583472  143.6278       2.665757  159.8808       5.331515  127.3748       5.331515  126.4121 2.108784  112.8246 2.362744  13.58742       3.166943 
1 1 1 1  4  25 o 241.8994 1.733477  585.6265       5.929292  573.9295       11.85858  597.3236       11.85858  239.4816 2.475886  244.3171 2.426883  -4.835495      3.466954 
1 1 1 1  4  26 o 104.1206 1.997706  108.5690       2.940411  112.1234       5.880823  105.0147       5.880823  105.8274 2.778497  102.4137 2.871110  3.413689       3.995412 
1 1 1 1  4  27 o 252.1118 1.839738  636.2760       6.559380  634.3857       13.11876  638.1663       13.11876  251.7369 2.605649  252.4867 2.597911  -0.7497711     3.679476 
1 1 1 1  4  28 o 131.3440 1.998435  173.1127       3.699748  189.3496       7.399497  156.8758       7.399497  137.5251 2.690236  125.1630 2.955945  12.36211       3.996871 
1 1 1 1  4  29 o 132.7738 2.271794  176.6509       4.265213  179.9144       8.530425  173.3873       8.530425  134.0028 3.182928  131.5448 3.242402  2.457962       4.543589 
1 1 1 1  4  30 o 145.1589 2.098827  211.4511       4.297524  194.0025       8.595049  228.8997       8.595049  139.1488 3.088439  151.1691 2.842859  -12.02034      4.197654 
1 1 1 1  4  31 o 33.37092 7.591961  11.14771       4.087495  12.63408       8.174990  9.661352       8.174990  34.98738 10.69396  31.75446 10.77918  3.232916       15.18392 
1 1 1 1  4  32 o 57.03088 5.731158  33.12003       4.620646  32.08603       9.241293  34.15401       9.241293  56.12436 8.232873  57.93739 7.975241  -1.813030      11.46232 
1 1 1 1  4  33 o 145.0910 2.803501  211.5965       5.751574  207.2505       11.50315  215.9425       11.50315  143.5933 4.005461  146.5887 3.923615  -2.995346      5.607002 
1 1 1 1  4  34 o 75.80702 6.297835  62.81494       6.010072  90.11876       12.02014  35.51112       12.02014  94.17656 6.381707  57.43748 10.85932  36.73908       12.59567 
1 1 1 1  4  35 o 33.29189 12.69588  9.273605       11.76165  9.273605       11.76165  ?              ?         33.29189 12.69588  ?        ?         ?              ?        
1 1 1 1  4  36 o 35.31536 14.00511  9.855226       14.70206  9.855226       14.70206  ?              ?         35.31536 14.00511  ?        ?         ?              ?        
1 1 1 1  4  37 o 89.15365 9.368891  84.36720       16.70542  84.36720       16.70542  ?              ?         89.15365 9.368891  ?        ?         ?              ?        
1 1 1 1  4  38 o 72.72361 13.45811  62.16870       18.83802  62.16870       18.83802  ?              ?         72.72361 13.45811  ?        ?         ?              ?        
1 1 1 1  4  39 o 30.90658 14.10938  -4.297524      19.58120  -4.297524      19.58120  ?              ?         30.90658 14.10938  ?        ?         ?              ?        
1 1 1 1  5  0  o 573.8973 5.563923  3296.104       63.84894  3296.104       63.84894  3296.104       63.84894  573.8973 5.563923  573.8973 5.563923  0.000000       0.000000 
1 1 1 1  5  1  o 51.21824 0.5178943 26.39908       0.3715904 30.56735       0.7431809 22.23080       0.7431809 55.28737 0.6721073 47.14911 0.7881177 8.138264       1.035789 
1 1 1 1  5  2  o 154.4854 0.9481350 242.6971       2.019513  304.7042       4.039027  180.6899       4.039027  174.5543 1.156954  134.4165 1.502430  40.13786       1.896270 
1 1 1 1  5  3  o 485.9035 2.518032  2361.878       17.30319  2363.800       34.60638  2359.955       34.60638  486.1013 3.559585  485.7057 3.562485  0.3956604      5.036064 
1 1 1 1  5  4  o 582.6074 2.826385  3396.514       23.28095  3489.267       46.56190  3303.762       46.56190  590.5676 3.942132  574.6473 4.051346  15.92023       5.652770 
1 1 1 1  5  5  o 318.8643 1.629269  1018.045       7.334872  1085.690       14.66974  950.3991       14.66974  329.4715 2.226254  308.2570 2.379467  21.21454       3.258538 
1 1 1 1  5  6  o 29.74417 0.9266489 9.128201       0.3715904 12.27864       0.7431809 5.977760       0.7431809 35.04007 1.060473  24.44828 1.519904  10.59179       1.853298 
1 1 1 1  5  7  o 324.3533 1.663530  1052.813       7.625682  1008.787       15.25136  1096.838       15.25136  317.5666 2.401286  331.1399 2.302858  -13.57327      3.327061 
1 1 1 1  5  8  o 146.2391 0.9039820 214.7631       1.857952  242.3093       3.715904  187.2170       3.715904  155.6573 1.193617  136.8210 1.357944  18.83638       1.807964 
1 1 1 1  5  9  o 101.3611 0.8327046 106.4203       1.130928  67.56484       2.261855  145.2757       2.261855  82.19421 1.375921  120.5279 0.9383118 -38.33369      1.665409 
1 1 1 1  5  10 o 117.5054 0.8652936 138.0862       1.437894  137.0361       2.875787  139.1364       2.875787  117.0585 1.228355  117.9522 1.219048  -0.8936996     1.730587 
1 1 1 1  5  11 o 63.64514 0.8994393 40.56799       0.8078053 37.48217       1.615611  43.65380       1.615611  61.22091 1.319493  66.06937 1.222662  -4.848469      1.798879 
1 1 1 1  5  12 o 169.0814 1.076274  286.2539       2.568821  266.2203       5.137642  306.2875       5.137642  163.1571 1.574446  175.0056 1.467851  -11.84848      2.152549 
1 1 1 1  5  13 o 613.5114 3.009127  3765.520       26.10827  3763.145       52.21654  3767.895       52.21654  613.3179 4.256890  613.7050 4.254205  -0.3870850     6.018253 
1 1 1 1  5  14 o 483.5168 2.438382  2338.467       16.67310  2358.501       33.34620  2318.434       33.34620  485.5885 3.433587  481.4452 3.463136  4.143280       4.876765 
1 1 1 1  5  15 o 505.7862 2.514892  2559.580       17.98175  2642.073       35.96350  2477.086       35.96350  513.9412 3.498795  497.6313 3.613468  16.30991       5.029783 
1 1 1 1  5  16 o 589.5916 2.954969  3477.812       24.63807  3508.396       49.27613  3447.229       49.27613  592.1852 4.160533  586.9980 4.197299  5.187195       5.909937 
1 1 1 1  5  17 o 191.5036 1.193437  366.8406       3.231221  376.9866       6.462442  356.6945       6.462442  194.1526 1.664269  188.8545 1.710958  5.298080       2.386874 
1 1 1 1  5  18 o 168.2084 1.188865  283.0227       2.827319  290.7130       5.654637  275.3324       5.654637  170.4943 1.658307  165.9224 1.704000  4.571899       2.377730 
1 1 1 1  5  19 o 403.1474 2.389035  1626.144       13.61960  1601.620       27.23919  1650.669       27.23919  400.1057 3.404000  406.1891 3.353019  -6.083374      4.778070 
1 1 1 1  5  20 o 265.5834 1.703411  705.5856       6.397818  702.2737       12.79564  708.8976       12.79564  264.9599 2.414637  266.2070 2.403325  -1.247070      3.406823 
1 1 1 1  5  21 o 167.6218 1.282981  281.2778       3.037348  297.9186       6.074697  264.6370       6.074697  172.5856 1.759908  162.6581 1.867321  9.927582       2.565962 
1 1 1 1  5  22 o 174.6085 1.388910  305.2535       3.425095  323.4776       6.850189  287.0294       6.850189  179.8271 1.904660  169.3899 2.022018  10.43712       2.777821 
1 1 1 1  5  23 o 92.86311 1.722857  86.30592       2.261855  83.75326       4.523710  88.85859       4.523710  91.48869 2.472279  94.23753 2.400164  -2.748848      3.445714 
1 1 1 1  5  24 o 255.7107 1.715554  654.3385       6.203945  655.2917       12.40789  653.3853       12.40789  255.8971 2.424391  255.5243 2.427927  0.3727722      3.431108 
1 1 1 1  5  25 o 309.5948 1.960426  959.7535       8.578893  995.6039       17.15779  923.9031       17.15779  315.3846 2.720136  303.8049 2.823817  11.57977       3.920852 
1 1 1 1  5  26 o 199.5534 1.677981  398.6519       4.733739  386.2925       9.467479  411.0114       9.467479  196.4566 2.409559  202.6502 2.335917  -6.193558      3.355962 
1 1 1 1  5  27 o 152.9085 1.725848  234.0212       3.732061  233.6496       7.464121  234.3928       7.464121  152.7870 2.442656  153.0300 2.438777  -0.2430267     3.451696 
1 1 1 1  5  28 o 58.92480 3.882205  34.92950       3.231221  32.95846       6.462442  36.90055       6.462442  57.25229 5.643829  60.59731 5.332285  -3.345016      7.764410 
1 1 1 1  5  29 o 109.6570 2.448635  120.5407       3.796685  118.0365       7.593370  123.0449       7.593370  108.5151 3.498761  110.7988 3.426649  -2.283661      4.897270 
1 1 1 1  5  30 o 25.80322 7.244754  3.732060       3.942090  3.295846       7.884180  4.168275       7.884180  25.43036 10.19578  26.17607 10.29524  -0.7457142     14.48951 
1 1 1 1  5  31 o 71.56763 4.574977  53.08897       4.442930  70.05288       8.885859  36.12506       8.885859  83.41929 5.326022  59.71596 7.440104  23.70333       9.149954 
1 1 1 1  5  32 o 101.8054 3.367226  104.3200       4.846832  106.8888       9.693664  101.7512       9.693664  103.0670 4.702602  100.5438 4.820619  2.523270       6.734451 
1 1 1 1  5  33 o 34.59323 8.158422  9.677508       5.347671  20.61519       10.69534  -1.260176      10.69534  43.63026 11.92160  25.55620 11.14069  18.07406       16.31684 
1 1 1 1  5  34 o 53.57157 7.866394  31.21360       5.880823  21.55225       11.76165  40.87495       11.76165  44.33397 12.64337  62.80917 9.363001  -18.47520      15.73279 
1 1 1 1  5  35 o 117.1448 3.864009  139.8472       6.365506  156.6496       12.73101  123.0449       12.73101  124.3164 5.120408  109.9732 5.788237  14.34323       7.728018 
1 1 1 1  5  36 o 29.64491 13.16837  -2.294167      15.70374  -2.294167      15.70374  ?              ?         29.64491 13.16837  ?        ?         ?              ?        
1 1 1 1  5  37 o 41.14027 15.25192  17.90097       16.67310  17.90097       16.67310  ?              ?         41.14027 15.25192  ?        ?         ?              ?        
1 1 1 1  5  38 o 107.0150 8.877063  122.3017       18.99958  122.3017       18.99958  ?              ?         107.0150 8.877063  ?        ?         ?              ?        
1 1 1 1  5  39 o 37.27569 15.98001  9.855226       21.32606  9.855226       21.32606  ?              ?         37.27569 15.98001  ?        ?         ?              ?        
1 1 1 1  6  0  o 270.9196 2.815423  734.2950       15.25136  734.2950       15.25136  734.2950       15.25136  270.9196 2.815423  270.9196 2.815423  0.000000       0.000000 
1 1 1 1  6  1  o 77.60486 0.6525161 61.44167       0.6947126 44.33236       1.389425  78.55099       1.389425  66.58150 1.043402  88.62822 0.7838504 -22.04671      1.305032 
1 1 1 1  6  2  o 217.9016 1.178988  476.0882       3.618968  524.5887       7.237936  427.5875       7.237936  229.0306 1.580125  206.7725 1.750217  22.25804       2.357976 
1 1 1 1  6  3  o 473.7067 2.471937  2244.859       16.56001  2238.364       33.12002  2251.354       33.12002  473.0212 3.500902  474.3923 3.490784  -1.371063      4.943874 
1 1 1 1  6  4  o 424.9607 2.121867  1806.980       12.74717  1865.029       25.49434  1748.931       25.49434  431.7906 2.952164  418.1308 3.048608  13.65985       4.243735 
1 1 1 1  6  5  o 172.7480 1.007095  300.1320       2.439572  344.9975       4.879144  255.2665       4.879144  185.7338 1.313478  159.7621 1.527003  25.97168       2.014190 
1 1 1 1  6  6  o 64.59311 0.6220566 41.86048       0.5654638 37.09442       1.130928  46.62653       1.130928  60.90382 0.9284537 68.28239 0.8281252 -7.378578      1.244113 
1 1 1 1  6  7  o 342.4654 1.737998  1173.192       8.417332  1180.591       16.83466  1165.792       16.83466  343.5457 2.450134  341.3851 2.465641  2.160675       3.475996 
1 1 1 1  6  8  o 419.7503 2.115895  1763.294       12.55330  1831.262       25.10659  1695.325       25.10659  427.8466 2.934064  411.6540 3.049477  16.19269       4.231790 
1 1 1 1  6  9  o 515.5958 2.534875  2660.022       18.48259  2688.150       36.96517  2631.895       36.96517  518.3235 3.565840  512.8682 3.603770  5.455383       5.069750 
1 1 1 1  6  10 o 189.0731 1.088405  357.6962       2.908099  341.7017       5.816198  373.6907       5.816198  184.8433 1.573278  193.3028 1.504427  -8.459457      2.176811 
1 1 1 1  6  11 o 344.9084 1.803078  1190.382       8.788922  1241.241       17.57784  1139.522       17.57784  352.2813 2.494859  337.5356 2.603851  14.74576       3.606156 
1 1 1 1  6  12 o 346.8810 1.816309  1204.195       8.902016  1263.601       17.80403  1144.789       17.80403  355.4438 2.504478  338.3181 2.631256  17.12579       3.632619 
1 1 1 1  6  13 o 391.3249 2.006091  1531.857       11.09925  1571.601       22.19849  1492.113       22.19849  396.4030 2.799990  386.2468 2.873615  10.15625       4.012182 
1 1 1 1  6  14 o 345.3401 1.830023  1193.048       8.934327  1230.029       17.86865  1156.066       17.86865  350.6944 2.547610  339.9858 2.627853  10.70865       3.660045 
1 1 1 1  6  15 o 363.2313 1.930437  1320.729       9.903693  1243.600       19.80739  1397.859       19.80739  352.6142 2.808649  373.8484 2.649120  -21.23422      3.860874 
1 1 1 1  6  16 o 154.1307 1.074823  237.5917       2.342635  241.1461       4.685271  234.0374       4.685271  155.2838 1.508616  152.9777 1.531358  2.306061       2.149646 
1 1 1 1  6  17 o 325.9040 1.728608  1062.555       7.964961  1034.023       15.92992  1091.087       15.92992  321.5267 2.477232  330.2813 2.411569  -8.754608      3.457216 
1 1 1 1  6  18 o 410.8662 2.142505  1689.492       12.44020  1763.116       24.88040  1615.869       24.88040  419.8258 2.963182  401.9066 3.095296  17.91916       4.285009 
1 1 1 1  6  19 o 304.3031 1.880935  926.3428       8.094210  915.8897       16.18842  936.7957       16.18842  302.5856 2.675015  306.0206 2.644988  -3.435059      3.761870 
1 1 1 1  6  20 o 147.4582 1.217277  217.5904       2.536509  227.4780       5.073017  207.7029       5.073017  150.8108 1.681914  144.1055 1.760175  6.705307       2.434554 
1 1 1 1  6  21 o 164.2348 1.322767  269.9524       3.069660  282.8611       6.139321  257.0437       6.139321  168.1647 1.825389  160.3048 1.914890  7.859924       2.645534 
1 1 1 1  6  22 o 259.0544 1.684665  671.4640       6.171633  664.1776       12.34327  678.7504       12.34327  257.6480 2.395374  260.4607 2.369507  -2.812683      3.369329 
1 1 1 1  6  23 o 104.9649 1.540684  111.0409       2.261855  129.9597       4.523710  92.12212       4.523710  113.9769 1.984486  95.95294 2.357255  18.02393       3.081369 
1 1 1 1  6  24 o 199.8631 1.664029  400.7361       4.685271  360.2489       9.370542  441.2233       9.370542  189.7344 2.469385  209.9918 2.231168  -20.25746      3.328058 
1 1 1 1  6  25 o 77.60884 2.389233  60.65003       2.601133  69.50358       5.202266  51.79648       5.202266  83.31280 3.122129  71.90489 3.617464  11.40791       4.778466 
1 1 1 1  6  26 o 60.69181 3.304492  37.17521       2.811163  31.50441       5.622325  42.84600       5.622325  56.02001 5.018140  65.36361 4.300807  -9.343597      6.608984 
1 1 1 1  6  27 o 34.94032 6.178760  12.82795       3.053504  11.60008       6.107008  14.05581       6.107008  33.30066 8.968255  36.57997 8.501689  -3.279308      12.35752 
1 1 1 1  6  28 o 348.3484 2.131795  1215.521       10.50147  1200.722       21.00294  1230.320       21.00294  346.2242 3.033141  350.4725 2.996375  -4.248352      4.263591 
1 1 1 1  6  29 o 207.1668 1.792384  429.7686       5.250735  436.9904       10.50147  422.5468       10.50147  208.9098 2.513398  205.4238 2.556050  3.485977       3.584768 
1 1 1 1  6  30 o 99.43535 2.988079  99.26312       4.200588  96.38733       8.401175  102.1389       8.401175  97.98930 4.286783  100.8814 4.163887  -2.892113      5.976158 
1 1 1 1  6  31 o 38.03688 7.078405  13.99119       4.620646  0.4523710      9.241293  27.53000       9.241293  24.93302 10.59836  51.14075 9.385635  -26.20773      14.15681 
1 1 1 1  6  32 o 53.60414 5.972706  29.35565       4.523710  27.95007       9.047421  30.76123       9.047421  52.29307 8.650688  54.91522 8.237626  -2.622150      11.94541 
1 1 1 1  6  33 o 136.1599 3.063289  186.7161       5.896979  191.8053       11.79396  181.6270       11.79396  138.0288 4.272283  134.2911 4.391191  3.737640       6.126578 
1 1 1 1  6  34 o 147.4067 2.930363  218.9637       6.107008  224.9899       12.21402  212.9375       12.21402  149.4508 4.086299  145.3627 4.201222  4.088150       5.860726 
1 1 1 1  6  35 o 33.42447 13.20408  8.271927       13.02182  8.271927       13.02182  ?              ?         33.42447 13.20408  ?        ?         ?              ?        
1 1 1 1  6  36 o 34.04639 14.16187  6.300881       15.92992  6.300881       15.92992  ?              ?         34.04639 14.16187  ?        ?         ?              ?        
1 1 1 1  6  37 o 92.77794 9.159626  91.47588       16.99622  91.47588       16.99622  ?              ?         92.77794 9.159626  ?        ?         ?              ?        
1 1 1 1  6  38 o 63.81162 13.71167  48.66219       16.99622  48.66219       16.99622  ?              ?         63.81162 13.71167  ?        ?         ?              ?        
1 1 1 1  6  39 o 33.95475 15.22614  1.292489       21.45531  1.292489       21.45531  ?              ?         33.95475 15.22614  ?        ?         ?              ?        
1 1 1 1  7  0  o 564.6359 5.523558  3190.896       62.36257  3190.896       62.36257  3190.896       62.36257  564.6359 5.523558  564.6359 5.523558  0.000000       0.000000 
1 1 1 1  7  1  o 178.9131 1.167772  321.1672       2.940411  284.7675       5.880823  357.5670       5.880823  168.7406 1.742563  189.0855 1.555070  -20.34491      2.335545 
1 1 1 1  7  2  o 203.9170 1.132628  416.1005       3.263534  396.3416       6.527067  435.8595       6.527067  199.0721 1.639372  208.7618 1.563281  -9.689697      2.265257 
1 1 1 1  7  3  o 216.4713 1.282753  468.7534       3.925934  481.2258       7.851868  456.2808       7.851868  219.3522 1.789786  213.5905 1.838066  5.761749       2.565506 
1 1 1 1  7  4  o 506.0303 2.651089  2562.956       18.96727  2629.794       37.93454  2496.119       37.93454  512.6344 3.699960  499.4261 3.797813  13.20828       5.302178 
1 1 1 1  7  5  o 249.4209 1.333415  622.3978       4.701427  601.5242       9.402855  643.2716       9.402855  245.2364 1.917100  253.6053 1.853836  -8.368866      2.666830 
1 1 1 1  7  6  o 283.0820 1.493790  801.7467       5.977760  775.2346       11.95552  828.2590       11.95552  278.3992 2.147190  287.7647 2.077308  -9.365570      2.987580 
1 1 1 1  7  7  o 287.2144 1.515789  825.2216       6.155477  845.4814       12.31095  804.9618       12.31095  290.7413 2.117166  283.6874 2.169810  7.053894       3.031578 
1 1 1 1  7  8  o 75.33290 0.7479154 56.99874       0.7916492 64.46287       1.583298  49.53463       1.583298  80.28699 0.9860243 70.37881 1.124840  9.908188       1.495831 
1 1 1 1  7  9  o 136.9419 0.9078789 189.6566       1.728703  229.4814       3.457407  149.8317       3.457407  151.4827 1.141189  122.4012 1.412326  29.08153       1.815758 
1 1 1 1  7  10 f 642.2629 3.122318  4127.950       28.35397  4225.533       56.70794  4030.367       56.70794  649.8597 4.363091  634.6661 4.467541  15.19360       6.244637 
1 1 1 1  7  11 o 127.5673 0.8704817 162.9667       1.567142  150.8334       3.134285  175.0999       3.134285  122.8117 1.276053  132.3229 1.184332  -9.511246      1.740963 
1 1 1 1  7  12 o 619.0751 3.048108  3835.266       26.67373  3699.329       53.34747  3971.203       53.34747  608.0961 4.386434  630.0542 4.233562  -21.95813      6.096216 
1 1 1 1  7  13 o 481.4205 2.408655  2318.224       16.39845  2298.820       32.79690  2337.627       32.79690  479.4052 3.420582  483.4357 3.392064  -4.030487      4.817311 
1 1 1 1  7  14 o 298.3934 1.582060  890.8154       6.672472  925.0341       13.34494  856.5969       13.34494  304.1272 2.193974  292.6596 2.279943  11.46762       3.164121 
1 1 1 1  7  15 o 502.3410 2.588011  2524.344       18.38565  2529.820       36.77130  2518.866       36.77130  502.8862 3.656026  501.7959 3.663970  1.090271       5.176022 
1 1 1 1  7  16 o 236.1608 1.502735  559.7768       4.992237  493.3752       9.984474  626.1784       9.984474  222.1023 2.247720  250.2194 1.995144  -28.11711      3.005469 
1 1 1 1  7  17 o 431.8965 2.270377  1866.547       13.86194  1926.583       27.72388  1806.511       27.72388  438.8468 3.158720  424.9463 3.262046  13.90057       4.540755 
1 1 1 1  7  18 o 130.0144 1.168660  169.0575       2.148762  170.0915       4.297524  168.0235       4.297524  130.4120 1.647672  129.6167 1.657782  0.7952881      2.337320 
1 1 1 1  7  19 o 283.2918 1.707955  803.4754       6.834033  850.0374       13.66807  756.9136       13.66807  291.5099 2.344357  275.0738 2.484436  16.43604       3.415909 
1 1 1 1  7  20 o 153.2689 1.305684  235.1198       2.827319  247.2207       5.654637  223.0189       5.654637  157.2165 1.798360  149.3213 1.893447  7.895218       2.611367 
1 1 1 1  7  21 o 231.5012 1.638792  536.2535       5.363828  550.6324       10.72766  521.8746       10.72766  234.6068 2.286305  228.3956 2.348481  6.211182       3.277584 
1 1 1 1  7  22 o 275.4164 1.837875  759.1431       7.157156  775.9778       14.31431  742.3085       14.31431  278.4726 2.570147  272.3602 2.627827  6.112427       3.675749 
1 1 1 1  7  23 o 281.5089 1.854602  793.0871       7.383341  788.7735       14.76668  797.4008       14.76668  280.7428 2.629931  282.2751 2.615654  -1.532318      3.709203 
1 1 1 1  7  24 o 335.2649 2.075186  1125.160       9.839069  1118.229       19.67814  1132.091       19.67814  334.2312 2.943791  336.2986 2.925695  -2.067322      4.150373 
1 1 1 1  7  25 o 109.4155 1.734406  119.8783       2.681914  125.0160       5.363828  114.7407       5.363828  111.7633 2.399638  107.0677 2.504875  4.695534       3.468813 
1 1 1 1  7  26 o 232.0023 1.782877  538.8547       5.848510  551.0201       11.69702  526.6890       11.69702  234.6241 2.492715  229.3804 2.549700  5.243744       3.565753 
1 1 1 1  7  27 o 225.0195 1.756781  506.8332       5.590013  514.7659       11.18003  498.9006       11.18003  226.7822 2.464926  223.2569 2.503848  3.525314       3.513562 
1 1 1 1  7  28 o 213.6017 1.802395  456.8139       5.444608  458.7688       10.88922  454.8590       10.88922  214.0594 2.543504  213.1441 2.554426  0.9152374      3.604789 
1 1 1 1  7  29 o 226.7840 1.818906  515.0891       5.832355  527.4323       11.66471  502.7458       11.66471  229.5054 2.541271  224.0627 2.603002  5.442734       3.637812 
1 1 1 1  7  30 o 68.88336 4.707362  49.32459       4.378305  32.69996       8.756610  65.94923       8.756610  56.81613 7.706095  80.95060 5.408614  -24.13447      9.414723 
1 1 1 1  7  31 o 80.41727 3.904278  65.78766       4.378305  53.28284       8.756610  78.29249       8.756610  72.64231 6.027211  88.19224 4.964502  -15.54993      7.808556 
1 1 1 1  7  32 o 82.94136 3.797544  69.51973       4.442930  63.81662       8.885859  75.22284       8.885859  79.50333 5.588356  86.37940 5.143506  -6.876076      7.595089 
1 1 1 1  7  33 o 78.23034 5.283743  62.60491       5.832355  67.37096       11.66471  57.83886       11.66471  81.27650 7.175941  75.18417 7.757423  6.092331       10.56749 
1 1 1 1  7  34 o 85.11362 5.375485  74.78662       6.413974  63.71968       12.82795  85.85355       12.82795  78.61235 8.158991  91.61490 7.001017  -13.00255      10.75097 
1 1 1 1  7  35 o 114.1557 4.213545  133.0455       6.785565  143.6278       13.57113  122.4633       13.57113  118.7907 5.712202  109.5207 6.195692  9.270020       8.427090 
1 1 1 1  7  36 o 73.58375 9.990017  57.64499       14.70206  57.64499       14.70206  ?              ?         73.58375 9.990017  ?        ?         ?              ?        
1 1 1 1  7  37 o 45.76421 15.88582  25.04197       17.80403  25.04197       17.80403  ?              ?         45.76421 15.88582  ?        ?         ?              ?        
1 1 1 1  7  38 o 123.7672 7.897445  161.8842       19.54889  161.8842       19.54889  ?              ?         123.7672 7.897445  ?        ?         ?              ?        
1 1 1 1  7  39 o 106.3028 10.66914  126.3408       22.68317  126.3408       22.68317  ?              ?         106.3028 10.66914  ?        ?         ?              ?        
1 1 1 1  8  0  o 76.58088 1.435708  58.71129       2.197231  58.71129       2.197231  58.71129       2.197231  76.58088 1.435708  76.58088 1.435708  -0.000000      0.000000 
1 1 1 1  8  1  o 297.3949 1.728701  884.7407       7.270248  894.3051       14.54050  875.1763       14.54050  299.0029 2.431498  295.7869 2.457935  3.216064       3.457402 
1 1 1 1  8  2  o 62.03154 0.7372006 38.50000       0.6462443 36.80361       1.292489  40.19639       1.292489  60.66418 1.065282  63.39890 1.019330  -2.734718      1.474401 
1 1 1 1  8  3  o 797.4020 4.048797  6369.223       45.65716  6417.593       91.31432  6320.851       91.31432  800.4351 5.704043  794.3690 5.747601  6.066162       8.097593 
1 1 1 1  8  4  o 64.01760 1.041467  43.08834       0.8724298 61.65170       1.744860  24.52497       1.744860  78.51624 1.111146  49.51896 1.761810  28.99728       2.082935 
1 1 1 1  8  5  o 100.3576 0.7532446 100.8949       1.066303  109.2476       2.132606  92.54218       2.132606  104.5190 1.020200  96.19608 1.108468  8.322952       1.506489 
1 1 1 1  8  6  o 194.1342 1.090339  377.3097       2.988880  353.1402       5.977760  401.4793       5.977760  187.9092 1.590598  200.3591 1.491761  -12.44995      2.180677 
1 1 1 1  8  7  o 184.5399 1.072051  340.8131       2.795006  358.4717       5.590013  323.1544       5.590013  189.3244 1.476305  179.7554 1.554894  9.569016       2.144102 
1 1 1 1  8  8  o 474.5964 2.365547  2254.439       15.86530  2354.720       31.73059  2154.158       31.73059  485.1613 3.270108  464.0315 3.419013  21.12973       4.731094 
1 1 1 1  8  9  o 241.7335 1.313984  584.4633       4.491398  595.7079       8.982796  573.2187       8.982796  244.0593 1.840290  239.4076 1.876046  4.651672       2.627968 
1 1 1 1  8  10 o 175.2012 1.045237  307.3538       2.584977  329.0030       5.169954  285.7046       5.169954  181.3796 1.425175  169.0228 1.529366  12.35677       2.090475 
1 1 1 1  8  11 o 303.7730 1.605834  922.8853       6.898657  923.7739       13.79731  921.9966       13.79731  303.9193 2.269898  303.6268 2.272085  0.2924805      3.211667 
1 1 1 1  8  12 o 332.4682 1.745601  1105.498       8.207302  1113.996       16.41460  1097.000       16.41460  333.7462 2.459145  331.1902 2.478124  2.556061       3.491202 
1 1 1 1  8  13 o 271.8832 1.483430  739.3357       5.703105  725.9908       11.40621  752.6807       11.40621  269.4290 2.116738  274.3374 2.078866  -4.908356      2.966860 
1 1 1 1  8  14 f 635.5321 3.110156  4041.256       27.95007  3969.232       55.90013  4113.280       55.90013  629.8657 4.437464  641.1985 4.359035  -11.33276      6.220312 
1 1 1 1  8  15 o 555.4412 2.778889  3086.721       21.82690  3130.020       43.65380  3043.423       43.65380  559.3388 3.902269  551.5435 3.957422  7.795349       5.557777 
1 1 1 1  8  16 o 506.9465 2.593878  2571.277       18.59568  2595.705       37.19136  2546.849       37.19136  509.3559 3.650823  504.5372 3.685690  4.818665       5.187757 
1 1 1 1  8  17 o 164.2531 1.182726  269.8716       2.746538  277.4004       5.493076  262.3429       5.493076  166.5449 1.649128  161.9613 1.695799  4.583618       2.365451 
1 1 1 1  8  18 o 387.2930 2.221934  1501.016       12.16555  1454.857       24.33110  1547.173       24.33110  381.3340 3.190261  393.2521 3.093575  -11.91812      4.443869 
1 1 1 1  8  19 o 199.8734 1.451833  399.6052       4.103651  403.5796       8.207302  395.6308       8.207302  200.8676 2.042963  198.8792 2.063389  1.988464       2.903666 
1 1 1 1  8  20 o 77.14325 1.566296  60.19765       1.680235  72.79942       3.360470  47.59590       3.360470  85.31101 1.969541  68.97548 2.435989  16.33553       3.132592 
1 1 1 1  8  21 o 216.3422 1.489248  468.2524       4.556022  461.1599       9.112044  475.3450       9.112044  214.7030 2.122012  217.9814 2.090097  -3.278397      2.978497 
1 1 1 1  8  22 o 136.0759 1.360164  185.2459       2.617289  182.4994       5.234579  187.9925       5.234579  135.0667 1.937776  137.0851 1.909245  -2.018387      2.720329 
1 1 1 1  8  23 o 207.7476 1.562132  431.9174       4.588334  443.3236       9.176668  420.5111       9.176668  210.4928 2.179806  205.0024 2.238186  5.490448       3.124264 
1 1 1 1  8  24 o 306.6423 1.971179  941.3517       8.546581  920.4133       17.09316  962.2900       17.09316  303.2282 2.818531  310.0564 2.756460  -6.828247      3.942358 
1 1 1 1  8  25 o 263.5981 1.854918  695.5688       6.914814  697.7499       13.82963  693.3878       13.82963  264.0119 2.619130  263.1844 2.627364  0.8274231      3.709836 
1 1 1 1  8  26 o 67.08157 2.912991  45.12400       2.762694  46.36803       5.525389  43.87999       5.525389  68.00882 4.062259  66.15433 4.176136  1.854492       5.825981 
1 1 1 1  8  27 o 136.3112 1.835442  186.0214       3.538188  187.1846       7.076375  184.8582       7.076375  136.7379 2.587569  135.8845 2.603820  0.8533783      3.670885 
1 1 1 1  8  28 o 200.9859 1.864620  404.5327       5.299203  412.3038       10.59841  396.7617       10.59841  202.9191 2.611485  199.0527 2.662211  3.866455       3.729239 
1 1 1 1  8  29 o 94.98740 2.898897  91.03968       3.861310  104.5946       7.722619  77.48469       7.722619  102.1226 3.781054  87.85226 4.395231  14.27029       5.797795 
1 1 1 1  8  30 o 83.53734 3.907945  70.71528       4.572178  81.94377       9.144357  59.48679       9.144357  90.25799 5.065677  76.81670 5.952064  13.44129       7.815890 
1 1 1 1  8  31 o 140.0381 2.553473  196.8137       5.056861  198.4616       10.11372  195.1658       10.11372  140.6265 3.595951  139.4498 3.626296  1.176773       5.106945 
1 1 1 1  8  32 o 66.60880 5.336603  45.64101       4.943769  36.28662       9.887537  54.99538       9.887537  59.58692 8.296736  73.63068 6.714278  -14.04377      10.67321 
1 1 1 1  8  33 o 109.8455 4.034060  122.5764       6.236257  136.3252       12.47251  108.8275       12.47251  116.1038 5.371278  103.5873 6.020293  12.51653       8.068120 
1 1 1 1  8  34 o 92.47903 4.482426  87.80844       5.800042  73.38103       11.60008  102.2358       11.60008  84.67867 6.849473  100.2794 5.783883  -15.60073      8.964852 
1 1 1 1  8  35 o 66.97253 10.63846  47.91902       14.24969  47.91902       14.24969  ?              ?         66.97253 10.63846  ?        ?         ?              ?        
1 1 1 1  8  36 o 48.51305 14.74711  27.78850       15.57449  27.78850       15.57449  ?              ?         48.51305 14.74711  ?        ?         ?              ?        
1 1 1 1  8  37 o 130.1627 5.271892  177.9595       9.645196  156.3265       19.29039  199.5926       19.29039  121.8527 7.915452  138.4727 6.965412  -16.61999      10.54378 
1 1 1 1  8  38 o 112.5865 8.940021  136.4868       20.13051  136.4868       20.13051  ?              ?         112.5865 8.940021  ?        ?         ?              ?        
1 1 1 1  8  39 f 54.04049 17.49745  41.39195       21.55225  41.39195       21.55225  ?              ?         54.04049 17.49745  ?        ?         ?              ?        
1 1 1 1  9  0  o 227.2184 2.489306  516.5430       11.30927  516.5430       11.30927  516.5430       11.30927  227.2184 2.489306  227.2184 2.489306  -0.000000      0.000000 
1 1 1 1  9  1  o 177.4232 1.113968  314.8340       2.795006  317.8875       5.590013  311.7806       5.590013  178.2838 1.567729  176.5627 1.583010  1.721024       2.227936 
1 1 1 1  9  2  o 288.4782 1.703868  834.0428       6.930970  760.5649       13.86194  907.5209       13.86194  275.7428 2.513564  301.2137 2.301014  -25.47086      3.407737 
1 1 1 1  9  3  o 209.4133 1.243888  438.6222       3.683592  444.4868       7.367185  432.7575       7.367185  210.8136 1.747322  208.0131 1.770846  2.800522       2.487776 
1 1 1 1  9  4  o 19.60298 1.900969  3.958246       0.5008393 4.943769       1.001679  2.972723       1.001679  22.23198 2.252788  16.97398 3.062627  5.257999       3.801939 
1 1 1 1  9  5  o 218.0824 1.274042  475.9428       3.925934  453.0818       7.851868  498.8036       7.851868  212.8411 1.844538  223.3237 1.757956  -10.48265      2.548084 
1 1 1 1  9  6  o 94.38118 0.7889826 90.16724       1.033991  109.8292       2.067982  70.50525       2.067982  104.7974 0.9866565 83.96492 1.231456  20.83253       1.577965 
1 1 1 1  9  7  o 254.1340 1.389049  645.9211       4.992237  646.1150       9.984474  645.7272       9.984474  254.1721 1.964117  254.0958 1.964706  0.7629395E-01  2.778097 
1 1 1 1  9  8  o 371.9012 1.907652  1383.415       10.03294  1370.813       20.06589  1396.017       20.06589  370.2070 2.710090  373.5955 2.685510  -3.388458      3.815305 
1 1 1 1  9  9  o 238.1416 1.310012  567.2733       4.410617  583.0416       8.821234  551.5049       8.821234  241.4523 1.826704  234.8308 1.878210  6.621429       2.620023 
1 1 1 1  9  10 o 225.5009 1.266901  508.6427       4.039027  522.9731       8.078053  494.3123       8.078053  228.6783 1.766248  222.3234 1.816735  6.354935       2.533803 
1 1 1 1  9  11 o 295.4920 1.577899  873.4314       6.591691  847.5494       13.18338  899.3135       13.18338  291.1125 2.264310  299.8715 2.198172  -8.758942      3.155798 
1 1 1 1  9  12 o 344.2983 1.795337  1187.151       8.724298  1100.748       17.44860  1273.554       17.44860  331.7506 2.629776  356.8459 2.444836  -25.09531      3.590674 
1 1 1 1  9  13 o 362.9359 1.857217  1317.482       9.532103  1303.313       19.06421  1331.651       19.06421  360.9839 2.640589  364.8879 2.612337  -3.903992      3.714434 
1 1 1 1  9  14 o 368.3523 1.901160  1357.113       9.903693  1356.919       19.80739  1357.307       19.80739  368.3260 2.688839  368.3786 2.688455  -0.5264282E-01 3.802321 
1 1 1 1  9  15 o 179.1477 1.186119  320.9734       3.005036  319.2123       6.010072  322.7344       6.010072  178.6562 1.682021  179.6392 1.672817  -0.9829865     2.372238 
1 1 1 1  9  16 o 301.3073 1.626726  908.1025       6.930970  923.1923       13.86194  893.0127       13.86194  303.8113 2.281340  298.8032 2.319577  5.008118       3.253452 
1 1 1 1  9  17 f 259.3245 1.625568  672.6433       5.961604  673.8389       11.92321  671.4478       11.92321  259.5550 2.296856  259.0939 2.300943  0.4610291      3.251136 
1 1 1 1  9  18 o 278.1109 1.667944  773.7644       6.559380  787.5456       13.11876  759.9832       13.11876  280.5885 2.337722  275.6333 2.379749  4.955261       3.335888 
1 1 1 1  9  19 o 103.4830 1.269652  107.1150       1.857952  105.5640       3.715904  108.6660       3.715904  102.7336 1.808515  104.2324 1.782510  -1.498779      2.539305 
1 1 1 1  9  20 o 202.9147 1.492614  412.0130       4.281368  426.1981       8.562737  397.8279       8.562737  206.4100 2.074206  199.4193 2.146918  6.990662       2.985228 
1 1 1 1  9  21 o 127.1901 1.402851  161.9650       2.520353  171.0932       5.040706  152.8368       5.040706  130.7785 1.927191  123.6017 2.039092  7.176804       2.805702 
1 1 1 1  9  22 o 259.0538 1.724285  671.5286       6.317038  672.7079       12.63408  670.3492       12.63408  259.2815 2.436363  258.8262 2.440649  0.4552612      3.448570 
1 1 1 1  9  23 o 107.1305 1.606679  115.1769       2.423416  102.6882       4.846832  127.6656       4.846832  101.3018 2.392274  112.9592 2.145391  -11.65743      3.213359 
1 1 1 1  9  24 o 156.2941 1.586154  244.4580       3.505875  242.9232       7.011751  245.9929       7.011751  155.8031 2.250197  156.7851 2.236103  -0.9820099     3.172308 
1 1 1 1  9  25 o 254.7672 1.795143  650.0733       6.462442  619.5221       12.92488  680.6245       12.92488  248.7713 2.597744  260.7631 2.478281  -11.99181      3.590286 
1 1 1 1  9  26 o 124.6225 1.815320  155.4702       3.198909  152.4167       6.397818  158.5237       6.397818  123.3974 2.592363  125.8476 2.541891  -2.450195      3.630641 
1 1 1 1  9  27 o 154.5961 1.907315  239.3850       4.168275  247.3177       8.336551  231.4524       8.336551  157.1617 2.652221  152.0305 2.741737  5.131226       3.814629 
1 1 1 1  9  28 o 69.08472 4.029569  48.64604       3.861310  37.80529       7.722619  59.48679       7.722619  61.23874 6.305337  76.93071 5.019205  -15.69197      8.059137 
1 1 1 1  9  29 o 47.70202 6.484622  24.10491       4.232900  16.31767       8.465800  31.89215       8.465800  39.26381 10.55233  56.14022 7.539871  -16.87642      12.96924 
1 1 1 1  9  30 o 159.5786 2.156137  255.3473       4.862988  265.5741       9.725976  245.1205       9.725976  162.7829 2.987407  156.3742 3.109840  6.408661       4.312274 
1 1 1 1  9  31 o 79.01681 4.486972  63.60659       4.959925  74.22115       9.919850  52.99203       9.919850  85.73345 5.785285  72.30016 6.860186  13.43329       8.973945 
1 1 1 1  9  32 o 57.56288 6.670244  34.81641       5.266891  39.51784       10.53378  30.11498       10.53378  62.06426 8.486189  53.06150 10.29336  9.002762       13.34049 
1 1 1 1  9  33 o 36.79588 8.881121  13.28032       5.703105  8.336551       11.40621  18.22409       11.40621  32.50891 12.47190  41.08284 12.64709  -8.573929      17.76224 
1 1 1 1  9  34 o 95.76917 4.949254  94.19010       6.688628  87.21066       13.37726  101.1695       13.37726  92.12527 7.260362  99.41305 6.728120  -7.287773      9.898508 
1 1 1 1  9  35 o 31.69332 13.60869  2.455728       15.50986  2.455728       15.50986  ?              ?         31.69332 13.60869  ?        ?         ?              ?        
1 1 1 1  9  36 o 51.37169 14.67535  31.50441       15.83298  31.50441       15.83298  ?              ?         51.37169 14.67535  ?        ?         ?              ?        
1 1 1 1  9  37 o 84.75115 10.69434  78.90643       18.12715  78.90643       18.12715  ?              ?         84.75115 10.69434  ?        ?         ?              ?        
1 1 1 1  9  38 o 29.85128 13.66594  -5.008393      18.51490  -5.008393      18.51490  ?              ?         29.85128 13.66594  ?        ?         ?              ?        
1 1 1 1  9  39 o 93.09782 10.93296  99.00462       20.35670  99.00462       20.35670  ?              ?         93.09782 10.93296  ?        ?         ?              ?        
1 1 1 1  10 0  o 168.0443 2.029259  282.5380       6.817877  282.5380       6.817877  282.5380       6.817877  168.0443 2.029259  168.0443 2.029259  0.000000       0.000000 
1 1 1 1  10 1  o 558.7199 3.065024  3124.284       24.21800  3140.909       48.43601  3107.659       48.43601  560.2076 4.323041  557.2322 4.346125  2.975464       6.130048 
1 1 1 1  10 2  o 484.7991 2.681654  2351.748       18.38565  2355.883       36.77130  2347.612       36.77130  485.2257 3.789093  484.3726 3.795766  0.8531189      5.363307 
1 1 1 1  10 3  o 195.5289 1.189345  385.5816       3.247378  315.3672       6.494755  455.7961       6.494755  177.5739 1.828747  213.4839 1.521135  -35.90999      2.378690 
1 1 1 1  10 4  o 420.6686 2.296018  1770.935       13.65191  1838.436       27.30382  1703.435       27.30382  428.6916 3.184553  412.6456 3.308387  16.04596       4.592037 
1 1 1 1  10 5  o 282.5464 1.630895  798.9357       6.510911  837.9527       13.02182  759.9187       13.02182  289.4509 2.249401  275.6419 2.362091  13.80905       3.261790 
1 1 1 1  10 6  f 128.9947 0.9393371 166.4725       1.712547  159.7516       3.425095  173.1935       3.425095  126.3896 1.354975  131.5998 1.301330  -5.210243      1.878674 
1 1 1 1  10 7  o 769.8317 3.721902  5930.859       40.51952  5980.442       81.03903  5881.275       81.03903  773.0520 5.241499  766.6113 5.285536  6.440674       7.443803 
1 1 1 1  10 8  o 611.8509 3.017306  3745.260       26.10827  3757.846       52.21654  3732.675       52.21654  612.8794 4.259936  610.8224 4.274282  2.057007       6.034612 
1 1 1 1  10 9  o 671.1252 3.291218  4506.827       31.22976  4391.553       62.45951  4622.101       62.45951  662.5371 4.713661  679.7133 4.594548  -17.17621      6.582437 
1 1 1 1  10 10 o 407.4566 2.080393  1660.492       11.98783  1656.066       23.97566  1664.919       23.97566  406.9134 2.946040  407.9998 2.938195  -1.086426      4.160786 
1 1 1 1  10 11 o 823.7655 3.973047  6795.082       46.23878  6444.025       92.47756  7146.137       92.47756  802.4575 5.762148  845.0735 5.471569  -42.61603      7.946095 
1 1 1 1  10 12 o 303.9125 1.615021  924.6624       6.930970  982.9052       13.86194  866.4197       13.86194  313.4947 2.210873  294.3304 2.354827  19.16431       3.230042 
1 1 1 1  10 13 f 298.3189 1.593424  890.2015       6.720941  911.9476       13.44188  868.4553       13.44188  301.9637 2.225744  294.6742 2.280804  7.289551       3.186849 
1 1 1 1  10 14 o 184.7583 1.187720  341.4916       3.101973  329.6815       6.203945  353.3018       6.203945  181.5622 1.708490  187.9544 1.650386  -6.392212      2.375439 
1 1 1 1  10 15 o 126.9153 0.9906492 161.1410       1.777172  167.0542       3.554343  155.2279       3.554343  129.2449 1.375042  124.5857 1.426465  4.659126       1.981298 
1 1 1 1  10 16 o 160.6859 1.230361  258.2877       2.795006  265.9295       5.590013  250.6458       5.590013  163.0638 1.714057  158.3081 1.765549  4.755768       2.460722 
1 1 1 1  10 17 o 370.4022 2.162341  1372.785       11.32543  1398.667       22.65086  1346.902       22.65086  373.8960 3.029032  366.9084 3.086719  6.987549       4.324681 
1 1 1 1  10 18 o 262.1143 1.682424  687.2969       6.236257  694.3571       12.47251  680.2366       12.47251  263.4611 2.367051  260.7675 2.391501  2.693542       3.364849 
1 1 1 1  10 19 o 215.8629 1.467204  466.3784       4.475242  444.2606       8.950483  488.4961       8.950483  210.7398 2.123586  220.9860 2.025125  -10.24617      2.934408 
1 1 1 1  10 20 o 187.2978 1.336820  351.1045       3.538188  335.0777       7.076375  367.1313       7.076375  183.0194 1.933231  191.5763 1.846882  -8.556885      2.673641 
1 1 1 1  10 21 o 169.3193 1.405988  287.1587       3.360470  307.2892       6.720941  267.0281       6.720941  175.2638 1.917378  163.3748 2.056909  11.88908       2.811977 
1 1 1 1  10 22 o 140.3785 1.386901  197.4761       2.746538  181.4654       5.493076  213.4868       5.493076  134.6758 2.039371  146.0812 1.880145  -11.40538      2.773802 
1 1 1 1  10 23 o 132.8562 1.522057  176.6186       2.859631  178.4604       5.719262  174.7768       5.719262  133.5494 2.141253  132.1631 2.163714  1.386292       3.044113 
1 1 1 1  10 24 o 117.4849 1.712926  138.2316       2.843475  144.9526       5.686950  131.5107       5.686950  120.3452 2.362765  114.6246 2.480685  5.720680       3.425851 
1 1 1 1  10 25 o 144.8286 1.759585  209.9971       3.602812  203.8901       7.205624  216.1041       7.205624  142.7203 2.524386  146.9370 2.451943  -4.216721      3.519169 
1 1 1 1  10 26 o 260.0862 1.863117  677.3933       6.850189  699.2363       13.70038  655.5502       13.70038  264.2854 2.591967  255.8870 2.677037  8.398407       3.726234 
1 1 1 1  10 27 o 72.30650 3.478047  52.70123       3.538188  58.84054       7.076375  46.56190       7.076375  76.55185 4.621949  68.06116 5.198541  8.490692       6.956094 
1 1 1 1  10 28 o 24.51879 6.949189  3.037348       3.667436  2.584977       7.334872  3.489719       7.334872  24.11790 9.765743  24.91969 9.889143  -0.8017864     13.89838 
1 1 1 1  10 29 o 140.4020 2.227809  197.9446       4.410617  215.3286       8.821234  180.5607       8.821234  146.5928 3.008754  134.2112 3.286325  12.38158       4.455619 
1 1 1 1  10 30 o 38.74706 7.289591  15.46139       4.507554  25.49434       9.015107  5.428452       9.015107  49.11273 9.517648  28.38139 11.04386  20.73134       14.57918 
1 1 1 1  10 31 o 167.0902 2.299755  280.3085       5.428452  265.2833       10.85690  295.3336       10.85690  162.5941 3.338652  171.5864 3.163684  -8.992264      4.599510 
1 1 1 1  10 32 o 116.8427 3.233886  137.8277       5.331515  148.4746       10.66303  127.1809       10.66303  121.3988 4.391737  112.2867 4.748129  9.112144       6.467773 
1 1 1 1  10 33 o 43.83292 8.145136  19.64583       6.123165  1.680235       12.24633  37.61142       12.24633  28.72233 12.20450  58.94350 10.78996  -30.22118      16.29027 
1 1 1 1  10 34 o 66.65150 10.35034  47.01427       13.79731  47.01427       13.79731  ?              ?         66.65150 10.35034  ?        ?         ?              ?        
1 1 1 1  10 35 f 93.53148 5.413235  90.91040       7.140999  83.49476       14.28200  98.32606       14.28200  89.56722 7.972782  97.49573 7.324423  -7.928505      10.82647 
1 1 1 1  10 36 o 66.24524 12.00132  49.89006       15.31599  49.89006       15.31599  ?              ?         66.24524 12.00132  ?        ?         ?              ?        
1 1 1 1  10 37 o 30.66039 13.67354  -0.8401176     17.09316  -0.8401176     17.09316  ?              ?         30.66039 13.67354  ?        ?         ?              ?        
1 1 1 1  10 38 o 76.88175 13.87237  71.70080       20.55057  71.70080       20.55057  ?              ?         76.88175 13.87237  ?        ?         ?              ?        
1 1 1 1  10 39 o 51.45099 17.46263  38.71003       21.45531  38.71003       21.45531  ?              ?         51.45099 17.46263  ?        ?         ?              ?        
1 1 1 1  11 0  o 313.7121 3.322572  984.6501       20.84138  984.6501       20.84138  984.6501       20.84138  313.7121 3.322572  313.7121 3.322572  0.000000       0.000000 
1 1 1 1  11 1  o 340.6343 1.999120  1160.703       9.629039  1182.853       19.25808  1138.553       19.25808  343.8856 2.800071  337.3830 2.854038  6.502563       3.998240 
1 1 1 1  11 2  o 148.1997 1.009788  221.8880       2.084138  266.2849       4.168275  177.4910       4.168275  163.1785 1.277213  133.2210 1.564422  29.95753       2.019577 
1 1 1 1  11 3  o 634.4760 3.098777  4027.798       27.80466  4010.624       55.60933  4044.972       55.60933  633.1226 4.391671  635.8294 4.372975  -2.706787      6.197555 
1 1 1 1  11 4  o 103.7453 0.9916569 107.6805       1.454050  112.0265       2.908099  103.3344       2.908099  105.8398 1.373821  101.6507 1.430437  4.189110       1.983314 
1 1 1 1  11 5  o 449.4819 2.412198  2021.065       15.33215  1990.562       30.66429  2051.567       30.66429  446.0887 3.437017  452.8750 3.385514  -6.786255      4.824396 
1 1 1 1  11 6  o 493.3266 2.621615  2434.645       18.28871  2470.430       36.57743  2398.859       36.57743  496.9536 3.680166  489.6996 3.734680  7.253967       5.243229 
1 1 1 1  11 7  o 523.5499 2.511571  2741.804       18.59568  2724.437       37.19136  2759.172       37.19136  521.8912 3.563133  525.2085 3.540628  -3.317261      5.023143 
1 1 1 1  11 8  o 696.1462 3.392256  4848.561       33.39468  4786.376       66.78934  4910.746       66.78934  691.6798 4.828054  700.6125 4.766497  -8.932739      6.784512 
1 1 1 1  11 9  o 1000.365 4.812896  10017.45       68.08183  9844.077       136.1637  10190.82       136.1637  991.7000 6.865165  1009.031 6.747251  -17.33075      9.625793 
1 1 1 1  11 10 o 267.1082 1.455297  713.9060       5.493076  746.4122       10.98615  681.4000       10.98615  273.1930 2.010695  261.0234 2.104438  12.16962       2.910593 
1 1 1 1  11 11 f 810.5524 3.914006  6574.986       44.86551  6611.531       89.73102  6538.441       89.73102  812.8068 5.519825  808.2980 5.550615  4.508789       7.828013 
1 1 1 1  11 12 o 576.0732 2.864612  3320.952       23.32942  3423.188       46.65884  3218.717       46.65884  584.9467 3.988298  567.1997 4.113087  17.74701       5.729224 
1 1 1 1  11 13 o 382.0395 1.945349  1460.755       10.50147  1391.138       21.00294  1530.371       21.00294  372.9283 2.815949  391.1506 2.684763  -18.22235      3.890697 
1 1 1 1  11 14 o 228.8270 1.323361  523.7810       4.281368  509.6929       8.562737  537.8691       8.562737  225.7486 1.896520  231.9053 1.846171  -6.156662      2.646722 
1 1 1 1  11 15 o 486.9021 2.693601  2372.136       18.54721  2352.426       37.09442  2391.847       37.09442  484.8780 3.825130  488.9261 3.793459  -4.048126      5.387202 
1 1 1 1  11 16 f 288.9273 1.732238  835.1737       7.076375  814.4617       14.15275  855.8859       14.15275  285.3430 2.479954  292.5116 2.419177  -7.168640      3.464475 
1 1 1 1  11 17 o 361.5537 2.085646  1307.998       10.66303  1285.606       21.32606  1330.391       21.32606  358.4571 2.974703  364.6504 2.924179  -6.193359      4.171292 
1 1 1 1  11 18 o 358.6694 2.067229  1287.238       10.48531  1274.329       20.97063  1300.147       20.97063  356.8699 2.938133  360.4690 2.908798  -3.599060      4.134457 
1 1 1 1  11 19 o 216.7347 1.518380  469.9973       4.652959  458.6719       9.305918  481.3227       9.305918  214.1219 2.173041  219.3474 2.121274  -5.225479      3.036760 
1 1 1 1  11 20 o 33.53819 4.271767  11.90705       1.922577  16.54385       3.845154  7.270248       3.845154  40.62844 4.732096  26.44794 7.113313  14.18050       8.543533 
1 1 1 1  11 21 o 82.88106 1.830696  69.37432       2.116450  82.52539       4.232900  56.22326       4.232900  90.81476 2.330513  74.94736 2.823915  15.86739       3.661392 
1 1 1 1  11 22 o 247.3393 1.708954  612.1872       5.977760  611.8641       11.95552  612.5103       11.95552  247.2740 2.417464  247.4046 2.416188  -0.1306458     3.417908 
1 1 1 1  11 23 o 202.0319 1.614595  408.9919       4.604490  437.8951       9.208981  380.0886       9.208981  209.1850 2.201157  194.8787 2.362746  14.30630       3.229189 
1 1 1 1  11 24 o 39.16979 4.604651  15.70374       2.488041  14.41125       4.976081  16.99622       4.976081  37.23059 6.941246  41.10899 6.052302  -3.878403      9.209303 
1 1 1 1  11 25 o 66.68024 2.978461  44.72011       2.795006  39.64709       5.590013  49.79313       5.590013  62.87626 4.445250  70.48423 3.965435  -7.607975      5.956922 
1 1 1 1  11 26 o 121.6534 2.150841  148.2646       3.699748  145.0818       7.399497  151.4473       7.399497  120.3453 3.074278  122.9615 3.008867  -2.616249      4.301682 
1 1 1 1  11 27 o 93.05717 2.799803  86.88754       3.683592  89.24634       7.367185  84.52876       7.367185  94.32455 3.905231  91.78978 4.013074  2.534775       5.599607 
1 1 1 1  11 28 o 96.02350 2.938930  92.54218       3.990559  90.95887       7.981117  94.12548       7.981117  95.19907 4.191804  96.84793 4.120438  -1.648865      5.877860 
1 1 1 1  11 29 o 24.91457 7.132724  2.374948       3.990559  5.396140       7.981117  -0.6462443     7.981117  27.33069 10.44788  22.49845 9.713132  4.832237       14.26545 
1 1 1 1  11 30 o 64.28136 5.125124  41.97357       4.652959  44.42929       9.305918  39.51784       9.305918  66.19151 7.029541  62.37122 7.460105  3.820282       10.25025 
1 1 1 1  11 31 o 37.36940 8.264041  14.44356       4.943769  10.69534       9.887537  18.19178       9.887537  33.62617 11.82242  41.11263 11.55023  -7.486458      16.52808 
1 1 1 1  11 32 o 98.89314 3.974015  99.05309       5.557701  100.0063       11.11540  98.09988       11.11540  99.37508 5.592650  98.41121 5.647427  0.9638748      7.948029 
1 1 1 1  11 33 o 46.47512 12.51317  24.13722       11.89089  24.13722       11.89089  ?              ?         46.47512 12.51317  ?        ?         ?              ?        
1 1 1 1  11 34 o 53.83686 12.77862  33.02308       13.57113  33.02308       13.57113  ?              ?         53.83686 12.77862  ?        ?         ?              ?        
1 1 1 1  11 35 o 74.69829 10.20864  59.84222       15.25136  59.84222       15.25136  ?              ?         74.69829 10.20864  ?        ?         ?              ?        
1 1 1 1  11 36 f 84.24822 8.993916  75.83677       15.15443  75.83677       15.15443  ?              ?         84.24822 8.993916  ?        ?         ?              ?        
1 1 1 1  11 37 o 25.74807 12.16935  -13.47419      16.70542  -13.47419      16.70542  ?              ?         25.74807 12.16935  ?        ?         ?              ?        
1 1 1 1  11 38 o 32.23167 14.86725  -4.232900      22.39237  -4.232900      22.39237  ?              ?         32.23167 14.86725  ?        ?         ?              ?        
1 1 1 1  12 0  o 249.8360 2.749088  624.4658       13.73269  624.4658       13.73269  624.4658       13.73269  249.8360 2.749088  249.8360 2.749088  0.000000       0.000000 
1 1 1 1  12 1  o 367.3242 2.105980  1349.762       10.93768  1382.090       21.87537  1317.434       21.87537  371.7247 2.942415  362.9237 3.013770  8.801025       4.211961 
1 1 1 1  12 2  o 372.4287 2.178063  1387.422       11.47084  1407.294       22.94167  1367.550       22.94167  375.0966 3.058102  369.7608 3.102232  5.335815       4.356125 
1 1 1 1  12 3  o 598.9678 2.943336  3589.370       24.92887  3655.707       49.85775  3523.033       49.85775  604.5054 4.123847  593.4302 4.200810  11.07520       5.886673 
1 1 1 1  12 4  o 720.0808 3.514292  5189.681       35.76962  5380.113       71.53925  4999.249       71.53925  733.3038 4.877872  706.8578 5.060370  26.44598       7.028584 
1 1 1 1  12 5  o 598.0973 3.136412  3578.674       26.52833  3606.851       53.05666  3550.498       53.05666  600.4528 4.418054  595.7418 4.452991  4.710999       6.272825 
1 1 1 1  12 6  o 335.8233 1.928088  1128.973       9.144357  1060.552       18.28871  1197.394       18.28871  325.6362 2.808151  346.0103 2.642799  -20.37415      3.856176 
1 1 1 1  12 7  o 368.5514 2.024252  1358.583       10.54994  1340.860       21.09988  1376.306       21.09988  366.1470 2.881340  370.9558 2.843988  -4.808868      4.048504 
1 1 1 1  12 8  o 428.5669 2.204535  1837.111       13.36110  1823.863       26.72220  1850.359       26.72220  427.0213 3.128907  430.1125 3.106420  -3.091248      4.409071 
1 1 1 1  12 9  o 416.1051 2.138813  1731.854       12.58561  1749.318       25.17121  1714.389       25.17121  418.2036 3.009445  414.0065 3.039954  4.197144       4.277626 
1 1 1 1  12 10 f 133.9925 0.9977486 179.5751       1.890265  183.8888       3.780529  175.2615       3.780529  135.6022 1.393978  132.3828 1.427877  3.219330       1.995497 
1 1 1 1  12 11 o 275.8549 1.515877  761.1142       5.913135  748.9325       11.82627  773.2960       11.82627  273.6469 2.160863  278.0628 2.126546  -4.415985      3.031754 
1 1 1 1  12 12 o 329.4091 1.764146  1087.742       8.191146  985.7164       16.38229  1189.768       16.38229  313.9229 2.609287  344.8952 2.374967  -30.97238      3.528292 
1 1 1 1  12 13 o 333.4594 1.771224  1112.219       8.352708  1117.873       16.70542  1106.564       16.70542  334.3073 2.498512  332.6115 2.511250  1.695770       3.542449 
1 1 1 1  12 14 o 238.4164 1.467794  568.9211       4.943769  599.0684       9.887537  538.7739       9.887537  244.7388 2.020018  232.0940 2.130072  12.64482       2.935588 
1 1 1 1  12 15 f 148.5700 1.145946  220.7894       2.407260  215.6840       4.814519  225.8947       4.814519  146.8518 1.639244  150.2881 1.601763  -3.436310      2.291892 
1 1 1 1  12 16 o 341.7244 1.966405  1168.571       9.499791  1133.125       18.99958  1204.018       18.99958  336.5380 2.822798  346.9108 2.738395  -10.37280      3.932811 
1 1 1 1  12 17 o 123.4108 1.240455  152.3359       2.164918  151.2858       4.329836  153.3861       4.329836  122.9853 1.760306  123.8363 1.748211  -0.8509293     2.480911 
1 1 1 1  12 18 o 202.0060 1.417777  408.9595       4.039027  444.1314       8.078053  373.7877       8.078053  210.7116 1.916851  193.3003 2.089509  17.41129       2.835553 
1 1 1 1  12 19 o 129.6170 1.262878  168.2820       2.310323  180.5283       4.620646  156.0357       4.620646  134.3410 1.719745  124.8929 1.849843  9.448097       2.525756 
1 1 1 1  12 20 o 114.5401 1.456937  131.3007       2.358792  136.1637       4.717583  126.4377       4.717583  116.6630 2.021886  112.4173 2.098246  4.245667       2.913874 
1 1 1 1  12 21 o 275.2119 1.791910  758.7716       6.963282  807.8699       13.92656  709.6732       13.92656  284.1320 2.450721  266.2918 2.614906  17.84021       3.583820 
1 1 1 1  12 22 o 62.01231 2.286229  38.53232       2.003357  36.73899       4.006714  40.32565       4.006714  60.56637 3.307706  63.45826 3.156968  -2.891891      4.572457 
1 1 1 1  12 23 o 227.1538 1.705610  516.5915       5.476921  533.6685       10.95384  499.5145       10.95384  230.9128 2.371857  223.3949 2.451677  7.517838       3.411221 
1 1 1 1  12 24 o 83.04497 2.335091  69.27738       2.730382  61.81327       5.460764  76.74151       5.460764  78.55094 3.475938  87.53899 3.119047  -8.988045      4.670182 
1 1 1 1  12 25 o 69.69462 2.858747  48.96916       2.795006  41.84431       5.590013  56.09401       5.590013  64.58315 4.327765  74.80609 3.736335  -10.22295      5.717495 
1 1 1 1  12 26 o 65.43033 3.649157  43.57302       3.312002  53.28284       6.624004  33.86320       6.624004  72.85030 4.546312  58.01035 5.709329  14.83994       7.298315 
1 1 1 1  12 27 o 142.8378 2.068746  204.7302       4.168275  187.8955       8.336551  221.5649       8.336551  136.9449 3.043761  148.7308 2.802564  -11.78586      4.137493 
1 1 1 1  12 28 o 101.9445 2.914203  104.3361       4.200588  101.9127       8.401175  106.7596       8.401175  100.7559 4.169074  103.1331 4.072978  -2.377197      5.828406 
1 1 1 1  12 29 o 151.4855 2.315913  230.1922       4.959925  223.6328       9.919850  236.7516       9.919850  149.3204 3.321665  153.6505 3.228057  -4.330048      4.631826 
1 1 1 1  12 30 o 107.2839 3.344011  115.9039       5.073017  113.8682       10.14603  117.9396       10.14603  106.3352 4.770780  108.2327 4.687142  -1.897453      6.688022 
1 1 1 1  12 31 o 91.81012 4.084916  85.91817       5.250735  72.12086       10.50147  99.71549       10.50147  84.29606 6.228921  99.32417 5.286462  -15.02811      8.169831 
1 1 1 1  12 32 o 88.07840 4.600677  79.45574       5.686950  90.53883       11.37390  68.37265       11.37390  94.37000 6.026226  81.78680 6.953383  12.58321       9.201355 
1 1 1 1  12 33 f 146.8408 2.949315  217.6551       6.123165  223.1805       12.24633  212.1297       12.24633  148.7222 4.117182  144.9594 4.224055  3.762833       5.898630 
1 1 1 1  12 34 o 34.08922 13.76287  8.142678       14.50818  8.142678       14.50818  ?              ?         34.08922 13.76287  ?        ?         ?              ?        
1 1 1 1  12 35 o 36.25139 14.27889  11.60008       15.18674  11.60008       15.18674  ?              ?         36.25139 14.27889  ?        ?         ?              ?        
1 1 1 1  12 36 o 42.36643 15.13093  20.90600       16.25304  20.90600       16.25304  ?              ?         42.36643 15.13093  ?        ?         ?              ?        
1 1 1 1  12 37 o 48.90558 15.84654  30.98741       17.67478  30.98741       17.67478  ?              ?         48.90558 15.84654  ?        ?         ?              ?        
1 1 1 1  12 38 o 31.45894 14.50592  -3.845154      21.29375  -3.845154      21.29375  ?              ?         31.45894 14.50592  ?        ?         ?              ?        
1 1 1 1  13 0  o 173.2838 2.247810  300.4390       7.787243  300.4390       7.787243  300.4390       7.787243  173.2838 2.247810  173.2838 2.247810  0.000000       0.000000 
1 1 1 1  13 1  f 318.8940 1.883372  1018.012       8.481956  1079.810       16.96391  956.2153       16.96391  328.5833 2.581371  309.2047 2.743152  19.37860       3.766744 
1 1 1 1  13 2  f 518.4023 2.860781  2688.490       20.97063  2639.035       41.94125  2737.943       41.94125  513.6324 4.082808  523.1721 4.008361  -9.539673      5.721562 
1 1 1 1  13 3  o 777.9058 3.749943  6055.438       41.24654  6188.791       82.49309  5922.085       82.49309  786.4770 5.244469  769.3345 5.361328  17.14252       7.499886 
1 1 1 1  13 4  o 308.7601 1.669622  955.1974       7.270248  1037.190       14.54050  873.2052       14.54050  322.0378 2.257576  295.4825 2.460467  26.55530       3.339244 
1 1 1 1  13 5  o 748.0934 3.607610  5600.159       38.16072  5481.088       76.32145  5719.229       76.32145  740.1351 5.155914  756.0516 5.047370  -15.91656      7.215219 
1 1 1 1  13 6  o 846.4034 4.338424  7170.517       51.92573  7055.760       103.8515  7285.273       103.8515  839.6243 6.184401  853.1826 6.086122  -13.55829      8.676847 
1 1 1 1  13 7  o 266.9163 1.537084  712.6944       5.800042  690.6089       11.60008  734.7798       11.60008  262.7791 2.207193  271.0534 2.139816  -8.274261      3.074168 
1 1 1 1  13 8  o 306.1681 1.781487  938.1205       7.706463  891.5262       15.41293  984.7147       15.41293  298.5588 2.581221  313.7773 2.456029  -15.21851      3.562974 
1 1 1 1  13 9  o 89.09893 1.001941  79.48805       1.260176  85.04575       2.520353  73.93034       2.520353  92.21777 1.366522  85.98009 1.465661  6.237686       2.003882 
1 1 1 1  13 10 o 541.8705 2.719789  2937.778       20.84138  2905.902       41.68275  2969.654       41.68275  538.9292 3.867183  544.8118 3.825428  -5.882568      5.439577 
1 1 1 1  13 11 f 344.1655 1.829038  1184.824       8.902016  1172.804       17.80403  1196.844       17.80403  342.4193 2.599741  345.9118 2.573493  -3.492523      3.658076 
1 1 1 1  13 12 o 286.1699 1.553015  819.1146       6.284725  808.3546       12.56945  829.8746       12.56945  284.2899 2.210675  288.0499 2.181819  -3.759979      3.106029 
1 1 1 1  13 13 o 270.4115 1.627544  731.6939       6.220101  761.7604       12.44020  701.6274       12.44020  275.9709 2.253898  264.8521 2.348519  11.11880       3.255088 
1 1 1 1  13 14 o 51.28623 1.962564  26.33446       1.421737  24.84809       2.843475  27.82081       2.843475  49.83714 2.852767  52.73532 2.695987  -2.898174      3.925128 
1 1 1 1  13 15 o 219.6608 1.435499  482.6475       4.459085  488.5607       8.918171  476.7344       8.918171  221.0067 2.017624  218.3148 2.042503  2.691940       2.870997 
1 1 1 1  13 16 o 99.67511 1.231545  99.65086       1.728703  89.11708       3.457407  110.1846       3.457407  94.39105 1.831427  104.9592 1.647025  -10.56812      2.463091 
1 1 1 1  13 17 o 359.0338 2.081196  1290.081       10.56609  1267.770       21.13219  1312.393       21.13219  355.9266 2.968616  362.1409 2.917675  -6.214355      4.162392 
1 1 1 1  13 18 o 148.7381 1.259688  221.3064       2.649601  223.7298       5.299203  218.8829       5.299203  149.5527 1.771684  147.9234 1.791198  1.629318       2.519376 
1 1 1 1  13 19 o 161.0482 1.347791  259.4671       3.069660  258.3038       6.139321  260.6303       6.139321  160.6871 1.910334  161.4094 1.901785  -0.7222748     2.695582 
1 1 1 1  13 20 o 108.3964 1.559865  117.5680       2.391104  118.8120       4.782208  116.3240       4.782208  108.9702 2.194273  107.8226 2.217628  1.147675       3.119729 
1 1 1 1  13 21 f 269.9617 1.795153  729.6583       6.850189  703.1138       13.70038  756.2027       13.70038  265.0453 2.584535  274.8781 2.492083  -9.832733      3.590306 
1 1 1 1  13 22 o 119.8405 1.498306  143.8217       2.536509  136.0021       5.073017  151.6412       5.073017  116.5780 2.175803  123.1030 2.060477  -6.524971      2.996612 
1 1 1 1  13 23 o 119.4741 1.741646  142.9492       2.940411  149.4763       5.880823  136.4222       5.880823  122.2057 2.406117  116.7425 2.518715  5.463165       3.483292 
1 1 1 1  13 24 o 230.4364 1.651169  531.5198       5.379983  543.0391       10.75997  520.0005       10.75997  232.9358 2.309642  227.9369 2.360295  4.998886       3.302338 
1 1 1 1  13 25 o 186.9025 1.693218  349.7151       4.475242  345.2560       8.950483  354.1742       8.950483  185.7096 2.409806  188.0954 2.379240  -2.385788      3.386436 
1 1 1 1  13 26 o 106.1205 2.455088  112.9150       3.683592  109.9908       7.367185  115.8393       7.367185  104.7427 3.516800  107.4983 3.426651  -2.755592      4.910176 
1 1 1 1  13 27 o 104.3493 2.660369  109.2153       3.925934  109.7000       7.851868  108.7306       7.851868  104.5815 3.753947  104.1170 3.770694  0.4644852      5.320738 
1 1 1 1  13 28 o 56.37273 5.798964  32.97462       4.459085  27.23919       8.918171  38.71003       8.918171  50.93129 9.081549  61.81417 7.213696  -10.88287      11.59793 
1 1 1 1  13 29 f 29.44661 7.986846  6.317038       4.669115  5.169954       9.338230  7.464121       9.338230  28.47004 11.20224  30.42317 11.38722  -1.953123      15.97369 
1 1 1 1  13 30 o 37.13985 8.256423  14.34662       4.862988  12.24633       9.725976  16.44692       9.725976  35.00811 11.75732  39.27160 11.59481  -4.263493      16.51285 
1 1 1 1  13 31 o 111.9467 3.432797  126.6154       5.428452  133.5464       10.85690  119.6844       10.85690  115.0423 4.718657  108.8510 4.987048  6.191315       6.865593 
1 1 1 1  13 32 o 115.6602 3.932320  135.9052       6.430130  132.1570       12.86026  139.6534       12.86026  114.0398 5.638496  117.2805 5.482693  -3.240700      7.864640 
1 1 1 1  13 33 o 46.71422 12.96790  24.88040       12.53714  24.88040       12.53714  ?              ?         46.71422 12.96790  ?        ?         ?              ?        
1 1 1 1  13 34 o 59.64794 12.06867  40.19639       13.89425  40.19639       13.89425  ?              ?         59.64794 12.06867  ?        ?         ?              ?        
1 1 1 1  13 35 o 65.88477 13.14325  50.79480       16.70542  50.79480       16.70542  ?              ?         65.88477 13.14325  ?        ?         ?              ?        
1 1 1 1  13 36 o 83.53767 9.882692  76.19220       16.51154  76.19220       16.51154  ?              ?         83.53767 9.882692  ?        ?         ?              ?        
1 1 1 1  13 37 o 66.60188 14.47429  55.51238       18.74108  55.51238       18.74108  ?              ?         66.60188 14.47429  ?        ?         ?              ?        
1 1 1 1  14 0  o 387.0643 3.982953  1498.931       30.82585  1498.931       30.82585  1498.931       30.82585  387.0643 3.982953  387.0643 3.982953  0.000000       0.000000 
1 1 1 1  14 1  o 521.3857 2.914167  2719.477       21.48762  2722.982       42.97524  2715.971       42.97524  521.7220 4.118597  521.0496 4.123912  0.6724243      5.828335 
1 1 1 1  14 2  o 271.4676 1.625053  737.2355       6.236257  712.9690       12.47251  761.5020       12.47251  266.9981 2.335693  275.9371 2.260029  -8.938965      3.250107 
1 1 1 1  14 3  o 266.0099 1.457031  708.0576       5.476921  740.6282       10.95384  675.4868       10.95384  272.1320 2.012597  259.8878 2.107417  12.24417       2.914062 
1 1 1 1  14 4  o 110.7168 0.9709367 122.6733       1.518674  129.1519       3.037348  116.1947       3.037348  113.6426 1.336360  107.7911 1.408905  5.851509       1.941873 
1 1 1 1  14 5  o 408.8831 2.084578  1672.367       12.05246  1641.137       24.10491  1703.597       24.10491  405.0642 2.975443  412.7021 2.920377  -7.637817      4.169156 
1 1 1 1  14 6  o 387.4311 2.146742  1501.452       11.76165  1484.326       23.52329  1518.577       23.52329  385.2209 3.053221  389.6412 3.018584  -4.420288      4.293484 
1 1 1 1  14 7  o 263.0421 1.576590  692.0307       5.864666  685.2129       11.72933  698.8486       11.72933  261.7462 2.240593  264.3380 2.218624  -2.591888      3.153181 
1 1 1 1  14 8  o 255.6745 1.532741  653.8376       5.541545  643.5624       11.08309  664.1129       11.08309  253.6650 2.184592  257.6839 2.150520  -4.018906      3.065481 
1 1 1 1  14 9  o 196.9761 1.318226  388.3767       3.667436  365.7097       7.334872  411.0437       7.334872  191.2224 1.917891  202.7299 1.809026  -11.50749      2.636452 
1 1 1 1  14 10 o 271.9663 1.550154  739.8365       5.961604  751.6790       11.92321  727.9941       11.92321  274.1435 2.174629  269.7891 2.209727  4.354370       3.100307 
1 1 1 1  14 11 o 230.3582 1.488683  530.9543       4.846832  509.6282       9.693664  552.2803       9.693664  225.7293 2.147188  234.9871 2.062595  -9.257797      2.977367 
1 1 1 1  14 12 o 68.07502 1.227119  46.40033       1.179396  49.50231       2.358792  43.29836       2.358792  70.35337 1.676389  65.79667 1.792486  4.556702       2.454238 
1 1 1 1  14 13 o 134.8470 1.186095  181.8693       2.261855  183.3718       4.523710  180.3668       4.523710  135.4042 1.670447  134.2899 1.684307  1.114243       2.372190 
1 1 1 1  14 14 o 229.1524 1.470832  525.2835       4.766051  516.6723       9.532103  533.8948       9.532103  227.2735 2.097056  231.0313 2.062946  -3.757843      2.941664 
1 1 1 1  14 15 o 89.76980 1.226108  80.79669       1.550986  88.69703       3.101973  72.89635       3.101973  94.17013 1.647005  85.36947 1.816793  8.800659       2.452215 
1 1 1 1  14 16 o 35.82384 2.985248  12.90873       1.502518  11.21234       3.005036  14.60512       3.005036  33.45615 4.491007  38.19152 3.934166  -4.735371      5.970495 
1 1 1 1  14 17 o 46.49693 2.531023  21.64918       1.664079  22.06924       3.328158  21.22912       3.328158  46.94864 3.544467  46.04523 3.614010  0.9034119      5.062047 
1 1 1 1  14 18 f 58.52418 2.127608  34.70332       1.728703  27.10995       3.457407  42.29669       3.457407  52.03680 3.322079  65.01156 2.659071  -12.97476      4.255216 
1 1 1 1  14 19 o 99.03088 1.360145  98.61687       1.890265  112.6727       3.780529  84.56107       3.780529  106.1276 1.781125  91.93420 2.056106  14.19336       2.720290 
1 1 1 1  14 20 o 240.9223 1.583774  580.8120       5.396140  578.7763       10.79228  582.8477       10.79228  240.4999 2.243718  241.3448 2.235863  -0.8449402     3.167547 
1 1 1 1  14 21 o 198.1354 1.545674  392.9326       4.329836  403.7411       8.659673  382.1242       8.659673  200.8629 2.155617  195.4079 2.215795  5.455093       3.091348 
1 1 1 1  14 22 o 270.3160 1.873413  731.8232       7.157156  701.5305       14.31431  762.1159       14.31431  264.7128 2.703744  275.9192 2.593931  -11.20642      3.746827 
1 1 1 1  14 23 o 123.5173 1.726786  153.0791       3.005036  168.3466       6.010072  137.8116       6.010072  129.6977 2.316955  117.3370 2.561030  12.36064       3.453571 
1 1 1 1  14 24 o 56.91602 3.664299  33.33004       2.843475  43.42761       5.686950  23.23248       5.686950  65.78661 4.322270  48.04544 5.918303  17.74117       7.328597 
1 1 1 1  14 25 f 108.9190 2.299112  118.9574       3.538188  124.8221       7.076375  113.0928       7.076375  111.6112 3.170099  106.2268 3.330786  5.384430       4.598224 
1 1 1 1  14 26 o 87.21566 3.038932  76.35376       3.748217  76.80613       7.496434  75.90139       7.496434  87.47501 4.284901  86.95631 4.310460  0.5186920      6.077865 
1 1 1 1  14 27 o 95.43246 3.175280  91.55666       4.281368  96.12883       8.562737  86.98448       8.562737  97.82796 4.376426  93.03696 4.601793  4.791008       6.350560 
1 1 1 1  14 28 o 186.5526 2.095227  348.9557       5.525389  337.2426       11.05078  360.6689       11.05078  183.4132 3.012536  189.6919 2.912822  -6.278748      4.190454 
1 1 1 1  14 29 o 61.59373 5.799444  38.79081       5.040706  35.89887       10.08141  41.68275       10.08141  59.24614 8.508075  63.94133 7.883329  -4.695198      11.59889 
1 1 1 1  14 30 o 73.18887 4.892852  54.60764       5.056861  57.96811       10.11372  51.24717       10.11372  75.48463 6.699194  70.89313 7.133077  4.591499       9.785704 
1 1 1 1  14 31 o 33.70601 8.733002  10.38838       5.444608  10.17835       10.88922  10.59841       10.88922  33.52780 12.34396  33.88422 12.35670  -0.3564148     17.46600 
1 1 1 1  14 32 o 35.98168 12.98037  12.60176       11.98783  12.60176       11.98783  ?              ?         35.98168 12.98037  ?        ?         ?              ?        
1 1 1 1  14 33 o 80.41034 5.840399  67.62946       6.607848  75.15821       13.21570  60.10072       13.21570  85.09180 7.765553  75.72889 8.725664  9.362907       11.68080 
1 1 1 1  14 34 o 106.3339 4.928972  117.2933       7.399497  109.6677       14.79899  124.9190       14.79899  102.7482 7.201584  109.9196 6.731734  -7.171455      9.857944 
1 1 1 1  14 35 o 97.69057 8.401325  101.2988       16.41460  101.2988       16.41460  ?              ?         97.69057 8.401325  ?        ?         ?              ?        
1 1 1 1  14 36 f 43.11014 16.62192  22.29543       20.32438  22.29543       20.32438  ?              ?         43.11014 16.62192  ?        ?         ?              ?        
1 1 1 1  14 37 o 40.24751 16.09644  19.12883       19.58120  19.12883       19.58120  ?              ?         40.24751 16.09644  ?        ?         ?              ?        
1 1 1 1  15 0  o 43.06911 3.729629  18.96727       3.166597  18.96727       3.166597  18.96727       3.166597  43.06911 3.729629  43.06911 3.729629  -0.000000      0.000000 
1 1 1 1  15 1  o 560.4258 2.770653  3142.396       21.95615  3202.237       43.91230  3082.553       43.91230  565.7648 3.880790  555.0869 3.955444  10.67798       5.541306 
1 1 1 1  15 2  o 314.4494 1.682113  988.9476       7.480277  984.6177       14.96055  993.2775       14.96055  313.7609 2.384069  315.1378 2.373652  -1.376953      3.364225 
1 1 1 1  15 3  o 235.8770 1.370725  556.4648       4.572178  563.7189       9.144357  549.2107       9.144357  237.4147 1.925820  234.3393 1.951093  3.075363       2.741450 
1 1 1 1  15 4  o 199.8027 1.247590  399.4920       3.522031  419.1540       7.044063  379.8301       7.044063  204.7231 1.720388  194.8824 1.807260  9.840698       2.495180 
1 1 1 1  15 5  o 225.6957 1.275651  509.4667       4.071339  502.2288       8.142678  516.7046       8.142678  224.0923 1.816814  227.2992 1.791181  -3.206955      2.551302 
1 1 1 1  15 6  o 111.5625 1.039441  124.8867       1.631767  139.2656       3.263534  110.5078       3.263534  118.0068 1.382773  105.1181 1.552317  12.88868       2.078882 
1 1 1 1  15 7  o 357.5303 2.004040  1278.917       10.12988  1242.792       20.25976  1315.042       20.25976  352.4783 2.873902  362.5823 2.793815  -10.10406      4.008081 
1 1 1 1  15 8  o 468.7238 2.522598  2198.071       16.72157  2207.344       33.44314  2188.797       33.44314  469.7130 3.559955  467.7345 3.575013  1.978455       5.045196 
1 1 1 1  15 9  f 567.2513 3.034877  3221.350       24.33110  3352.327       48.66219  3090.372       48.66219  578.7963 4.203742  555.7064 4.378408  23.08984       6.069753 
1 1 1 1  15 10 o 286.9015 1.811824  823.3798       7.351028  831.4578       14.70206  815.3018       14.70206  288.3093 2.549702  285.4937 2.574848  2.815582       3.623648 
1 1 1 1  15 11 f 213.5047 1.429034  456.0222       4.313681  468.2363       8.627361  443.8083       8.627361  216.3650 1.993705  210.6443 2.047851  5.720734       2.858068 
1 1 1 1  15 12 o 327.8815 1.947785  1075.593       9.031263  1062.393       18.06253  1088.792       18.06253  325.8687 2.771443  329.8944 2.737623  -4.025696      3.895571 
1 1 1 1  15 13 o 184.9548 1.309715  342.2025       3.425095  334.3991       6.850189  350.0059       6.850189  182.8453 1.873220  187.0644 1.830971  -4.219070      2.619429 
1 1 1 1  15 14 o 260.5995 1.613503  679.4612       5.945447  693.9048       11.89089  665.0178       11.89089  263.3707 2.257444  257.8282 2.305972  5.542450       3.227005 
1 1 1 1  15 15 o 128.4910 1.226999  165.1477       2.229543  166.7957       4.459085  163.4998       4.459085  129.1323 1.726558  127.8497 1.743877  1.282516       2.453999 
1 1 1 1  15 16 o 193.9736 1.366401  376.4050       3.748217  373.2707       7.496434  379.5392       7.496434  193.1657 1.940415  194.7816 1.924318  -1.615845      2.732803 
1 1 1 1  15 17 o 182.5592 1.282839  333.3974       3.312002  333.9467       6.624004  332.8481       6.624004  182.7097 1.812713  182.4088 1.815703  0.3008881      2.565679 
1 1 1 1  15 18 o 120.6354 1.336720  145.6958       2.278011  137.8439       4.556022  153.5476       4.556022  117.3810 1.940699  123.8898 1.838740  -6.508766      2.673439 
1 1 1 1  15 19 o 56.36800 2.392339  31.82754       1.906421  32.79690       3.812841  30.85816       3.812841  57.22786 3.331281  55.50814 3.434489  1.719715       4.784678 
1 1 1 1  15 20 o 111.1475 1.533613  123.7396       2.407260  116.1947       4.814519  131.2845       4.814519  107.7534 2.234046  114.5416 2.101647  -6.788185      3.067227 
1 1 1 1  15 21 o 132.6462 1.567467  176.0854       2.940411  175.9723       5.880823  176.1985       5.880823  132.6035 2.217446  132.6888 2.216021  -0.8526611E-01 3.134935 
1 1 1 1  15 22 o 234.8776 1.686047  552.8135       5.590013  513.8288       11.18003  591.7982       11.18003  226.5786 2.467141  243.1765 2.298747  -16.59789      3.372094 
1 1 1 1  15 23 o 264.1001 1.747661  698.2831       6.527067  706.5065       13.05413  690.0597       13.05413  265.6570 2.456953  262.5432 2.486093  3.113739       3.495322 
1 1 1 1  15 24 o 127.4275 1.769618  162.7889       3.182753  174.5506       6.365506  151.0273       6.365506  132.0425 2.410400  122.8125 2.591556  9.230072       3.539235 
1 1 1 1  15 25 o 118.7965 2.038704  141.3659       3.425095  141.4952       6.850189  141.2367       6.850189  118.8509 2.881842  118.7421 2.884482  0.1087952      4.077407 
1 1 1 1  15 26 o 88.69484 3.131058  79.24570       3.909778  70.63451       7.819556  87.85690       7.819556  83.84044 4.663356  93.54923 4.179380  -9.708794      6.262117 
1 1 1 1  15 27 o 160.8492 2.117357  259.4186       4.814519  267.9005       9.629039  250.9366       9.629039  163.4858 2.944916  158.2126 3.043070  5.273239       4.234714 
1 1 1 1  15 28 o 162.7350 2.246564  265.6549       5.169954  262.1813       10.33991  269.1284       10.33991  161.6677 3.197889  163.8022 3.156217  -2.134491      4.493128 
1 1 1 1  15 29 o 41.86951 7.938829  18.99958       4.798364  18.77340       9.596727  19.22577       9.596727  41.62856 11.25637  42.11045 11.19795  -0.4818840     15.87766 
1 1 1 1  15 30 o 100.1212 3.921205  101.8804       5.525389  90.50651       11.05078  113.2543       11.05078  94.44114 5.850616  105.8013 5.222422  -11.36012      7.842411 
1 1 1 1  15 31 o 138.5821 3.134543  194.4226       6.123165  212.3559       12.24633  176.4893       12.24633  145.0524 4.221347  132.1119 4.634833  12.94054       6.269087 
1 1 1 1  15 32 o 112.6436 4.078385  129.5720       6.494755  125.7591       12.98951  133.3848       12.98951  110.9512 5.853705  114.3360 5.680409  -3.384857      8.156771 
1 1 1 1  15 33 o 110.4443 4.573347  125.5653       7.140999  129.0550       14.28200  122.0755       14.28200  112.0241 6.374520  108.8644 6.559535  3.159706       9.146693 
1 1 1 1  15 34 f 92.09141 8.315645  89.76333       15.31599  89.76333       15.31599  ?              ?         92.09141 8.315645  ?        ?         ?              ?        
1 1 1 1  15 35 o 117.3612 7.626444  145.3403       17.90097  145.3403       17.90097  ?              ?         117.3612 7.626444  ?        ?         ?              ?        
1 1 1 1  15 36 o 68.35822 14.39634  58.32355       19.06421  58.32355       19.06421  ?              ?         68.35822 14.39634  ?        ?         ?              ?        
1 1 1 1  16 0  o 395.2460 4.006781  1563.136       31.66597  1563.136       31.66597  1563.136       31.66597  395.2460 4.006781  395.2460 4.006781  0.000000       0.000000 
1 1 1 1  16 1  o 410.3918 2.125191  1685.421       12.32711  1751.451       24.65422  1619.391       24.65422  418.4365 2.945993  402.3470 3.063801  16.08951       4.250382 
1 1 1 1  16 2  o 219.9718 1.262032  483.9400       3.925934  487.6236       7.851868  480.2564       7.851868  220.8091 1.777977  219.1345 1.791564  1.674561       2.524065 
1 1 1 1  16 3  o 473.7484 2.411909  2245.650       16.15611  2193.773       32.31221  2297.528       32.31221  468.2732 3.450145  479.2236 3.371309  -10.95041      4.823819 
1 1 1 1  16 4  o 610.5405 3.029879  3730.558       26.15674  3652.637       52.31347  3808.479       52.31347  604.1592 4.329445  616.9218 4.239879  -12.76263      6.059758 
1 1 1 1  16 5  o 625.9358 3.133839  3920.910       27.74004  3957.826       55.48007  3883.993       55.48007  628.8848 4.410989  622.9869 4.452748  5.897888       6.267678 
1 1 1 1  16 6  o 299.7830 1.661613  898.9258       7.044063  910.8490       14.08813  887.0026       14.08813  301.7716 2.334236  297.7943 2.365412  3.977295       3.323226 
1 1 1 1  16 7  o 357.7884 2.114373  1280.840       10.69534  1316.755       21.39068  1244.925       21.39068  362.8074 2.947939  352.7693 3.031823  10.03809       4.228746 
1 1 1 1  16 8  o 143.0018 1.273938  204.9241       2.568821  222.9866       5.137642  186.8615       5.137642  149.3173 1.720377  136.6863 1.879355  12.63098       2.547876 
1 1 1 1  16 9  o 95.46240 1.425021  91.70206       1.906421  105.8871       3.812841  77.51700       3.812841  102.8921 1.852836  88.03275 2.165581  14.85931       2.850043 
1 1 1 1  16 10 o 135.1982 1.167703  182.9841       2.229543  171.8687       4.459085  194.0995       4.459085  131.0874 1.700806  139.3090 1.600430  -8.221558      2.335406 
1 1 1 1  16 11 o 239.4592 1.622251  573.6388       5.493076  583.5909       10.98615  563.6866       10.98615  241.5373 2.274215  237.3812 2.314032  4.156097       3.244503 
1 1 1 1  16 12 o 226.3842 1.478833  512.7141       4.733739  523.7810       9.467479  501.6471       9.467479  228.8285 2.068685  223.9399 2.113844  4.888580       2.957667 
1 1 1 1  16 13 o 102.9651 1.298154  106.0487       1.890265  105.2732       3.780529  106.8242       3.780529  102.5885 1.842569  103.3417 1.829140  -0.7531662     2.596308 
1 1 1 1  16 14 f 163.5233 1.236702  267.4967       2.859631  262.8275       5.719262  272.1658       5.719262  162.0956 1.764163  164.9509 1.733625  -2.855301      2.473404 
1 1 1 1  16 15 o 169.6017 1.293361  287.7564       3.101973  284.0567       6.203945  291.4562       6.203945  168.5110 1.840813  170.6925 1.817287  -2.181427      2.586721 
1 1 1 1  16 16 o 292.6320 1.792939  857.2914       7.415653  891.0417       14.83131  823.5414       14.83131  298.3987 2.485149  286.8654 2.585064  11.53329       3.585878 
1 1 1 1  16 17 o 177.4952 1.403112  315.1895       3.522031  314.5271       7.044063  315.8519       7.044063  177.3086 1.986385  177.6818 1.982213  -0.3731842     2.806224 
1 1 1 1  16 18 o 247.0924 1.637391  611.1531       5.719262  631.8330       11.43852  590.4734       11.43852  251.2770 2.276078  242.9078 2.354499  8.369247       3.274782 
1 1 1 1  16 19 o 141.4820 1.510069  200.3196       3.021192  197.3953       6.042384  203.2438       6.042384  140.4486 2.151102  142.5155 2.119905  -2.066879      3.020138 
1 1 1 1  16 20 o 72.73766 2.012268  53.00819       2.067982  55.67395       4.135963  50.34243       4.135963  74.57011 2.773205  70.90521 2.916544  3.664894       4.024537 
1 1 1 1  16 21 o 275.2286 1.876368  758.3353       7.302560  744.8934       14.60512  771.7773       14.60512  272.7867 2.677023  277.6705 2.629937  -4.883881      3.752735 
1 1 1 1  16 22 o 243.4423 1.638477  593.3815       5.638482  573.1864       11.27696  613.5767       11.27696  239.2944 2.356295  247.5901 2.277345  -8.295670      3.276954 
1 1 1 1  16 23 o 107.1262 2.053884  115.5808       3.085816  132.6740       6.171633  98.48763       6.171633  115.1042 2.680889  99.14813 3.112330  15.95610       4.107768 
1 1 1 1  16 24 o 135.2542 2.010521  183.2587       3.845154  186.7969       7.690307  179.7205       7.690307  136.5622 2.815679  133.9463 2.870668  2.615952       4.021042 
1 1 1 1  16 25 o 179.8763 1.918162  324.0916       4.879144  328.5183       9.758288  319.6647       9.758288  181.1068 2.694071  178.6458 2.731184  2.461014       3.836324 
1 1 1 1  16 26 o 55.69022 4.789088  31.42363       3.764373  33.66933       7.528745  29.17793       7.528745  57.70646 6.523313  53.67398 7.013404  4.032482       9.578176 
1 1 1 1  16 27 o 139.0501 2.366184  193.9864       4.652959  195.1335       9.305918  192.8393       9.305918  139.4626 3.336349  138.6377 3.356201  0.8249359      4.732368 
1 1 1 1  16 28 o 200.0699 1.947174  401.3339       5.509233  398.1511       11.01847  404.5166       11.01847  199.2745 2.764646  200.8653 2.742750  -1.590836      3.894347 
1 1 1 1  16 29 o 48.31596 7.790123  25.52665       5.250735  31.53672       10.50147  19.51658       10.50147  54.29144 10.04935  42.34049 11.90608  11.95095       15.58025 
1 1 1 1  16 30 o 109.9289 3.587837  122.4471       5.573857  117.2287       11.14771  127.6656       11.14771  107.5553 5.182316  112.3024 4.963256  -4.747093      7.175674 
1 1 1 1  16 31 o 24.57735 11.15397  -5.105330      11.85858  -5.105330      11.85858  ?              ?         24.57735 11.15397  ?        ?         ?              ?        
1 1 1 1  16 32 o 54.51477 12.14050  33.63702       12.89257  33.63702       12.89257  ?              ?         54.51477 12.14050  ?        ?         ?              ?        
1 1 1 1  16 33 o 83.69653 8.609226  74.15652       14.41125  74.15652       14.41125  ?              ?         83.69653 8.609226  ?        ?         ?              ?        
1 1 1 1  16 34 o 50.76169 14.65260  31.76291       15.70374  31.76291       15.70374  ?              ?         50.76169 14.65260  ?        ?         ?              ?        
1 1 1 1  16 35 o 38.76425 15.59001  15.28368       18.51490  15.28368       18.51490  ?              ?         38.76425 15.59001  ?        ?         ?              ?        
1 1 1 1  16 36 o 27.83504 13.19047  -12.79564      19.74276  -12.79564      19.74276  ?              ?         27.83504 13.19047  ?        ?         ?              ?        
1 1 1 1  17 0  o 520.7120 5.785027  2714.194       60.22996  2714.194       60.22996  2714.194       60.22996  520.7120 5.785027  520.7120 5.785027  -0.000000      0.000000 
1 1 1 1  17 1  o 294.2483 1.727864  866.0804       7.189467  852.2023       14.37893  879.9585       14.37893  291.8901 2.463073  296.6065 2.423907  -4.716461      3.455728 
1 1 1 1  17 2  o 229.7771 1.442483  528.2239       4.685271  509.8221       9.370542  546.6257       9.370542  225.7729 2.075214  233.7814 2.004125  -8.008545      2.884966 
1 1 1 1  17 3  o 199.4165 1.346430  397.7633       3.796685  390.4285       7.593370  405.0982       7.593370  197.5775 1.921619  201.2556 1.886499  -3.678162      2.692860 
1 1 1 1  17 4  o 272.1953 1.612157  741.2260       6.203945  762.5682       12.40789  719.8838       12.40789  276.1157 2.246864  268.2749 2.312533  7.840790       3.224315 
1 1 1 1  17 5  o 314.0622 1.855261  986.7181       8.239614  999.8369       16.47923  973.5993       16.47923  316.1507 2.606230  311.9736 2.641126  4.177124       3.710523 
1 1 1 1  17 6  o 171.3164 1.194158  293.6211       2.891943  303.5410       5.783886  283.7012       5.783886  174.2116 1.660018  168.4212 1.717089  5.790359       2.388316 
1 1 1 1  17 7  o 324.9151 1.930616  1056.270       8.869703  1078.420       17.73941  1034.120       17.73941  328.3237 2.701512  321.5065 2.758794  6.817200       3.861232 
1 1 1 1  17 8  f 86.04149 1.239621  74.23731       1.502518  81.78221       3.005036  66.69241       3.005036  90.42595 1.661601  81.65704 1.840035  8.768913       2.479243 
1 1 1 1  17 9  o 114.8921 1.323383  132.0923       2.148762  126.4054       4.297524  137.7793       4.297524  112.4171 1.911419  117.3670 1.830807  -4.949821      2.646767 
1 1 1 1  17 10 o 381.0226 2.350646  1452.902       12.66639  1454.631       25.33278  1451.174       25.33278  381.2495 3.322336  380.7958 3.326294  0.4537048      4.701293 
1 1 1 1  17 11 o 134.9811 1.337299  182.2570       2.552665  180.1083       5.105330  184.4058       5.105330  134.1851 1.902346  135.7770 1.880042  -1.591904      2.674598 
1 1 1 1  17 12 o 219.2545 1.542992  481.0804       4.782208  464.2942       9.564416  497.8666       9.564416  215.4265 2.219879  223.0825 2.143695  -7.656021      3.085983 
1 1 1 1  17 13 o 224.8136 1.418132  505.7023       4.507554  492.3735       9.015107  519.0311       9.015107  221.8492 2.031810  227.7780 1.978924  -5.928818      2.836264 
1 1 1 1  17 14 o 111.9308 1.204355  125.3229       1.906421  125.5006       3.812841  125.1452       3.812841  112.0102 1.702006  111.8514 1.704422  0.1587753      2.408709 
1 1 1 1  17 15 o 234.2288 1.516864  548.9361       5.024549  551.8604       10.04910  546.0118       10.04910  234.8530 2.139445  233.6045 2.150878  1.248444       3.033727 
1 1 1 1  17 16 f 143.1362 1.213214  204.9564       2.455728  207.3152       4.911457  202.5976       4.911457  143.9601 1.705839  142.3122 1.725592  1.647934       2.426429 
1 1 1 1  17 17 o 207.8866 1.529862  432.8544       4.491398  459.3504       8.982796  406.3584       8.982796  214.2593 2.096244  201.5139 2.228828  12.74542       3.059724 
1 1 1 1  17 18 o 186.4938 1.488767  348.0672       3.925934  341.2169       7.851868  354.9174       7.851868  184.6572 2.126066  188.3304 2.084599  -3.673141      2.977534 
1 1 1 1  17 19 o 92.40824 1.844598  85.56274       2.407260  90.76501       4.814519  80.36047       4.814519  95.22307 2.528022  89.59341 2.686872  5.629654       3.689197 
1 1 1 1  17 20 o 142.6774 1.538125  203.7770       3.101973  211.3219       6.203945  196.2321       6.203945  145.3214 2.134560  140.0333 2.215168  5.288086       3.076250 
1 1 1 1  17 21 o 228.5029 1.620260  522.7147       5.234579  536.2535       10.46916  509.1759       10.46916  231.4654 2.261496  225.5404 2.320905  5.924988       3.240519 
1 1 1 1  17 22 o 258.6718 1.731479  669.9453       6.333194  657.2628       12.66639  682.6279       12.66639  256.2204 2.471776  261.1233 2.425365  -4.902954      3.462957 
1 1 1 1  17 23 o 171.6651 1.677400  295.0752       4.071339  302.2484       8.142678  287.9018       8.142678  173.7545 2.343156  169.5758 2.400896  4.178680       3.354800 
1 1 1 1  17 24 o 300.9654 1.939669  907.2786       8.255772  904.3865       16.51154  910.1704       16.51154  300.4850 2.747482  301.4459 2.738724  -0.9609070     3.879339 
1 1 1 1  17 25 o 189.3385 1.829366  359.2472       4.895300  344.5128       9.790600  373.9816       9.790600  185.4475 2.639724  193.2295 2.533413  -7.782013      3.658732 
1 1 1 1  17 26 o 89.33556 3.433565  80.44125       4.329836  74.80278       8.659673  86.07973       8.659673  86.17976 5.024191  92.49135 4.681342  -6.311584      6.867129 
1 1 1 1  17 27 o 80.37381 4.326711  65.85229       4.862988  77.03231       9.725976  54.67226       9.725976  87.32883 5.568594  73.41879 6.623629  13.91004       8.653421 
1 1 1 1  17 28 o 140.6543 2.684243  199.5279       5.315359  177.8464       10.63072  221.2094       10.63072  132.9469 3.998108  148.3616 3.582705  -15.41475      5.368486 
1 1 1 1  17 29 o 81.84476 4.557631  68.37265       5.266891  64.01050       10.53378  72.73479       10.53378  79.17986 6.651806  84.50965 6.232295  -5.329788      9.115263 
1 1 1 1  17 30 o 126.4303 3.390021  161.8680       6.058540  156.2619       12.11708  167.4742       12.11708  124.2132 4.877535  128.6474 4.709417  -4.434196      6.780041 
1 1 1 1  17 31 f 46.27015 13.16286  24.49266       12.76332  24.49266       12.76332  ?              ?         46.27015 13.16286  ?        ?         ?              ?        
1 1 1 1  17 32 o 39.35022 14.11291  16.57616       14.15275  16.57616       14.15275  ?              ?         39.35022 14.11291  ?        ?         ?              ?        
1 1 1 1  17 33 o 55.00291 14.52739  36.99749       16.22073  36.99749       16.22073  ?              ?         55.00291 14.52739  ?        ?         ?              ?        
1 1 1 1  17 34 o 89.24209 9.938924  87.40454       17.73941  87.40454       17.73941  ?              ?         89.24209 9.938924  ?        ?         ?              ?        
1 1 1 1  17 35 o 29.53171 13.51563  -3.812841      18.09484  -3.812841      18.09484  ?              ?         29.53171 13.51563  ?        ?         ?              ?        
1 1 1 1  18 0  o 216.1266 2.856682  467.4608       12.34327  467.4608       12.34327  467.4608       12.34327  216.1266 2.856682  216.1266 2.856682  -0.000000      0.000000 
1 1 1 1  18 1  o 153.1688 1.186686  234.7482       2.568821  244.6035       5.137642  224.8930       5.137642  156.3859 1.642617  149.9517 1.713099  6.434235       2.373373 
1 1 1 1  18 2  o 247.9622 1.497342  615.0145       5.250735  616.7109       10.50147  613.3181       10.50147  248.3043 2.114637  247.6201 2.120480  0.6841431      2.994683 
1 1 1 1  18 3  o 198.0839 1.385106  392.6418       3.877466  409.4604       7.754931  375.8233       7.754931  202.3292 1.916414  193.8386 2.000358  8.490601       2.770212 
1 1 1 1  18 4  o 121.5221 1.091053  147.7476       1.874108  153.1922       3.748217  142.3030       3.748217  123.7623 1.514281  119.2819 1.571159  4.480339       2.182106 
1 1 1 1  18 5  o 134.4016 1.208812  180.8515       2.294167  169.4129       4.588334  192.2900       4.588334  130.1463 1.762761  138.6570 1.654563  -8.510712      2.417624 
1 1 1 1  18 6  o 274.6939 1.680413  754.9103       6.527067  740.2082       13.05413  769.6124       13.05413  272.0178 2.399500  277.3700 2.353199  -5.352173      3.360825 
1 1 1 1  18 7  o 342.0150 1.996655  1171.366       9.645196  1239.464       19.29039  1103.268       19.29039  351.9704 2.740343  332.0596 2.904659  19.91083       3.993310 
1 1 1 1  18 8  o 64.77346 1.675515  41.97356       1.534830  41.97356       3.069660  41.97356       3.069660  64.77346 2.369535  64.77346 2.369535  0.000000       3.351029 
1 1 1 1  18 9  o 195.8798 1.376633  383.8530       3.812841  392.0441       7.625682  375.6618       7.625682  197.9706 1.925963  193.7889 1.967523  4.181702       2.753267 
1 1 1 1  18 10 o 223.1271 1.607901  498.1413       5.073017  507.7218       10.14603  488.5607       10.14603  225.2740 2.251932  220.9803 2.295688  4.293777       3.215802 
1 1 1 1  18 11 o 260.1953 1.747881  677.5386       6.430130  694.8418       12.86026  660.2355       12.86026  263.5203 2.440089  256.8702 2.503260  6.650024       3.495762 
1 1 1 1  18 12 o 245.6696 1.716334  603.9960       5.961604  619.3282       11.92321  588.6639       11.92321  248.7901 2.396239  242.5491 2.457896  6.240952       3.432668 
1 1 1 1  18 13 o 150.0900 1.370305  225.3938       2.908099  220.5632       5.816198  230.2245       5.816198  148.4808 1.958570  151.6993 1.917016  -3.218521      2.740610 
1 1 1 1  18 14 o 62.53332 1.771161  39.38859       1.550986  33.05539       3.101973  45.72178       3.101973  57.46946 2.698801  67.59718 2.294454  -10.12772      3.542322 
1 1 1 1  18 15 o 149.2429 1.370659  222.8896       2.891943  216.1687       5.783886  229.6106       5.783886  146.9912 1.967425  151.4946 1.908942  -4.503342      2.741318 
1 1 1 1  18 16 o 88.35674 1.623807  78.37328       2.019513  87.11373       4.039027  69.63282       4.039027  93.30286 2.164471  83.41063 2.421170  9.892227       3.247615 
1 1 1 1  18 17 o 152.0457 1.454031  231.7432       3.118129  212.1620       6.236257  251.3244       6.236257  145.6065 2.141477  158.4850 1.967460  -12.87849      2.908062 
1 1 1 1  18 18 o 179.9649 1.455575  324.3661       3.699748  343.4465       7.399497  305.2858       7.399497  185.2660 1.996992  174.6638 2.118212  10.60226       2.911151 
1 1 1 1  18 19 o 55.37441 2.884630  30.85816       2.245699  27.01301       4.491398  34.70332       4.491398  51.90245 4.326769  58.84637 3.816206  -6.943920      5.769260 
1 1 1 1  18 20 o 176.3546 1.503212  311.3120       3.748217  303.7025       7.496434  318.9215       7.496434  174.1972 2.151709  178.5121 2.099699  -4.314896      3.006425 
1 1 1 1  18 21 o 168.2928 1.609201  283.5559       3.828998  276.3340       7.657995  290.7776       7.657995  166.1473 2.304581  170.4384 2.246557  -4.291183      3.218402 
1 1 1 1  18 22 o 143.4680 1.791637  206.1034       3.635124  205.6349       7.270248  206.5720       7.270248  143.3047 2.536639  143.6313 2.530872  -0.3265686     3.583274 
1 1 1 1  18 23 o 190.6458 1.666683  364.0132       4.491398  350.8460       8.982796  377.1805       8.982796  187.1924 2.399348  194.0991 2.313972  -6.906647      3.333367 
1 1 1 1  18 24 f 264.2275 1.673289  699.1555       6.252413  706.1188       12.50483  692.1923       12.50483  265.5452 2.354558  262.9098 2.378159  2.635345       3.346578 
1 1 1 1  18 25 o 39.34912 6.078938  16.52770       3.554343  6.430130       7.108687  26.62527       7.108687  27.44339 9.986219  51.25485 6.934649  -23.81146      12.15788 
1 1 1 1  18 26 o 164.8973 2.170870  272.9251       5.056861  258.1423       10.11372  287.7080       10.11372  160.4149 3.152364  169.3798 2.985517  -8.964874      4.341741 
1 1 1 1  18 27 o 163.2637 2.316988  267.7228       5.347671  259.2732       10.69534  276.1725       10.69534  160.6759 3.328234  165.8514 3.224375  -5.175476      4.633976 
1 1 1 1  18 28 o 89.54877 4.087070  81.47524       5.169954  85.91817       10.33991  77.03231       10.33991  92.02950 5.617714  87.06803 5.937833  4.961464       8.174141 
1 1 1 1  18 29 o 71.32426 5.574201  52.53966       5.622325  51.99035       11.24465  53.08897       11.24465  70.93919 7.925555  71.70934 7.840436  -0.7701492     11.14840 
1 1 1 1  18 30 o 75.27353 5.728981  59.05057       6.090852  62.36257       12.18170  55.73857       12.18170  77.47350 7.861852  73.07355 8.335236  4.399956       11.45796 
1 1 1 1  18 31 o 44.10257 13.41964  22.42468       12.89257  22.42468       12.89257  ?              ?         44.10257 13.41964  ?        ?         ?              ?        
1 1 1 1  18 32 o 41.10705 14.27556  19.41964       14.37893  19.41964       14.37893  ?              ?         41.10705 14.27556  ?        ?         ?              ?        
1 1 1 1  18 33 o 81.43037 9.979719  72.50861       16.25304  72.50861       16.25304  ?              ?         81.43037 9.979719  ?        ?         ?              ?        
1 1 1 1  18 34 o 27.39229 12.84536  -10.56609      17.83634  -10.56609      17.83634  ?              ?         27.39229 12.84536  ?        ?         ?              ?        
1 1 1 1  18 35 o 85.01115 11.61187  84.52876       19.74276  84.52876       19.74276  ?              ?         85.01115 11.61187  ?        ?         ?              ?        
1 1 1 1  19 0  o 59.83382 3.535897  36.18968       4.200588  36.18968       4.200588  36.18968       4.200588  59.83382 3.535897  59.83382 3.535897  -0.000000      0.000000 
1 1 1 1  19 1  o 309.3851 1.875798  957.6532       8.207302  958.0248       16.41460  957.2816       16.41460  309.4452 2.652263  309.3251 2.653293  0.1200867      3.751595 
1 1 1 1  19 2  o 439.9533 2.594100  1937.424       16.13995  1949.267       32.27990  1925.582       32.27990  441.2992 3.657372  438.6074 3.679817  2.691772       5.188200 
1 1 1 1  19 3  o 249.8206 1.584906  625.0313       5.590013  666.9241       11.18003  583.1385       11.18003  258.2052 2.164950  241.4361 2.315318  16.76917       3.169811 
1 1 1 1  19 4  o 297.9595 1.793133  889.0867       7.544902  833.8167       15.08980  944.3568       15.08980  288.6848 2.613543  307.2343 2.455748  -18.54953      3.586267 
1 1 1 1  19 5  o 318.2994 1.959650  1013.763       8.821234  1013.279       17.64247  1014.248       17.64247  318.2233 2.772027  318.3755 2.770701  -0.1522522     3.919300 
1 1 1 1  19 6  o 130.3161 1.218879  169.8976       2.245699  165.2447       4.491398  174.5506       4.491398  128.5309 1.747206  132.1014 1.699981  -3.570511      2.437758 
1 1 1 1  19 7  o 202.7484 1.363639  411.2214       3.909778  415.7289       7.819556  406.7138       7.819556  203.8600 1.917874  201.6367 1.939021  2.223221       2.727278 
1 1 1 1  19 8  o 167.7575 1.220310  281.7140       2.891943  266.4788       5.783886  296.9492       5.783886  163.2167 1.771843  172.2984 1.678451  -9.081680      2.440619 
1 1 1 1  19 9  o 116.0420 1.260263  134.7096       2.067982  132.4801       4.135963  136.9392       4.135963  115.0813 1.796974  117.0026 1.767466  -1.921318      2.520526 
1 1 1 1  19 10 o 166.3254 1.291285  276.7379       3.037348  277.4973       6.074697  275.9786       6.074697  166.5537 1.823645  166.0972 1.828657  0.4565277      2.582570 
1 1 1 1  19 11 o 23.53642 3.972079  5.654637       1.421737  2.552665       2.843475  8.756610       2.843475  17.52105 6.321702  29.55180 4.811001  -12.03075      7.944159 
1 1 1 1  19 12 o 73.96983 2.090951  55.69010       2.132606  41.48888       4.265213  69.89132       4.265213  64.37050 3.313018  83.56917 2.551905  -19.19867      4.181902 
1 1 1 1  19 13 o 193.2193 1.531922  373.6423       4.184432  385.5493       8.368864  361.7352       8.368864  196.3005 2.131646  190.1381 2.200733  6.162445       3.063844 
1 1 1 1  19 14 o 155.8159 1.423921  243.1009       3.134285  229.9983       6.268569  256.2036       6.268569  151.6114 2.067314  160.0204 1.958678  -8.409012      2.847842 
1 1 1 1  19 15 o 97.83587 1.740710  95.83804       2.407260  99.32774       4.814519  92.34830       4.814519  99.61932 2.416459  96.05241 2.506194  3.566910       3.481419 
1 1 1 1  19 16 o 74.99992 1.965075  56.32019       2.084138  55.57700       4.168275  57.06337       4.168275  74.50446 2.797333  75.49537 2.760617  -0.9909058     3.930150 
1 1 1 1  19 17 o 100.5679 1.726815  101.2342       2.455728  102.8175       4.911457  99.65086       4.911457  101.3551 2.422896  99.78071 2.461125  1.574364       3.453631 
1 1 1 1  19 18 o 227.2363 1.534744  517.0601       4.927613  491.7273       9.855226  542.3928       9.855226  221.6622 2.223028  232.8104 2.116577  -11.14821      3.069487 
1 1 1 1  19 19 o 244.6145 1.560006  598.9392       5.396140  608.3420       10.79228  589.5363       10.79228  246.5365 2.188780  242.6925 2.223447  3.843933       3.120012 
1 1 1 1  19 20 o 105.8829 1.770639  112.3011       2.649601  107.5674       5.299203  117.0348       5.299203  103.6476 2.556356  108.1183 2.450650  -4.470741      3.541277 
1 1 1 1  19 21 o 219.2225 1.657338  481.1611       5.137642  489.3685       10.27528  472.9539       10.27528  221.0944 2.323732  217.3506 2.363758  3.743820       3.314677 
1 1 1 1  19 22 o 231.8347 1.542777  538.1276       5.056861  552.4418       10.11372  523.8132       10.11372  234.9219 2.152571  228.7476 2.210673  6.174362       3.085553 
1 1 1 1  19 23 o 201.8780 1.578993  408.0871       4.507554  401.4470       9.015107  414.7273       9.015107  200.2334 2.251150  203.5226 2.214769  -3.289200      3.157986 
1 1 1 1  19 24 o 21.10983 6.220901  -0.7108687     3.328158  4.685271       6.656316  -6.107008      6.656316  25.16577 9.564352  17.05388 7.957488  8.111893       12.44180 
1 1 1 1  19 25 o 89.11438 3.225961  80.06966       4.055182  86.62905       8.110365  73.51028       8.110365  92.79470 4.370059  85.43407 4.746564  7.360634       6.451921 
1 1 1 1  19 26 o 143.5865 2.518176  207.3960       5.105330  193.9702       10.21066  220.8217       10.21066  138.9113 3.675244  148.2616 3.443461  -9.350266      5.036352 
1 1 1 1  19 27 o 167.8358 2.355894  283.1519       5.590013  291.4885       11.18003  274.8154       11.18003  170.3194 3.282077  165.3523 3.380668  4.967087       4.711788 
1 1 1 1  19 28 o 89.23083 4.492085  81.42678       5.654637  74.96433       11.30927  87.88922       11.30927  85.60963 6.605141  92.85202 6.089946  -7.242386      8.984171 
1 1 1 1  19 29 o 26.79436 11.53103  0.8078053      11.18003  0.8078053      11.18003  ?              ?         26.79436 11.53103  ?        ?         ?              ?        
1 1 1 1  19 30 o 85.16170 5.211479  75.51364       6.236257  66.01385       12.47251  85.01344       12.47251  79.58420 7.836050  90.73920 6.872726  -11.15501      10.42296 
1 1 1 1  19 31 o 33.49928 13.48252  8.853546       13.86194  8.853546       13.86194  ?              ?         33.49928 13.48252  ?        ?         ?              ?        
1 1 1 1  19 32 o 112.6785 4.911194  132.5447       7.819556  126.5669       15.63911  138.5225       15.63911  110.0259 7.107012  115.3311 6.780094  -5.305145      9.822388 
1 1 1 1  19 33 o 46.25970 15.68946  27.30382       17.31935  27.30382       17.31935  ?              ?         46.25970 15.68946  ?        ?         ?              ?        
1 1 1 1  19 34 o 33.53875 14.28918  8.045741       16.86698  8.045741       16.86698  ?              ?         33.53875 14.28918  ?        ?         ?              ?        
1 1 1 1  19 35 o 29.06983 13.45519  -4.135963      18.54721  -4.135963      18.54721  ?              ?         29.06983 13.45519  ?        ?         ?              ?        
1 1 1 1  20 0  o 74.08447 3.218825  55.22157       4.749896  55.22157       4.749896  55.22157       4.749896  74.08447 3.218825  74.08447 3.218825  -0.000000      0.000000 
1 1 1 1  20 1  o 290.3568 1.896490  843.6557       7.787243  835.9169       15.57449  851.3945       15.57449  289.0242 2.694323  291.6894 2.669704  -2.665253      3.792980 
1 1 1 1  20 2  o 384.3364 2.375028  1478.752       12.90873  1491.273       25.81746  1466.231       25.81746  385.9653 3.344531  382.7075 3.373002  3.257843       4.750056 
1 1 1 1  20 3  o 144.7783 1.231286  209.7063       2.520353  204.1163       5.040706  215.2963       5.040706  142.8477 1.764363  146.7088 1.717929  -3.861069      2.462571 
1 1 1 1  20 4  o 232.6402 1.537250  541.5204       5.056861  530.8573       10.11372  552.1835       10.11372  230.3484 2.195309  234.9320 2.152479  -4.583511      3.074500 
1 1 1 1  20 5  o 240.0239 1.565911  576.4014       5.315359  573.5741       10.63072  579.2287       10.63072  239.4349 2.219960  240.6129 2.209092  -1.177963      3.131822 
1 1 1 1  20 6  o 133.5970 1.215153  178.6219       2.294167  170.7377       4.588334  186.5061       4.588334  130.6463 1.756014  136.5478 1.680121  -5.901459      2.430307 
1 1 1 1  20 7  o 272.3387 1.695322  742.3084       6.527067  765.4440       13.05413  719.1729       13.05413  276.5862 2.359867  268.0911 2.434645  8.495117       3.390644 
1 1 1 1  20 8  o 112.1595 1.305417  125.9530       2.067982  118.6181       4.135963  133.2879       4.135963  108.8897 1.899153  115.4294 1.791556  -6.539673      2.610834 
1 1 1 1  20 9  o 79.97441 1.558738  64.04280       1.761016  67.50021       3.522031  60.58540       3.522031  82.13599 2.144025  77.81284 2.263143  4.323143       3.117476 
1 1 1 1  20 10 o 292.3293 1.840667  855.2397       7.609527  859.9896       15.21905  850.4899       15.21905  293.1418 2.595852  291.5169 2.610320  1.624847       3.681334 
1 1 1 1  20 11 o 48.90694 2.225224  23.99182       1.534830  21.93999       3.069660  26.04365       3.069660  46.80925 3.278903  51.00462 3.009198  -4.195366      4.450448 
1 1 1 1  20 12 o 141.7343 1.263693  201.6444       2.520353  224.8284       5.040706  178.4604       5.040706  149.9130 1.681210  133.5556 1.887118  16.35738       2.527387 
1 1 1 1  20 13 o 62.00005 2.194445  38.51616       1.922577  36.73899       3.845154  40.29333       3.845154  60.56684 3.174306  63.43325 3.030866  -2.866405      4.388891 
1 1 1 1  20 14 o 16.82640 4.845963  0.4846832      1.906421  2.811163       3.812841  -1.841796      3.812841  19.39128 7.272671  14.26151 6.406379  5.129762       9.691926 
1 1 1 1  20 15 o 133.7897 1.511788  179.1551       2.859631  174.3244       5.719262  183.9858       5.719262  131.9844 2.166643  135.5950 2.108950  -3.610641      3.023576 
1 1 1 1  20 16 o 130.9236 1.500930  171.5294       2.778851  173.7751       5.557701  169.2837       5.557701  131.7812 2.108685  130.0659 2.136494  1.715271       3.001860 
1 1 1 1  20 17 o 176.5006 1.356072  312.2329       3.376626  287.0940       6.753253  337.3718       6.753253  169.3791 1.993532  183.6220 1.838900  -14.24295      2.712144 
1 1 1 1  20 18 o 248.9818 1.684723  620.7823       5.929292  642.9485       11.85858  598.6161       11.85858  253.4331 2.339588  244.5304 2.424767  8.902740       3.369446 
1 1 1 1  20 19 o 51.02064 3.744450  26.51217       2.649601  32.44146       5.299203  20.58288       5.299203  56.83132 4.662221  45.20995 5.860660  11.62136       7.488901 
1 1 1 1  20 20 o 89.46701 2.260328  80.21507       2.859631  81.45909       5.719262  78.97105       5.719262  90.16225 3.171650  88.77177 3.221329  1.390480       4.520655 
1 1 1 1  20 21 o 155.4922 1.807388  242.1316       3.974402  243.1817       7.948804  241.0814       7.948804  155.8298 2.550476  155.1545 2.561578  0.6753693      3.614776 
1 1 1 1  20 22 o 62.45119 3.997711  39.38859       3.522031  42.55518       7.044063  36.22199       7.044063  64.98644 5.419640  59.91593 5.878289  5.070515       7.995422 
1 1 1 1  20 23 o 105.2724 2.453050  111.2186       3.651280  108.6014       7.302560  113.8359       7.302560  104.0293 3.509856  106.5155 3.427932  -2.486198      4.906099 
1 1 1 1  20 24 o 143.2729 2.153887  205.9419       4.362149  213.1637       8.724298  198.7201       8.724298  145.7932 2.992011  140.7526 3.099160  5.040573       4.307775 
1 1 1 1  20 25 o 48.43573 6.222856  24.83193       4.119807  19.45195       8.239614  30.21192       8.239614  42.50587 9.872698  54.36560 7.577968  -11.85973      12.44571 
1 1 1 1  20 26 o 211.0038 1.813870  446.5548       5.412295  440.5447       10.82459  452.5648       10.82459  209.5796 2.582454  212.4279 2.547827  -2.848328      3.627739 
1 1 1 1  20 27 o 49.77053 7.460971  27.40076       5.266891  39.35628       10.53378  15.44524       10.53378  61.56992 8.554325  37.97115 12.22652  23.59877       14.92194 
1 1 1 1  20 28 o 51.65738 10.71172  29.46874       10.69534  29.46874       10.69534  ?              ?         51.65738 10.71172  ?        ?         ?              ?        
1 1 1 1  20 29 o 182.1460 2.606028  335.0777       6.704784  316.1750       13.40957  353.9803       13.40957  176.9571 3.788933  187.3348 3.579038  -10.37775      5.212056 
1 1 1 1  20 30 o 31.82899 12.79780  7.593370       12.47251  7.593370       12.47251  ?              ?         31.82899 12.79780  ?        ?         ?              ?        
1 1 1 1  20 31 o 47.70081 13.33795  27.23919       13.21570  27.23919       13.21570  ?              ?         47.70081 13.33795  ?        ?         ?              ?        
1 1 1 1  20 32 o 35.28394 14.04322  11.79396       14.83131  11.79396       14.83131  ?              ?         35.28394 14.04322  ?        ?         ?              ?        
1 1 1 1  20 33 o 81.09104 10.24064  73.93034       16.60848  73.93034       16.60848  ?              ?         81.09104 10.24064  ?        ?         ?              ?        
1 1 1 1  20 34 o 57.35125 16.24680  46.46496       19.48426  46.46496       19.48426  ?              ?         57.35125 16.24680  ?        ?         ?              ?        
1 1 1 1  21 0  o 24.07223 8.824918  7.754931       3.909778  7.754931       3.909778  7.754931       3.909778  24.07223 8.824918  24.07223 8.824918  0.000000       0.000000 
1 1 1 1  21 1  o 257.6004 1.680975  664.0320       6.123165  652.7714       12.24633  675.2929       12.24633  255.4147 2.397343  259.7861 2.357002  -4.371429      3.361951 
1 1 1 1  21 2  o 166.9190 1.444810  278.8382       3.408938  268.7730       6.817877  288.9035       6.817877  163.9040 2.079838  169.9341 2.006036  -6.030014      2.889621 
1 1 1 1  21 3  o 244.7907 1.582286  599.6177       5.476921  588.2762       10.95384  610.9594       10.95384  242.4741 2.258765  247.1073 2.216414  -4.633194      3.164571 
1 1 1 1  21 4  o 79.98833 1.487465  64.07513       1.680235  68.01721       3.360470  60.13303       3.360470  82.45248 2.037822  77.52416 2.167370  4.928322       2.974930 
1 1 1 1  21 5  o 233.8454 1.588542  547.3527       5.250735  527.1414       10.50147  567.5641       10.50147  229.5239 2.287664  238.1669 2.204645  -8.643021      3.177084 
1 1 1 1  21 6  o 147.1339 1.281177  216.5726       2.665757  214.4238       5.331515  218.7214       5.331515  146.4037 1.820827  147.8641 1.802843  -1.460419      2.562353 
1 1 1 1  21 7  o 230.0205 1.559694  529.4357       5.073017  539.1293       10.14603  519.7419       10.14603  232.1277 2.185443  227.9134 2.225853  4.214264       3.119388 
1 1 1 1  21 8  o 220.6395 1.486061  487.0905       4.636803  482.2275       9.273605  491.9534       9.273605  219.5375 2.112078  221.7415 2.091085  -2.204041      2.972122 
1 1 1 1  21 9  o 125.7878 1.280982  158.3298       2.278011  162.9828       4.556022  153.6769       4.556022  127.6373 1.784753  123.9383 1.838021  3.699059       2.561965 
1 1 1 1  21 10 o 217.0544 1.538608  471.8068       4.717583  497.7050       9.435166  445.9085       9.435166  223.0203 2.115316  211.0886 2.234883  11.93169       3.077217 
1 1 1 1  21 11 o 212.8156 1.529905  453.2273       4.604490  454.5359       9.208981  451.9186       9.208981  213.1230 2.160485  212.5081 2.166737  0.6149139      3.059811 
1 1 1 1  21 12 o 56.43465 2.530322  33.12002       1.906421  20.67982       3.812841  45.56022       3.812841  45.41287 4.197975  67.45642 2.826151  -22.04355      5.060645 
1 1 1 1  21 13 o 216.0629 1.554527  467.1862       4.749896  463.6479       9.499791  470.7243       9.499791  215.2441 2.206749  216.8817 2.190086  -1.637589      3.109054 
1 1 1 1  21 14 o 100.7494 1.667347  101.6058       2.374948  104.4654       4.749896  98.74612       4.749896  102.1686 2.324539  99.33020 2.390962  2.838356       3.334694 
1 1 1 1  21 15 o 168.6436 1.471683  284.8322       3.505875  300.6328       7.011751  269.0315       7.011751  173.3282 2.022680  163.9590 2.138264  9.369278       2.943367 
1 1 1 1  21 16 o 98.72643 2.095587  97.66367       2.924255  101.3957       5.848510  93.93162       5.848510  100.6165 2.906337  96.83633 3.019792  3.780197       4.191174 
1 1 1 1  21 17 o 166.9493 1.621824  279.0160       3.828998  276.0756       7.657995  281.9564       7.657995  166.0687 2.305671  167.8299 2.281475  -1.761246      3.243647 
1 1 1 1  21 18 o 258.9164 1.800963  671.4640       6.591691  649.0231       13.18338  693.9048       13.18338  254.5828 2.589213  263.2500 2.503966  -8.667206      3.601926 
1 1 1 1  21 19 o 126.0730 1.939316  159.2023       3.457407  156.8758       6.914814  161.5287       6.914814  125.1503 2.762604  126.9956 2.722461  -1.845345      3.878631 
1 1 1 1  21 20 o 60.69566 3.646767  37.15905       3.118129  33.41083       6.236257  40.90726       6.236257  57.60795 5.412671  63.78337 4.888623  -6.175426      7.293534 
1 1 1 1  21 21 o 84.58788 3.052313  71.91083       3.651280  71.44231       7.302560  72.37936       7.302560  84.31093 4.330732  84.86481 4.302466  -0.5538864     6.104626 
1 1 1 1  21 22 o 219.4677 1.686544  482.4698       5.234579  483.9400       10.46916  480.9996       10.46916  219.8026 2.381491  219.1327 2.388771  0.6699219      3.373089 
1 1 1 1  21 23 o 185.9944 1.713827  346.6293       4.507554  352.1062       9.015107  341.1524       9.015107  187.4667 2.404456  184.5220 2.442827  2.944656       3.427654 
1 1 1 1  21 24 f 69.60284 4.096408  49.14688       4.022871  45.33403       8.045741  52.95972       8.045741  66.86385 6.016511  72.34184 5.560918  -5.477997      8.192816 
1 1 1 1  21 25 o 136.8197 2.481079  188.2994       4.798364  181.5623       9.596727  195.0365       9.596727  134.3576 3.571337  139.2817 3.445079  -4.924072      4.962158 
1 1 1 1  21 26 o 69.01317 4.884500  48.82376       4.766051  50.05162       9.532103  47.59590       9.532103  69.90275 6.818118  68.12358 6.996185  1.779167       9.768999 
1 1 1 1  21 27 o 74.99294 4.851936  57.93580       5.137642  61.58708       10.27528  54.28452       10.27528  77.42735 6.635436  72.55852 7.080688  4.868828       9.703873 
1 1 1 1  21 28 o 49.92824 11.40842  28.01469       11.14771  28.01469       11.14771  ?              ?         49.92824 11.40842  ?        ?         ?              ?        
1 1 1 1  21 29 o 31.24394 12.37695  7.722619       11.47084  7.722619       11.47084  ?              ?         31.24394 12.37695  ?        ?         ?              ?        
1 1 1 1  21 30 o 79.74359 8.185068  67.30634       13.05413  67.30634       13.05413  ?              ?         79.74359 8.185068  ?        ?         ?              ?        
1 1 1 1  21 31 o 49.37746 15.25550  31.14897       16.57616  31.14897       16.57616  ?              ?         49.37746 15.25550  ?        ?         ?              ?        
1 1 1 1  21 32 o 42.04065 15.97879  22.19849       18.57952  22.19849       18.57952  ?              ?         42.04065 15.97879  ?        ?         ?              ?        
1 1 1 1  21 33 o 41.69051 16.15814  23.20017       19.25808  23.20017       19.25808  ?              ?         41.69051 16.15814  ?        ?         ?              ?        
1 1 1 1  22 0  o 88.90499 3.464173  79.45573       6.139321  79.45573       6.139321  79.45573       6.139321  88.90499 3.464173  88.90499 3.464173  0.000000       0.000000 
1 1 1 1  22 1  o 58.36713 2.354814  34.17017       1.938733  36.99749       3.877466  31.34285       3.877466  60.78915 3.189275  55.94512 3.465419  4.844028       4.709629 
1 1 1 1  22 2  o 123.9360 1.489143  154.0323       2.601133  168.7021       5.202266  139.3626       5.202266  129.8543 2.003118  118.0177 2.204020  11.83656       2.978285 
1 1 1 1  22 3  o 34.01827 3.430294  12.11708       1.534830  16.12379       3.069660  8.110365       3.069660  40.11842 3.825749  27.91812 5.694849  12.20030       6.860588 
1 1 1 1  22 4  o 265.7269 1.659587  706.6358       6.236257  715.6509       12.47251  697.6207       12.47251  267.4232 2.331980  264.0306 2.361945  3.392639       3.319174 
1 1 1 1  22 5  o 74.86182 1.678995  56.09401       1.777172  57.45111       3.554343  54.73689       3.554343  75.76823 2.345537  73.95541 2.403032  1.812828       3.357991 
1 1 1 1  22 6  f 157.9862 1.302285  249.8057       2.908099  259.2086       5.816198  240.4029       5.816198  160.9621 1.806699  155.0104 1.876068  5.951691       2.604571 
1 1 1 1  22 7  o 153.2500 1.297909  235.0713       2.811163  244.7004       5.622325  225.4423       5.622325  156.3916 1.797515  150.1084 1.872755  6.283234       2.595818 
1 1 1 1  22 8  o 241.2995 1.647574  582.7346       5.622325  583.5585       11.24465  581.9107       11.24465  241.4702 2.328372  241.1288 2.331669  0.3414612      3.295148 
1 1 1 1  22 9  o 253.4236 1.673173  642.9808       5.993915  620.9115       11.98783  665.0500       11.98783  249.0694 2.406524  257.7779 2.325225  -8.708420      3.346346 
1 1 1 1  22 10 o 170.1379 1.389943  289.6467       3.344314  291.3915       6.688628  287.9018       6.688628  170.6507 1.959743  169.6251 1.971592  1.025543       2.779886 
1 1 1 1  22 11 o 128.4308 1.406572  165.1315       2.552665  157.4574       5.105330  172.8057       5.105330  125.4432 2.034917  131.4185 1.942394  -5.975304      2.813145 
1 1 1 1  22 12 o 236.3592 1.628889  559.0982       5.444608  554.2191       10.88922  563.9774       10.88922  235.3270 2.313635  237.3913 2.293516  -2.064285      3.257779 
1 1 1 1  22 13 o 115.3062 1.615627  133.1102       2.633445  137.5854       5.266891  128.6349       5.266891  117.2468 2.246070  113.3656 2.322966  3.881180       3.231254 
1 1 1 1  22 14 o 169.2458 1.417883  286.7063       3.392782  279.0160       6.785565  294.3966       6.785565  166.9739 2.031924  171.5178 1.978094  -4.543854      2.835766 
1 1 1 1  22 15 o 120.5421 1.594958  145.6150       2.714226  155.5187       5.428452  135.7113       5.428452  124.6500 2.177477  116.4341 2.331127  8.215965       3.189915 
1 1 1 1  22 16 o 218.6880 1.703090  478.8347       5.266891  473.1154       10.53378  484.5540       10.53378  217.3804 2.422891  219.9956 2.394089  -2.615250      3.406180 
1 1 1 1  22 17 o 135.8669 1.728291  185.1490       3.312002  169.6068       6.624004  200.6911       6.624004  130.1472 2.544812  141.5865 2.339207  -11.43927      3.456582 
1 1 1 1  22 18 o 292.9337 1.744319  859.6018       7.221780  894.2729       14.44356  824.9308       14.44356  298.8516 2.416511  287.0158 2.516161  11.83578       3.488637 
1 1 1 1  22 19 o 25.91283 6.207972  5.590014       2.940411  1.033991       5.880823  10.14603       5.880823  20.65334 8.598642  31.17233 8.956506  -10.51898      12.41594 
1 1 1 1  22 20 o 82.50482 2.520085  68.30801       2.940411  68.50189       5.880823  68.11415       5.880823  82.62231 3.558859  82.38734 3.569009  0.2349777      5.040169 
1 1 1 1  22 21 o 101.7810 2.638042  104.0453       3.796685  106.0164       7.593370  102.0743       7.593370  102.7493 3.695096  100.8127 3.766077  1.936562       5.276085 
1 1 1 1  22 22 o 25.07727 6.542150  4.087495       3.312002  9.079732       6.624004  -0.9047420     6.624004  29.97836 9.699775  20.17618 8.781416  9.802187       13.08430 
1 1 1 1  22 23 o 146.1782 1.952564  214.7955       4.022871  194.5195       8.045741  235.0713       8.045741  139.2429 2.889103  153.1136 2.627377  -13.87068      3.905128 
1 1 1 1  22 24 o 46.18379 5.904139  23.55560       4.507554  -3.101973      9.015107  50.21318       9.015107  22.17786 9.909283  70.18972 6.421957  -48.01186      11.80828 
1 1 1 1  22 25 o 39.03185 7.324293  15.73605       4.782208  28.53168       9.564416  2.940411       9.564416  51.43700 9.653126  26.62669 11.01809  24.81031       14.64859 
1 1 1 1  22 26 o 67.67381 5.085224  47.30508       4.862988  49.40537       9.725976  45.20479       9.725976  69.22559 7.024842  66.12204 7.354564  3.103554       10.17045 
1 1 1 1  22 27 o 45.21540 11.48043  23.07092       10.40453  23.07092       10.40453  ?              ?         45.21540 11.48043  ?        ?         ?              ?        
1 1 1 1  22 28 o 64.80412 8.351777  44.30005       10.82459  44.30005       10.82459  ?              ?         64.80412 8.351777  ?        ?         ?              ?        
1 1 1 1  22 29 o 99.71358 5.070376  104.9985       7.011751  127.6656       14.02350  82.33152       14.02350  111.0796 6.312363  88.34751 7.936557  22.73213       10.14075 
1 1 1 1  22 30 o 81.09500 9.761998  71.99161       15.83298  71.99161       15.83298  ?              ?         81.09500 9.761998  ?        ?         ?              ?        
1 1 1 1  22 31 o 73.15648 11.70469  61.81327       17.12547  61.81327       17.12547  ?              ?         73.15648 11.70469  ?        ?         ?              ?        
1 1 1 1  22 32 o 38.17742 15.34767  17.06085       17.93328  17.06085       17.93328  ?              ?         38.17742 15.34767  ?        ?         ?              ?        
1 1 1 1  23 0  o 59.97860 4.189476  36.54511       4.976081  36.54511       4.976081  36.54511       4.976081  59.97860 4.189476  59.97860 4.189476  -0.000000      0.000000 
1 1 1 1  23 1  o 105.0795 1.657598  110.7340       2.455728  120.7184       4.911457  100.7495       4.911457  109.8304 2.235927  100.3286 2.447685  9.501831       3.315197 
1 1 1 1  23 2  f 147.3838 1.489386  217.4774       3.101973  227.3164       6.203945  207.6383       6.203945  150.7217 2.058079  144.0459 2.153461  6.675812       2.978773 
1 1 1 1  23 3  o 206.3339 1.587290  427.7329       4.604490  481.0966       9.208981  374.3693       9.208981  219.2653 2.099963  193.4025 2.380781  25.86278       3.174580 
1 1 1 1  23 4  o 102.3817 1.668188  105.1440       2.407260  95.22410       4.814519  115.0638       4.814519  97.53713 2.468045  107.2262 2.245029  -9.689102      3.336375 
1 1 1 1  23 5  o 268.2396 1.733884  720.3361       6.575536  740.4020       13.15107  700.2703       13.15107  271.9799 2.417655  264.4993 2.486031  7.480560       3.467767 
1 1 1 1  23 6  f 85.66573 1.714618  73.67185       2.067982  81.68527       4.135963  65.65842       4.135963  90.34287 2.289037  80.98857 2.553424  9.354301       3.429237 
1 1 1 1  23 7  o 161.6776 1.414710  261.7451       3.231221  247.7701       6.462442  275.7201       6.462442  157.3557 2.053451  165.9995 1.946525  -8.643768      2.829421 
1 1 1 1  23 8  o 144.4256 1.463362  208.7207       2.988880  207.8968       5.977760  209.5447       5.977760  144.1404 2.073589  144.7109 2.065415  -0.5705109     2.926723 
1 1 1 1  23 9  o 67.98809 2.334064  46.49727       2.229543  40.39027       4.459085  52.60429       4.459085  63.49686 3.511265  72.47932 3.076109  -8.982468      4.668128 
1 1 1 1  23 10 o 80.62140 1.939482  65.35146       2.197231  73.83340       4.394461  56.86950       4.394461  85.88176 2.558437  75.36103 2.915606  10.52073       3.878963 
1 1 1 1  23 11 o 171.2514 1.347741  293.4919       3.263534  287.5141       6.527067  299.4696       6.527067  169.5061 1.925319  172.9968 1.886471  -3.490631      2.695483 
1 1 1 1  23 12 o 28.62794 3.953785  8.045742       2.003357  18.74108       4.006714  -2.649601      4.006714  43.20419 4.636952  14.05170 6.405336  29.15248       7.907569 
1 1 1 1  23 13 o 127.4126 1.605123  162.5143       2.891943  165.2447       5.783886  159.7839       5.783886  128.4841 2.250818  126.3412 2.288995  2.142937       3.210246 
1 1 1 1  23 14 o 144.2953 1.583466  208.4300       3.231221  209.9971       6.462442  206.8628       6.462442  144.8383 2.230916  143.7523 2.247771  1.086060       3.166932 
1 1 1 1  23 15 o 94.04355 2.020780  88.71319       2.681914  82.07302       5.363828  95.35334       5.363828  90.51318 2.963009  97.57391 2.748597  -7.060730      4.041561 
1 1 1 1  23 16 o 94.60769 2.125297  89.68255       2.843475  88.92322       5.686950  90.44189       5.686950  94.20638 3.018346  95.00900 2.992848  -0.8026123     4.250595 
1 1 1 1  23 17 o 128.5286 1.875744  165.4870       3.408938  168.8960       6.817877  162.0781       6.817877  129.8548 2.625193  127.2025 2.679931  2.652283       3.751489 
1 1 1 1  23 18 o 193.7560 1.605313  376.1788       4.394461  357.0176       8.788922  395.3399       8.788922  188.8114 2.327434  198.7007 2.211598  -9.889328      3.210626 
1 1 1 1  23 19 o 214.4546 1.582491  460.6430       4.798364  471.9522       9.596727  449.3336       9.596727  217.0914 2.210297  211.8179 2.265325  5.273514       3.164982 
1 1 1 1  23 20 o 77.79860 3.221256  60.98930       3.538188  65.04449       7.076375  56.93412       7.076375  80.40480 4.400468  75.19239 4.705513  5.212410       6.442513 
1 1 1 1  23 21 o 27.19037 7.138110  5.412296       3.828998  9.661352       7.657995  1.163240       7.657995  31.17539 10.43275  23.20535 9.745156  7.970034       14.27622 
1 1 1 1  23 22 o 110.9980 2.526134  123.9981       3.958246  115.4515       7.916492  132.5447       7.916492  107.1482 3.694180  114.8479 3.446512  -7.699760      5.052268 
1 1 1 1  23 23 o 81.70090 3.690671  68.11415       4.216744  56.57869       8.433488  79.64960       8.433488  74.64133 5.649342  88.76048 4.750700  -14.11914      7.381342 
1 1 1 1  23 24 o 62.48963 5.320290  40.22871       4.701427  40.74570       9.402855  39.71171       9.402855  62.90329 7.474056  62.07597 7.573668  0.8273277      10.64058 
1 1 1 1  23 25 o 99.30618 3.608537  100.9757       5.008393  118.4566       10.01679  83.49476       10.01679  108.1077 4.632781  90.50466 5.533851  17.60304       7.217075 
1 1 1 1  23 26 o 65.26494 6.170747  46.41649       5.283047  31.34285       10.56609  61.49015       10.56609  53.34869 10.26930  77.18120 6.844992  -23.83251      12.34149 
1 1 1 1  23 27 o 38.52335 12.89374  16.64079       11.69702  16.64079       11.69702  ?              ?         38.52335 12.89374  ?        ?         ?              ?        
1 1 1 1  23 28 o 59.39658 12.37546  41.03651       14.21737  41.03651       14.21737  ?              ?         59.39658 12.37546  ?        ?         ?              ?        
1 1 1 1  23 29 o 31.76849 13.72610  4.168275       15.96223  4.168275       15.96223  ?              ?         31.76849 13.72610  ?        ?         ?              ?        
1 1 1 1  23 30 o 78.13403 9.615005  67.40327       15.02518  67.40327       15.02518  ?              ?         78.13403 9.615005  ?        ?         ?              ?        
1 1 1 1  23 31 o 26.11472 12.20462  -7.399497      15.73605  -7.399497      15.73605  ?              ?         26.11472 12.20462  ?        ?         ?              ?        
1 1 1 1  24 0  o 381.8994 4.561898  1461.352       34.83257  1461.352       34.83257  1461.352       34.83257  381.8994 4.561898  381.8994 4.561898  0.000000       0.000000 
1 1 1 1  24 1  o 103.0015 1.712175  106.3557       2.488041  114.8699       4.976081  97.84138       4.976081  107.1346 2.322351  98.86839 2.516517  8.266159       3.424350 
1 1 1 1  24 2  o 117.4500 1.616689  138.1670       2.681914  146.1805       5.363828  130.1536       5.363828  120.8614 2.218999  114.0386 2.351760  6.822838       3.233378 
1 1 1 1  24 3  o 257.0392 1.777883  661.3180       6.462442  653.8376       12.92488  668.7982       12.92488  255.5841 2.528500  258.4943 2.500033  -2.910202      3.555767 
1 1 1 1  24 4  o 198.2616 1.746110  393.4497       4.895300  400.0575       9.790600  386.8418       9.790600  199.9281 2.448531  196.5952 2.490041  3.332916       3.492221 
1 1 1 1  24 5  o 264.8158 1.824497  702.9846       6.817877  756.6229       13.63575  649.3462       13.63575  274.9433 2.479739  254.6884 2.676949  20.25493       3.648995 
1 1 1 1  24 6  o 195.1052 1.546689  381.0902       4.265213  366.2912       8.530425  395.8892       8.530425  191.3126 2.229446  198.8978 2.144425  -7.585129      3.093378 
1 1 1 1  24 7  o 19.55645 5.369056  1.696391       2.261855  4.685271       4.523710  -1.292489      4.523710  22.86177 8.000622  16.25113 7.162199  6.610643       10.73811 
1 1 1 1  24 8  o 108.3330 1.729771  117.5034       2.649601  114.8376       5.299203  120.1691       5.299203  107.1027 2.473889  109.5634 2.418328  -2.460716      3.459543 
1 1 1 1  24 9  o 106.2021 1.615273  113.4805       2.407260  129.7012       4.814519  97.25977       4.814519  113.8389 2.114620  98.56543 2.442297  15.27345       3.230546 
1 1 1 1  24 10 f 121.9821 1.545949  148.9755       2.665757  143.9509       5.331515  154.0000       5.331515  119.9226 2.222899  124.0417 2.149083  -4.119095      3.091899 
1 1 1 1  24 11 o 138.8324 1.510963  193.3563       2.956567  211.6773       5.913135  175.0353       5.913135  145.4307 2.032974  132.2342 2.235857  13.19650       3.021927 
1 1 1 1  24 12 o 240.9471 1.579114  581.2159       5.379983  569.2443       10.75997  593.1876       10.75997  238.4629 2.256110  243.4314 2.210061  -4.968582      3.158228 
1 1 1 1  24 13 o 200.2792 1.666218  401.6731       4.717583  388.9744       9.435166  414.3719       9.435166  197.1090 2.393388  203.4495 2.318799  -6.340515      3.332437 
1 1 1 1  24 14 o 105.5047 1.994224  111.5741       2.972723  106.0164       5.945447  117.1318       5.945447  102.8708 2.889765  108.1385 2.748996  -5.267731      3.988448 
1 1 1 1  24 15 o 229.1615 1.460710  525.6874       4.733739  530.9543       9.467479  520.4205       9.467479  230.3106 2.055372  228.0123 2.076089  2.298325       2.921421 
1 1 1 1  24 16 o 72.80866 2.921050  53.28284       3.005036  55.86781       6.010072  50.69786       6.010072  74.58385 4.029071  71.03348 4.230451  3.550369       5.842100 
1 1 1 1  24 17 o 73.87535 2.580163  54.96308       2.681914  48.59757       5.363828  61.32858       5.363828  69.56708 3.855148  78.18362 3.430276  -8.616547      5.160326 
1 1 1 1  24 18 o 23.40437 6.160065  2.811163       3.037348  8.304239       6.074697  -2.681914      6.074697  28.76820 9.286967  18.04055 8.095544  10.72765       12.32013 
1 1 1 1  24 19 o 68.62650 3.106998  47.85439       2.972723  38.67772       5.945447  57.03106       5.945447  61.94054 4.799318  75.31245 3.947188  -13.37190      6.213996 
1 1 1 1  24 20 o 84.51307 3.406978  72.81558       4.006714  87.63073       8.013429  58.00043       8.013429  93.27808 4.295452  75.74806 5.289527  17.53001       6.813957 
1 1 1 1  24 21 o 147.7625 2.152929  219.4807       4.491398  234.0697       8.982796  204.8917       8.982796  152.6991 2.941339  142.8259 3.144667  9.873245       4.305857 
1 1 1 1  24 22 o 119.4294 2.551785  143.8540       4.297524  131.3492       8.595049  156.3588       8.595049  114.1942 3.763347  124.6647 3.447267  -10.47047      5.103570 
1 1 1 1  24 23 o 86.06309 4.248498  75.57827       5.169954  77.22619       10.33991  73.93034       10.33991  87.02048 5.941078  85.10570 6.074746  1.914780       8.496996 
1 1 1 1  24 24 o 73.46732 4.447774  55.31851       4.620646  56.25557       9.241293  54.38146       9.241293  74.10506 6.235265  72.82958 6.344465  1.275475       8.895548 
1 1 1 1  24 25 o 74.74618 4.422892  57.80655       4.620646  67.69409       9.241293  47.91902       9.241293  81.36025 5.679243  68.13210 6.781893  13.22815       8.845783 
1 1 1 1  24 26 o 110.7493 3.883169  127.0193       5.977760  100.7172       11.95552  153.3215       11.95552  98.87467 6.045794  122.6239 4.874872  -23.74926      7.766338 
1 1 1 1  24 27 o 70.31373 9.213846  53.15359       12.95720  53.15359       12.95720  ?              ?         70.31373 9.213846  ?        ?         ?              ?        
1 1 1 1  24 28 o 132.4765 3.820848  180.6576       7.157156  176.9417       14.31431  184.3735       14.31431  131.0740 5.460393  133.8790 5.345990  -2.804962      7.641695 
1 1 1 1  24 29 o 47.38018 13.96507  28.46706       14.12044  28.46706       14.12044  ?              ?         47.38018 13.96507  ?        ?         ?              ?        
1 1 1 1  24 30 o 59.57763 12.78844  44.07386       14.79899  44.07386       14.79899  ?              ?         59.57763 12.78844  ?        ?         ?              ?        
1 1 1 1  24 31 o 67.28884 13.63331  59.45447       17.70709  59.45447       17.70709  ?              ?         67.28884 13.63331  ?        ?         ?              ?        
1 1 1 1  25 0  o 43.75204 5.810991  20.19513       4.943769  20.19513       4.943769  20.19513       4.943769  43.75204 5.810991  43.75204 5.810991  0.000000       0.000000 
1 1 1 1  25 1  o 54.54684 2.771821  29.88880       2.132606  27.40076       4.265213  32.37684       4.265213  52.26620 4.080277  56.82749 3.752772  -4.561287      5.543642 
1 1 1 1  25 2  o 116.7394 1.674908  136.5029       2.762694  143.1754       5.525389  129.8305       5.525389  119.5973 2.309998  113.8815 2.425937  5.715706       3.349815 
1 1 1 1  25 3  o 191.7412 1.478937  368.1654       4.006714  350.1351       8.013429  386.1956       8.013429  187.0395 2.142176  196.4429 2.039633  -9.403412      2.957875 
1 1 1 1  25 4  o 106.1592 1.842009  112.9150       2.762694  118.7151       5.525389  107.1150       5.525389  108.8909 2.537121  103.4274 2.671144  5.463531       3.684018 
1 1 1 1  25 5  o 37.87540 4.825487  15.46140       2.439572  22.65086       4.879144  8.271927       4.879144  47.47439 5.138712  28.27642 8.169145  19.19796       9.650973 
1 1 1 1  25 6  o 27.20346 5.547301  7.641840       2.261855  6.656316       4.523710  8.627361       4.523710  25.69034 7.976050  28.71658 7.711863  -3.026241      11.09460 
1 1 1 1  25 7  o 18.00880 5.172049  0.6462449E-01  2.245699  -3.683592      4.491398  3.812841       4.491398  14.37002 6.639792  21.64759 7.931805  -7.277575      10.34410 
1 1 1 1  25 8  o 117.3378 1.684377  137.8439       2.795006  136.8099       5.590013  138.8779       5.590013  116.8971 2.390996  117.7784 2.373107  -0.8812103     3.368753 
1 1 1 1  25 9  o 138.7163 1.597755  192.6293       3.134285  190.8359       6.268569  194.4226       6.268569  138.0699 2.270071  139.3627 2.249012  -1.292801      3.195509 
1 1 1 1  25 10 o 93.49184 1.935809  87.69536       2.552665  95.06255       5.105330  80.32816       5.105330  97.43185 2.619949  89.55183 2.850489  7.880028       3.871618 
1 1 1 1  25 11 o 151.3936 1.546922  229.4329       3.312002  229.1259       6.624004  229.7398       6.624004  151.2922 2.189142  151.4950 2.186212  -0.2027588     3.093843 
1 1 1 1  25 12 o 149.4681 1.469177  223.7944       3.101973  236.1700       6.203945  211.4188       6.203945  153.6080 2.019409  145.3282 2.134460  8.279755       2.938355 
1 1 1 1  25 13 o 106.1807 1.990514  112.9635       2.988880  111.8003       5.977760  114.1267       5.977760  105.6329 2.829496  106.7285 2.800452  -1.095535      3.981028 
1 1 1 1  25 14 o 30.49818 5.998837  9.677506       2.762694  6.559380       5.525389  12.79564       5.525389  26.20884 8.861832  34.78753 8.087774  -8.578688      11.99767 
1 1 1 1  25 15 o 171.0694 1.542629  293.0395       3.732061  292.9749       7.464121  293.1041       7.464121  171.0505 2.181847  171.0883 2.181366  -0.3778076E-01 3.085258 
1 1 1 1  25 16 o 77.08264 3.099460  59.79375       3.376626  62.23332       6.753253  57.35418       6.753253  78.66508 4.292408  75.50021 4.472341  3.164879       6.198919 
1 1 1 1  25 17 o 67.88724 3.084552  46.43265       2.956567  49.47000       5.913135  43.39531       5.913135  70.12429 4.216182  65.65018 4.503517  4.474106       6.169105 
1 1 1 1  25 18 o 109.5984 2.287024  120.7507       3.538188  112.2849       7.076375  129.2165       7.076375  105.7362 3.346240  113.4606 3.118428  -7.724380      4.574048 
1 1 1 1  25 19 o 26.33989 6.797509  6.010071       3.295846  5.751574       6.591691  6.268569       6.591691  26.05798 9.603054  26.62180 9.623193  -0.5638275     13.59502 
1 1 1 1  25 20 o 152.8284 1.892397  234.4736       4.087495  224.8930       8.174990  244.0541       8.174990  149.6939 2.730568  155.9628 2.620814  -6.268845      3.784795 
1 1 1 1  25 21 o 86.79312 3.382768  76.24066       4.152120  75.93370       8.304239  76.54763       8.304239  86.61629 4.793694  86.96996 4.774200  -0.3536758     6.765537 
1 1 1 1  25 22 o 45.05636 7.167152  22.42468       4.733739  32.99077       9.467479  11.85858       9.467479  56.21407 8.420917  33.89865 11.60002  22.31542       14.33430 
1 1 1 1  25 23 o 108.8597 3.076794  120.0076       4.733739  115.1284       9.467479  124.8867       9.467479  106.6186 4.439879  111.1007 4.260765  -4.482048      6.153588 
1 1 1 1  25 24 o 22.47662 10.02975  -2.488041      9.208981  -2.488041      9.208981  ?              ?         22.47662 10.02975  ?        ?         ?              ?        
1 1 1 1  25 25 o 79.33554 5.176004  66.66009       5.670794  50.82711       11.34159  82.49309       11.34159  69.35704 8.176233  89.31403 6.349275  -19.95699      10.35201 
1 1 1 1  25 26 o 50.10281 12.05874  29.37180       11.95552  29.37180       11.95552  ?              ?         50.10281 12.05874  ?        ?         ?              ?        
1 1 1 1  25 27 o 24.13436 10.96160  -3.748217      11.50315  -3.748217      11.50315  ?              ?         24.13436 10.96160  ?        ?         ?              ?        
1 1 1 1  25 28 o 81.42772 6.904682  70.02056       11.24465  70.02056       11.24465  ?              ?         81.42772 6.904682  ?        ?         ?              ?        
1 1 1 1  25 29 o 48.73111 14.08943  31.24591       14.50818  31.24591       14.50818  ?              ?         48.73111 14.08943  ?        ?         ?              ?        
1 1 1 1  25 30 o 72.65404 11.62997  64.43055       16.89929  64.43055       16.89929  ?              ?         72.65404 11.62997  ?        ?         ?              ?        
1 1 1 1  26 0  o 230.4981 3.464304  532.3114       15.96223  532.3114       15.96223  532.3114       15.96223  230.4981 3.464304  230.4981 3.464304  0.000000       0.000000 
1 1 1 1  26 1  o 40.75256 4.811942  17.40013       2.633445  12.40789       5.266891  22.39237       5.266891  34.33630 7.838942  47.16882 5.583022  -12.83252      9.623884 
1 1 1 1  26 2  o 124.5512 1.840086  155.6641       3.231221  141.6244       6.462442  169.7038       6.462442  118.9152 2.717250  130.1873 2.481978  -11.27218      3.680171 
1 1 1 1  26 3  o 110.2417 1.920242  121.8494       2.988880  113.8359       5.977760  129.8628       5.977760  106.6072 2.803638  113.8761 2.624676  -7.268967      3.840483 
1 1 1 1  26 4  o 74.60608 2.594948  55.91629       2.730382  51.15023       5.460764  60.68234       5.460764  71.41194 3.823425  77.80022 3.509478  -6.388283      5.189896 
1 1 1 1  26 5  f 102.7442 1.794461  105.8710       2.601133  97.42132       5.202266  114.3206       5.202266  98.63219 2.637205  106.8562 2.434238  -8.223961      3.588923 
1 1 1 1  26 6  o 91.44075 1.886553  83.73710       2.439572  84.39951       4.879144  83.07471       4.879144  91.80296 2.657400  91.07854 2.678537  0.7244186      3.773107 
1 1 1 1  26 7  o 76.10912 2.299128  58.09737       2.471884  61.26396       4.943769  54.93076       4.943769  78.18942 3.161405  74.02882 3.339084  4.160599       4.598257 
1 1 1 1  26 8  o 117.1912 1.693242  137.8762       2.795006  152.0936       5.590013  123.6588       5.590013  123.2571 2.267624  111.1253 2.515185  12.13178       3.386484 
1 1 1 1  26 9  o 94.76472 2.161244  90.08646       2.891943  95.87035       5.783886  84.30257       5.783886  97.81643 2.956501  91.71301 3.153253  6.103424       4.322487 
1 1 1 1  26 10 o 41.48387 4.545053  17.38397       2.665757  16.93160       5.331515  17.83634       5.331515  40.93863 6.511594  42.02911 6.342647  -1.090473      9.090106 
1 1 1 1  26 11 o 73.76484 2.540548  54.60764       2.649601  53.18591       5.299203  56.02938       5.299203  72.80114 3.639506  74.72854 3.545636  -1.927399      5.081096 
1 1 1 1  26 12 o 58.58602 3.065111  34.67101       2.520353  39.55015       5.040706  29.79186       5.040706  62.75011 4.016491  54.42193 4.631135  8.328175       6.130221 
1 1 1 1  26 13 o 131.2797 1.674131  172.8542       3.101973  185.4075       6.203945  160.3009       6.203945  136.0609 2.279842  126.4986 2.452179  9.562248       3.348263 
1 1 1 1  26 14 o 89.39014 2.672575  80.79669       3.344314  93.96391       6.688628  67.62946       6.688628  96.75517 3.456471  82.02510 4.077184  14.73006       5.345149 
1 1 1 1  26 15 o 157.6128 1.667130  248.9010       3.715904  251.0013       7.431809  246.8007       7.431809  158.2791 2.347691  156.9465 2.367624  1.332581       3.334261 
1 1 1 1  26 16 o 71.25053 3.370442  51.87726       3.328158  40.09946       6.656316  63.65506       6.656316  62.98547 5.284009  79.51559 4.185542  -16.53012      6.740884 
1 1 1 1  26 17 o 120.8944 2.041291  146.6651       3.489719  148.8301       6.979438  144.5002       6.979438  121.7898 2.865363  119.9990 2.908123  1.790749       4.082582 
1 1 1 1  26 18 o 59.93761 3.965452  36.46433       3.360470  35.54344       6.720941  37.38523       6.720941  59.16940 5.679406  60.70582 5.535665  -1.536423      7.930904 
1 1 1 1  26 19 o 98.61630 2.737017  98.08372       3.812841  103.4314       7.625682  92.73605       7.625682  101.3277 3.762883  95.90495 3.975646  5.422707       5.474034 
1 1 1 1  26 20 o 136.0181 2.158929  186.0214       4.152120  190.1251       8.304239  181.9177       8.304239  137.5266 3.019140  134.5096 3.086857  3.016983       4.317857 
1 1 1 1  26 21 f 21.86015 6.652058  -1.680235      3.942090  -7.464121      7.884180  4.103651       7.884180  18.16243 8.521259  25.55787 10.21703  -7.395433      13.30412 
1 1 1 1  26 22 o 18.68001 8.932759  -11.40621      9.370542  -11.40621      9.370542  ?              ?         18.68001 8.932759  ?        ?         ?              ?        
1 1 1 1  26 23 o 30.70893 11.11079  9.241293       8.788922  9.241293       8.788922  ?              ?         30.70893 11.11079  ?        ?         ?              ?        
1 1 1 1  26 24 o 22.82056 10.33976  -3.715904      10.14603  -3.715904      10.14603  ?              ?         22.82056 10.33976  ?        ?         ?              ?        
1 1 1 1  26 25 o 62.01067 8.962493  41.39195       11.11540  41.39195       11.11540  ?              ?         62.01067 8.962493  ?        ?         ?              ?        
1 1 1 1  26 26 o 51.91867 11.72743  31.63366       11.89089  31.63366       11.89089  ?              ?         51.91867 11.72743  ?        ?         ?              ?        
1 1 1 1  26 27 o 65.22008 9.537095  47.14352       12.44020  47.14352       12.44020  ?              ?         65.22008 9.537095  ?        ?         ?              ?        
1 1 1 1  26 28 o 21.94698 10.32628  -8.691985      11.79396  -8.691985      11.79396  ?              ?         21.94698 10.32628  ?        ?         ?              ?        
1 1 1 1  26 29 o 65.92093 10.66112  51.63492       14.05581  51.63492       14.05581  ?              ?         65.92093 10.66112  ?        ?         ?              ?        
1 1 1 1  27 0  o 29.83966 12.58094  12.76332       7.528745  12.76332       7.528745  12.76332       7.528745  29.83966 12.58094  29.83966 12.58094  -0.000000      0.000000 
1 1 1 1  27 1  o 122.6131 1.892234  150.6234       3.279690  155.8095       6.559380  145.4373       6.559380  124.7279 2.629476  120.4982 2.721774  4.229668       3.784468 
1 1 1 1  27 2  o 158.0476 1.599199  250.2581       3.570500  236.7516       7.140999  263.7646       7.140999  153.7747 2.321904  162.3205 2.199661  -8.545837      3.198397 
1 1 1 1  27 3  o 175.7325 1.605709  309.1794       3.990559  308.8401       7.981117  309.5187       7.981117  175.6360 2.272062  175.8290 2.269568  -0.1930695     3.211418 
1 1 1 1  27 4  o 163.2975 1.630861  267.0766       3.764373  257.3022       7.528745  276.8510       7.528745  160.3047 2.348262  166.2903 2.263735  -5.985672      3.261722 
1 1 1 1  27 5  o 57.12633 3.638816  33.91167       2.795006  45.85103       5.590013  21.97231       5.590013  67.57629 4.136075  46.67636 5.988056  20.89993       7.277632 
1 1 1 1  27 6  o 45.31771 4.521213  21.37453       2.746538  26.85145       5.493076  15.89761       5.493076  51.63659 5.318977  38.99884 7.312588  12.63774       9.042426 
1 1 1 1  27 7  o 168.1630 1.394288  283.2974       3.312002  267.5128       6.624004  299.0818       6.624004  163.4698 2.026063  172.8562 1.916044  -9.386429      2.788577 
1 1 1 1  27 8  f 112.8563 1.700667  127.5686       2.714226  126.3731       5.428452  128.7642       5.428452  112.3267 2.416368  113.3860 2.393793  -1.059349      3.401335 
1 1 1 1  27 9  o 27.76254 6.049979  7.609527       2.730382  4.265213       5.460764  10.95384       5.460764  23.33670 8.713207  32.18838 8.395773  -8.851673      12.09996 
1 1 1 1  27 10 o 187.9202 1.544262  353.6572       4.103651  359.1180       8.207302  348.1964       8.207302  189.3731 2.166966  186.4672 2.200736  2.905899       3.088524 
1 1 1 1  27 11 o 129.3518 1.830350  167.7973       3.344314  158.3945       6.688628  177.2002       6.688628  125.7172 2.660188  132.9864 2.514779  -7.269211      3.660699 
1 1 1 1  27 12 o 85.70975 2.295115  73.76878       2.778851  77.77550       5.557701  69.76207       5.557701  88.04713 3.156095  83.37238 3.333059  4.674751       4.590230 
1 1 1 1  27 13 o 98.91183 2.142334  98.34222       2.988880  106.5334       5.977760  90.15108       5.977760  103.0525 2.900348  94.77120 3.153785  8.281265       4.284667 
1 1 1 1  27 14 o 76.21968 3.028428  58.51742       3.263534  56.99874       6.527067  60.03609       6.527067  75.22343 4.338453  77.21593 4.226503  -1.992493      6.056856 
1 1 1 1  27 15 o 217.5332 1.513792  475.4904       4.636803  424.5502       9.273605  526.4306       9.273605  205.8246 2.252793  229.2418 2.022669  -23.41721      3.027584 
1 1 1 1  27 16 o 230.0704 1.599040  530.6473       5.202266  539.1938       10.40453  522.1008       10.40453  231.9277 2.243055  228.2130 2.279567  3.714752       3.198081 
1 1 1 1  27 17 o 149.0017 1.893937  222.8573       3.990559  226.2501       7.981117  219.4646       7.981117  150.1402 2.657888  147.8632 2.698818  2.277008       3.787874 
1 1 1 1  27 18 o 171.6016 1.887929  296.0445       4.572178  317.9199       9.144357  274.1691       9.144357  177.9755 2.568993  165.2278 2.767198  12.74776       3.775858 
1 1 1 1  27 19 o 60.55463 4.915316  38.17688       4.135963  46.10952       8.271927  30.24423       8.271927  67.10462 6.163456  54.00463 7.658534  13.09999       9.830632 
1 1 1 1  27 20 o 92.01942 3.007435  85.75661       3.909778  81.36215       7.819556  90.15108       7.819556  89.63165 4.362051  94.40721 4.141397  -4.775566      6.014870 
1 1 1 1  27 21 o 44.07206 9.853991  21.51993       8.465800  21.51993       8.465800  ?              ?         44.07206 9.853991  ?        ?         ?              ?        
1 1 1 1  27 22 o 53.81799 8.015313  30.53504       8.627361  30.53504       8.627361  ?              ?         53.81799 8.015313  ?        ?         ?              ?        
1 1 1 1  27 23 o 49.57296 9.564457  27.27151       9.144357  27.27151       9.144357  ?              ?         49.57296 9.564457  ?        ?         ?              ?        
1 1 1 1  27 24 o 49.27798 10.56710  27.78850       10.11372  27.78850       10.11372  ?              ?         49.27798 10.56710  ?        ?         ?              ?        
1 1 1 1  27 25 o 40.34970 12.43207  19.51658       11.01847  19.51658       11.01847  ?              ?         40.34970 12.43207  ?        ?         ?              ?        
1 1 1 1  27 26 o 42.70042 12.58718  22.48930       11.47084  22.48930       11.47084  ?              ?         42.70042 12.58718  ?        ?         ?              ?        
1 1 1 1  27 27 o 50.36610 11.85887  31.08435       11.76165  31.08435       11.76165  ?              ?         50.36610 11.85887  ?        ?         ?              ?        
1 1 1 1  27 28 o 47.47934 14.23154  31.27822       14.57281  31.27822       14.57281  ?              ?         47.47934 14.23154  ?        ?         ?              ?        
1 1 1 1  28 0  o 224.1853 3.273352  503.6505       14.66974  503.6505       14.66974  503.6505       14.66974  224.1853 3.273352  224.1853 3.273352  0.000000       0.000000 
1 1 1 1  28 1  o 106.2916 1.967356  113.2382       2.956567  110.3139       5.913135  116.1624       5.913135  104.9160 2.818033  107.6672 2.746026  -2.751152      3.934713 
1 1 1 1  28 2  o 32.48368 6.136545  11.13156       2.908099  8.853546       5.816198  13.40957       5.816198  29.38078 9.028316  35.58659 8.313737  -6.205809      12.27309 
1 1 1 1  28 3  o 137.2067 1.898676  188.6549       3.683592  184.7612       7.367185  192.5485       7.367185  135.7878 2.712756  138.6256 2.657224  -2.837784      3.797353 
1 1 1 1  28 4  o 173.2248 1.774292  300.6329       4.345993  294.8166       8.691985  306.4491       8.691985  171.5460 2.533427  174.9036 2.484793  -3.357605      3.548584 
1 1 1 1  28 5  f 223.3693 1.647698  499.9023       5.202266  481.4197       10.40453  518.3848       10.40453  219.2321 2.372949  227.5065 2.286645  -8.274429      3.295396 
1 1 1 1  28 6  o 257.5386 1.838515  665.1146       6.688628  628.8280       13.37726  701.4012       13.37726  250.4937 2.670178  264.5835 2.527984  -14.08977      3.677031 
1 1 1 1  28 7  o 101.2647 2.177921  102.8659       3.118129  105.6609       6.236257  100.0709       6.236257  102.6447 3.037788  99.88461 3.121731  2.760094       4.355842 
1 1 1 1  28 8  o 60.83719 3.073785  37.33676       2.633445  41.26270       5.266891  33.41083       5.266891  64.06378 4.110662  57.61060 4.571113  6.453182       6.147570 
1 1 1 1  28 9  o 135.8332 1.463758  184.8097       2.811163  180.1406       5.622325  189.4788       5.622325  134.1145 2.096092  137.5519 2.043711  -3.437408      2.927517 
1 1 1 1  28 10 o 63.24927 3.522615  40.51952       3.134285  45.26941       6.268569  35.76962       6.268569  67.00417 4.677745  59.49437 5.268204  7.509804       7.045230 
1 1 1 1  28 11 o 36.84265 6.027499  14.50818       3.085816  13.21570       6.171633  15.80067       6.171633  35.15067 8.792371  38.53464 8.247252  -3.383972      12.05500 
1 1 1 1  28 12 o 98.63573 2.464783  98.01910       3.425095  107.8259       6.850189  88.21235       6.850189  103.6069 3.305855  93.66453 3.656768  9.942406       4.929567 
1 1 1 1  28 13 o 102.3814 2.321649  105.3540       3.360470  102.3651       6.720941  108.3428       6.720941  100.9217 3.329780  103.8411 3.236167  -2.919357      4.643298 
1 1 1 1  28 14 o 126.8264 2.009949  161.5611       3.602812  168.0882       7.205624  155.0340       7.205624  129.3997 2.784251  124.2532 2.899573  5.146461       4.019897 
1 1 1 1  28 15 o 109.0437 2.389186  119.6360       3.683592  116.7763       7.367185  122.4956       7.367185  107.7325 3.419203  110.3550 3.337949  -2.622459      4.778373 
1 1 1 1  28 16 o 23.15239 6.468832  -0.7431811     3.732061  8.982796       7.464121  -10.46916      7.464121  30.02335 10.29887  16.28142 7.830476  13.74193       12.93766 
1 1 1 1  28 17 o 18.97901 6.142498  -4.475242      3.715904  -5.202266      7.431809  -3.748217      7.431809  18.58131 8.568633  19.37671 8.803390  -0.7953911     12.28500 
1 1 1 1  28 18 o 55.87264 5.651303  34.38020       4.039027  20.13051       8.078053  48.62989       8.078053  42.79075 9.666351  68.95453 5.857522  -26.16378      11.30261 
1 1 1 1  28 19 o 88.12242 3.524592  79.74654       4.329836  64.55981       8.659673  94.93327       8.659673  79.50558 5.445953  96.73927 4.475780  -17.23368      7.049185 
1 1 1 1  28 20 o 63.58519 4.869265  42.02204       4.378305  42.55518       8.756610  41.48888       8.756610  64.00443 6.840628  63.16595 6.931432  0.8384819      9.738529 
1 1 1 1  28 21 o 71.47897 4.783116  53.15359       4.830676  50.63324       9.661352  55.67395       9.661352  69.71597 6.929081  73.24198 6.595501  -3.526009      9.566233 
1 1 1 1  28 22 o 19.47574 9.144547  -7.981117      9.144357  -7.981117      9.144357  ?              ?         19.47574 9.144547  ?        ?         ?              ?        
1 1 1 1  28 23 o 41.07455 11.75222  19.87201       10.14603  19.87201       10.14603  ?              ?         41.07455 11.75222  ?        ?         ?              ?        
1 1 1 1  28 24 o 46.69703 11.95425  26.36677       11.21234  26.36677       11.21234  ?              ?         46.69703 11.95425  ?        ?         ?              ?        
1 1 1 1  28 25 o 31.57556 12.78462  9.176668       12.56945  9.176668       12.56945  ?              ?         31.57556 12.78462  ?        ?         ?              ?        
1 1 1 1  28 26 o 26.86569 11.46473  4.071339       10.88922  4.071339       10.88922  ?              ?         26.86569 11.46473  ?        ?         ?              ?        
1 1 1 1  28 27 o 72.32254 8.064366  57.45111       11.66471  57.45111       11.66471  ?              ?         72.32254 8.064366  ?        ?         ?              ?        
1 1 1 1  29 0  o 53.14384 10.26056  31.50441       9.758288  31.50441       9.758288  31.50441       9.758288  53.14384 10.26056  53.14384 10.26056  0.000000       0.000000 
1 1 1 1  29 1  o 73.62680 3.058822  55.30235       3.118129  68.17876       6.236257  42.42594       6.236257  82.37119 3.785460  64.88242 4.805814  17.48876       6.117643 
1 1 1 1  29 2  o 130.0456 1.940771  170.0269       3.554343  187.9278       7.108687  152.1259       7.108687  136.9281 2.595773  123.1630 2.885886  13.76515       3.881543 
1 1 1 1  29 3  o 63.72531 3.407764  41.37579       3.021192  49.85775       6.042384  32.89383       6.042384  70.38040 4.292661  57.07021 5.293817  13.31019       6.815529 
1 1 1 1  29 4  o 130.9921 2.013190  172.5149       3.715904  155.6156       7.431809  189.4142       7.431809  124.5416 2.983665  137.4426 2.703604  -12.90100      4.026379 
1 1 1 1  29 5  o 70.77856 3.066726  50.45552       3.069660  50.31011       6.139321  50.60093       6.139321  70.67583 4.343296  70.88128 4.330707  -0.2054443     6.133452 
1 1 1 1  29 6  o 20.08226 6.073388  -2.681914      3.376626  4.071339       6.753253  -9.435166      6.753253  24.54256 9.556813  15.62195 7.497431  8.920610       12.14678 
1 1 1 1  29 7  o 116.6421 2.195955  136.6483       3.618968  143.4662       7.237936  129.8305       7.237936  119.5647 3.026787  113.7195 3.182362  5.845131       4.391910 
1 1 1 1  29 8  o 145.9534 1.793125  213.6322       3.699748  206.7982       7.399497  220.4662       7.399497  143.6122 2.576207  148.2946 2.494864  -4.682343      3.586250 
1 1 1 1  29 9  o 192.4220 1.525383  371.8975       4.135963  335.5300       8.271927  408.2648       8.271927  182.9721 2.260434  201.8719 2.048806  -18.89983      3.050765 
1 1 1 1  29 10 o 120.9174 1.904303  146.9721       3.247378  159.5577       6.494755  134.3865       6.494755  126.1216 2.574798  115.7132 2.806402  10.40842       3.808605 
1 1 1 1  29 11 o 77.79597 2.922267  61.03777       3.215065  61.26396       6.430130  60.81159       6.430130  77.94135 4.124980  77.65060 4.140425  0.2907410      5.844534 
1 1 1 1  29 12 o 56.46545 4.502178  32.87768       3.538188  39.45321       7.076375  26.30214       7.076375  62.28806 5.680362  50.64283 6.986552  11.64524       9.004355 
1 1 1 1  29 13 o 154.0500 1.970499  238.7388       4.281368  218.6244       8.562737  258.8531       8.562737  147.5215 2.902200  160.5785 2.666215  -13.05702      3.940998 
1 1 1 1  29 14 o 101.4021 2.591578  103.6899       3.715904  105.6933       7.431809  101.6865       7.431809  102.3899 3.629169  100.4143 3.700574  1.975655       5.183157 
1 1 1 1  29 15 o 109.6264 2.606791  121.2516       4.039027  126.0499       8.078053  116.4532       8.078053  111.8149 3.612243  107.4379 3.759405  4.377014       5.213581 
1 1 1 1  29 16 o 89.63725 3.275165  81.71760       4.135963  73.60722       8.271927  89.82796       8.271927  85.11327 4.859364  94.16125 4.392426  -9.047981      6.550331 
1 1 1 1  29 17 o 74.98150 3.794065  57.40265       4.022871  58.25892       8.045741  56.54638       8.045741  75.55249 5.324604  74.41051 5.406321  1.141983       7.588129 
1 1 1 1  29 18 o 57.01649 5.809914  34.94566       4.507554  41.26270       9.015107  28.62862       9.015107  62.91118 7.164949  51.12179 9.147890  11.78939       11.61983 
1 1 1 1  29 19 o 74.36729 4.468981  57.32187       4.685271  52.24885       9.370542  62.39489       9.370542  70.95651 6.603018  77.77808 6.023896  -6.821571      8.937963 
1 1 1 1  29 20 o 80.07433 4.223735  66.27236       4.782208  64.88292       9.564416  67.66177       9.564416  79.20674 6.037627  80.94191 5.908197  -1.735168      8.447470 
1 1 1 1  29 21 o 34.52551 12.21295  13.08645       10.56609  13.08645       10.56609  ?              ?         34.52551 12.21295  ?        ?         ?              ?        
1 1 1 1  29 22 o 29.17786 11.18884  7.981117       9.176668  7.981117       9.176668  ?              ?         29.17786 11.18884  ?        ?         ?              ?        
1 1 1 1  29 23 o 73.85374 8.050300  58.87285       11.89089  58.87285       11.89089  ?              ?         73.85374 8.050300  ?        ?         ?              ?        
1 1 1 1  29 24 o 45.18277 12.90629  25.94671       12.24633  25.94671       12.24633  ?              ?         45.18277 12.90629  ?        ?         ?              ?        
1 1 1 1  29 25 o 30.86634 13.05208  8.368864       13.89425  8.368864       13.89425  ?              ?         30.86634 13.05208  ?        ?         ?              ?        
1 1 1 1  30 0  o 13.27538 9.493638  -12.53714      10.37222  -12.53714      10.37222  -12.53714      10.37222  13.27538 9.493638  13.27538 9.493638  0.000000       0.000000 
1 1 1 1  30 1  o 26.74028 6.701781  6.397818       3.231221  8.595049       6.462442  4.200588       6.462442  29.20131 9.583855  24.27925 9.370442  4.922064       13.40356 
1 1 1 1  30 2  o 55.08699 4.498239  31.22975       3.441251  37.90223       6.882501  24.55728       6.882501  61.14330 5.628173  49.03069 7.018566  12.11261       8.996477 
1 1 1 1  30 3  o 121.9236 2.156074  149.3147       3.715904  144.0802       7.431809  154.5493       7.431809  119.7769 3.102354  124.0703 2.995000  -4.293335      4.312148 
1 1 1 1  30 4  f 139.0740 1.965000  194.2126       3.861310  184.7612       7.722619  203.6639       7.722619  135.6761 2.845977  142.4720 2.710224  -6.795898      3.930000 
1 1 1 1  30 5  o 64.16599 4.253974  42.08666       3.828998  48.14520       7.657995  36.02812       7.657995  68.88697 5.558377  59.44500 6.441245  9.441975       8.507948 
1 1 1 1  30 6  o 116.4865 2.356157  136.5191       3.877466  143.6278       7.754931  129.4104       7.754931  119.5378 3.243714  113.4353 3.418219  6.102570       4.712314 
1 1 1 1  30 7  o 67.63618 3.481402  47.04658       3.247378  35.22031       6.494755  58.87285       6.494755  58.89362 5.513972  76.37874 4.251678  -17.48512      6.962805 
1 1 1 1  30 8  o 16.45546 5.381833  -5.767730      3.053504  -1.680235      6.107008  -9.855226      6.107008  18.66065 8.260207  14.25026 6.901122  4.410386       10.76367 
1 1 1 1  30 9  o 137.0169 2.132982  189.0426       4.119807  171.6425       8.239614  206.4427       8.239614  130.6673 3.152899  143.3665 2.873619  -12.69926      4.265965 
1 1 1 1  30 10 o 100.2320 2.546644  102.2197       3.554343  122.6248       7.108687  81.81452       7.108687  110.4110 3.219195  90.05302 3.946945  20.35793       5.093289 
1 1 1 1  30 11 o 116.0507 2.293679  135.5659       3.764373  136.1314       7.528745  135.0004       7.528745  116.2943 3.236936  115.8071 3.250555  0.4872513      4.587358 
1 1 1 1  30 12 o 21.88058 6.196854  -1.486362      3.489719  7.916492       6.979438  -10.88922      6.979438  28.46403 9.939954  15.29714 7.402790  13.16689       12.39371 
1 1 1 1  30 13 o 73.60441 3.955361  55.54469       4.087495  48.01595       8.174990  63.07344       8.174990  68.49007 5.968011  78.71874 5.192531  -10.22867      7.910722 
1 1 1 1  30 14 o 49.66061 6.006042  26.28599       4.119807  24.36341       8.239614  28.20856       8.239614  47.34820 9.025281  51.97302 7.926819  -4.624821      12.01208 
1 1 1 1  30 15 o 90.85254 2.931875  83.67248       3.764373  80.10197       7.528745  87.24298       7.528745  88.88754 4.234984  92.81754 4.055670  -3.930000      5.863749 
1 1 1 1  30 16 o 126.4664 2.694929  162.0134       4.814519  153.2891       9.629039  170.7377       9.629039  123.0172 3.913697  129.9157 3.705881  -6.898514      5.389859 
1 1 1 1  30 17 o 81.88284 3.578719  68.79270       4.119807  60.39152       8.239614  77.19388       8.239614  76.75285 5.367628  87.01285 4.734712  -10.26000      7.157439 
1 1 1 1  30 18 o 41.62507 11.31160  20.09820       9.661352  20.09820       9.661352  ?              ?         41.62507 11.31160  ?        ?         ?              ?        
1 1 1 1  30 19 o 28.69421 10.99394  7.431809       8.853546  7.431809       8.853546  ?              ?         28.69421 10.99394  ?        ?         ?              ?        
1 1 1 1  30 20 o 48.24245 11.58247  27.56232       11.05078  27.56232       11.05078  ?              ?         48.24245 11.58247  ?        ?         ?              ?        
1 1 1 1  30 21 o 32.97545 12.24695  11.72933       10.75997  11.72933       10.75997  ?              ?         32.97545 12.24695  ?        ?         ?              ?        
1 1 1 1  30 22 o 30.90557 11.65588  10.08141       9.822913  10.08141       9.822913  ?              ?         30.90557 11.65588  ?        ?         ?              ?        
1 1 1 1  30 23 o 36.99681 13.21975  17.67478       12.40789  17.67478       12.40789  ?              ?         36.99681 13.21975  ?        ?         ?              ?        
1 1 1 1  30 24 o 26.04079 11.75422  -0.7431809     12.98951  -0.7431809     12.98951  ?              ?         26.04079 11.75422  ?        ?         ?              ?        
1 1 1 1  31 0  o 86.33274 5.740730  76.15989       9.822913  76.15989       9.822913  76.15989       9.822913  86.33274 5.740730  86.33274 5.740730  0.000000       0.000000 
1 1 1 1  31 1  o 26.51749 7.265328  5.137642       3.893622  6.171633       7.787243  4.103651       7.787243  27.45785 10.37145  25.57714 10.17708  1.880716       14.53066 
1 1 1 1  31 2  o 127.1350 2.427016  162.6920       4.362149  157.7482       8.724298  167.6358       8.724298  125.1907 3.484402  129.0793 3.379433  -3.888603      4.854032 
1 1 1 1  31 3  o 24.33017 6.872006  2.164918       3.812841  -3.101973      7.625682  7.431809       7.625682  20.11190 9.045918  28.54844 10.34743  -8.436539      13.74401 
1 1 1 1  31 4  o 21.69085 6.489971  0.8078055      3.441251  0.1615611      6.882501  1.454050       6.882501  21.18120 9.079142  22.20050 9.276212  -1.019297      12.97994 
1 1 1 1  31 5  o 88.79025 3.017410  79.79501       3.780529  85.85355       7.561058  73.73647       7.561058  92.20197 4.100269  85.37853 4.427962  6.823441       6.034820 
1 1 1 1  31 6  o 35.71743 5.845624  10.24297       4.184432  29.30718       8.368864  -8.821234      8.368864  53.12423 7.876691  18.31063 8.639621  34.81360       11.69125 
1 1 1 1  31 7  o 72.12742 4.049742  53.44440       4.087495  62.16870       8.174990  44.72010       8.174990  78.17525 5.228630  66.07958 6.185716  12.09567       8.099484 
1 1 1 1  31 8  o 23.23426 6.710230  2.067982       3.586656  -1.033991      7.173312  5.169954       7.173312  20.69777 9.072302  25.77075 9.889494  -5.072981      13.42046 
1 1 1 1  31 9  o 81.03484 3.607494  66.91860       4.119807  73.25179       8.239614  60.58540       8.239614  84.94254 4.850111  77.12714 5.341580  7.815399       7.214988 
1 1 1 1  31 10 o 137.2576 2.022619  189.4627       3.925934  187.2493       7.851868  191.6761       7.851868  136.4513 2.877168  138.0639 2.843563  -1.612579      4.045238 
1 1 1 1  31 11 o 63.83312 4.555407  42.19975       4.071339  48.85607       8.142678  35.54344       8.142678  69.04696 5.896479  58.61928 6.945392  10.42768       9.110814 
1 1 1 1  31 12 o 26.50683 10.29146  5.493076       7.819556  5.493076       7.819556  ?              ?         26.50683 10.29146  ?        ?         ?              ?        
1 1 1 1  31 13 o 51.27701 5.620577  28.09547       3.958246  31.47210       7.916492  24.71884       7.916492  54.91852 7.207489  47.63549 8.626450  7.283031       11.24115 
1 1 1 1  31 14 o 21.70674 9.670591  -2.035670      8.530425  -2.035670      8.530425  ?              ?         21.70674 9.670591  ?        ?         ?              ?        
1 1 1 1  31 15 o 81.72044 3.776107  68.51804       4.362149  70.79606       8.724298  66.24004       8.724298  83.11422 5.248379  80.32665 5.430512  2.787567       7.552214 
1 1 1 1  31 16 o 42.52324 11.66131  21.19681       10.21066  21.19681       10.21066  ?              ?         42.52324 11.66131  ?        ?         ?              ?        
1 1 1 1  31 17 o 28.95357 11.35298  7.140999       9.564416  7.140999       9.564416  ?              ?         28.95357 11.35298  ?        ?         ?              ?        
1 1 1 1  31 18 o 33.23577 11.48996  12.34327       9.305918  12.34327       9.305918  ?              ?         33.23577 11.48996  ?        ?         ?              ?        
1 1 1 1  31 19 o 19.89509 9.323307  -7.076375      9.338230  -7.076375      9.338230  ?              ?         19.89509 9.323307  ?        ?         ?              ?        
1 1 1 1  31 20 o 42.28700 12.63784  22.48930       11.50315  22.48930       11.50315  ?              ?         42.28700 12.63784  ?        ?         ?              ?        
1 1 1 1  31 21 o 24.36567 10.91917  -0.6139321     11.01847  -0.6139321     11.01847  ?              ?         24.36567 10.91917  ?        ?         ?              ?        
1 1 1 1  31 22 o 56.47427 10.18471  37.67604       11.08309  37.67604       11.08309  ?              ?         56.47427 10.18471  ?        ?         ?              ?        
1 1 1 1  32 0  o 196.5843 3.610603  388.4897       14.18506  388.4897       14.18506  388.4897       14.18506  196.5843 3.610603  196.5843 3.610603  0.000000       0.000000 
1 1 1 1  32 1  o 23.34487 7.031137  -0.1938733     4.232900  -4.782208      8.465800  4.394461       8.465800  20.32162 9.277230  26.36812 10.56790  -6.046495      14.06227 
1 1 1 1  32 2  o 30.53110 7.708394  8.643517       4.329836  12.60176       8.659673  4.685271       8.659673  34.27161 11.09069  26.79059 10.70860  7.481022       15.41679 
1 1 1 1  32 3  f 19.58214 6.208990  -2.633446      3.570500  -3.586656      7.140999  -1.680235      7.140999  18.98923 8.627903  20.17505 8.931154  -1.185825      12.41798 
1 1 1 1  32 4  o 37.88784 11.07639  15.96223       8.918171  15.96223       8.918171  ?              ?         37.88784 11.07639  ?        ?         ?              ?        
1 1 1 1  32 5  f 64.77548 4.613778  43.26605       4.216744  39.97021       8.433488  46.56190       8.433488  62.23143 6.775908  67.31953 6.263774  -5.088108      9.227556 
1 1 1 1  32 6  o 22.44833 6.692022  0.1777173      3.796685  -4.362149      7.593370  4.717583       7.593370  19.22253 8.779931  25.67412 10.10176  -6.451591      13.38404 
1 1 1 1  32 7  o 94.69620 3.239284  91.16889       4.329836  97.55057       8.659673  84.78725       8.659673  98.06574 4.415239  91.32664 4.741044  6.739098       6.478567 
1 1 1 1  32 8  o 47.05422 8.773085  24.10491       7.948804  24.10491       7.948804  ?              ?         47.05422 8.773085  ?        ?         ?              ?        
1 1 1 1  32 9  o 61.77007 4.795929  39.72786       4.168275  35.28493       8.336551  44.17080       8.336551  58.17373 7.165220  65.36642 6.376785  -7.192692      9.591859 
1 1 1 1  32 10 o 57.38899 6.231165  38.28998       4.459085  59.48679       8.918171  17.09316       8.918171  76.02132 5.865572  38.75666 10.99567  37.26466       12.46233 
1 1 1 1  32 11 o 38.97934 9.919985  17.09316       7.754931  17.09316       7.754931  ?              ?         38.97934 9.919985  ?        ?         ?              ?        
1 1 1 1  32 12 o 75.87779 4.101723  59.38985       4.394461  63.13807       8.788922  55.64163       8.788922  78.34769 5.608922  73.40788 5.986362  4.939812       8.203446 
1 1 1 1  32 13 o 98.42574 3.377599  99.02079       4.701427  98.68150       9.402855  99.36006       9.402855  98.25339 4.785003  98.59808 4.768275  -0.3446884     6.755198 
1 1 1 1  32 14 o 34.26623 10.88434  13.28032       8.368864  13.28032       8.368864  ?              ?         34.26623 10.88434  ?        ?         ?              ?        
1 1 1 1  32 15 o 30.92552 11.47171  9.629039       9.435166  9.629039       9.435166  ?              ?         30.92552 11.47171  ?        ?         ?              ?        
1 1 1 1  32 16 o 50.13997 9.134847  28.24088       8.821234  28.24088       8.821234  ?              ?         50.13997 9.134847  ?        ?         ?              ?        
1 1 1 1  32 17 o 25.26520 11.12530  0.4523710      10.88922  0.4523710      10.88922  ?              ?         25.26520 11.12530  ?        ?         ?              ?        
1 1 1 1  32 18 o 70.81941 6.957997  53.41209       9.855226  53.41209       9.855226  ?              ?         70.81941 6.957997  ?        ?         ?              ?        
1 1 1 1  32 19 o 36.69766 13.02168  17.19010       12.02014  17.19010       12.02014  ?              ?         36.69766 13.02168  ?        ?         ?              ?        
1 1 1 1  32 20 o 47.40435 12.95904  29.40411       12.63408  29.40411       12.63408  ?              ?         47.40435 12.95904  ?        ?         ?              ?        
1 1 1 1  33 0  o 31.11552 16.39087  15.99454       13.40957  15.99454       13.40957  15.99454       13.40957  31.11552 16.39087  31.11552 16.39087  0.000000       0.000000 
1 1 1 1  33 1  o 51.76560 5.738916  28.96790       4.006714  22.42468       8.013429  35.51112       8.013429  45.08322 9.205820  58.44798 6.855180  -13.36477      11.47783 
1 1 1 1  33 2  o 107.8324 3.189067  118.2789       4.862988  119.7168       9.725976  116.8410       9.725976  108.4992 4.482051  107.1657 4.537821  1.333450       6.378135 
1 1 1 1  33 3  o 110.9348 3.407673  125.9368       5.315359  110.6693       10.63072  141.2044       10.63072  104.0536 5.108293  117.8161 4.511571  -13.76260      6.815345 
1 1 1 1  33 4  o 48.19441 8.735610  25.36509       8.110365  25.36509       8.110365  ?              ?         48.19441 8.735610  ?        ?         ?              ?        
1 1 1 1  33 5  o 74.01627 4.292369  56.77256       4.459085  48.98532       8.918171  64.55981       8.918171  68.75578 6.485398  79.27676 5.624707  -10.52099      8.584738 
1 1 1 1  33 6  o 63.71219 8.038471  42.87830       10.24297  42.87830       10.24297  ?              ?         63.71219 8.038471  ?        ?         ?              ?        
1 1 1 1  33 7  o 23.59735 10.39109  -0.8078053     9.499791  -0.8078053     9.499791  ?              ?         23.59735 10.39109  ?        ?         ?              ?        
1 1 1 1  33 8  o 67.80286 4.215902  48.17751       3.942090  36.28662       7.884180  60.06840       7.884180  59.03415 6.677645  76.57159 5.148241  -17.53744      8.431804 
1 1 1 1  33 9  o 27.05446 10.85655  5.266891       8.950483  5.266891       8.950483  ?              ?         27.05446 10.85655  ?        ?         ?              ?        
1 1 1 1  33 10 o 38.82563 11.27713  17.51322       9.273605  17.51322       9.273605  ?              ?         38.82563 11.27713  ?        ?         ?              ?        
1 1 1 1  33 11 o 50.40860 9.325081  28.30550       9.047421  28.30550       9.047421  ?              ?         50.40860 9.325081  ?        ?         ?              ?        
1 1 1 1  33 12 f 93.65239 4.180552  91.41125       5.493076  78.64792       10.98615  104.1746       10.98615  86.83819 6.325646  100.4666 5.467566  -13.62840      8.361105 
1 1 1 1  33 13 o 55.25831 8.975889  33.44314       9.919850  33.44314       9.919850  ?              ?         55.25831 8.975889  ?        ?         ?              ?        
1 1 1 1  33 14 o 102.4528 3.380819  107.9228       4.895300  112.2849       9.790600  103.5606       9.790600  104.5816 4.680841  100.3239 4.879495  4.257729       6.761638 
1 1 1 1  33 15 o 38.45452 12.60559  18.32102       11.18003  18.32102       11.18003  ?              ?         38.45452 12.60559  ?        ?         ?              ?        
1 1 1 1  33 16 o 22.45572 9.969124  -0.6785564     8.982796  -0.6785564     8.982796  ?              ?         22.45572 9.969124  ?        ?         ?              ?        
1 1 1 1  33 17 o 22.03721 10.34122  -6.914814      11.63240  -6.914814      11.63240  ?              ?         22.03721 10.34122  ?        ?         ?              ?        
1 1 1 1  34 0  o 17.12077 11.47526  -1.874108      10.59841  -1.874108      10.59841  -1.874108      10.59841  17.12077 11.47526  17.12077 11.47526  0.000000       0.000000 
1 1 1 1  34 1  o 50.94199 10.31862  29.43643       10.14603  29.43643       10.14603  ?              ?         50.94199 10.31862  ?        ?         ?              ?        
1 1 1 1  34 2  o 40.66475 12.43429  19.58120       11.05078  19.58120       11.05078  ?              ?         40.66475 12.43429  ?        ?         ?              ?        
1 1 1 1  34 3  o 44.76493 9.999382  22.74780       8.724298  22.74780       8.724298  ?              ?         44.76493 9.999382  ?        ?         ?              ?        
1 1 1 1  34 4  o 94.94490 4.119089  93.75389       5.476921  108.3105       10.95384  79.19724       10.95384  102.6107 5.337571  87.27905 6.275183  15.33169       8.238178 
1 1 1 1  34 5  o 19.59487 9.143394  -6.527067      8.788922  -6.527067      8.788922  ?              ?         19.59487 9.143394  ?        ?         ?              ?        
1 1 1 1  34 6  o 22.59896 10.26361  -3.618968      10.08141  -3.618968      10.08141  ?              ?         22.59896 10.26361  ?        ?         ?              ?        
1 1 1 1  34 7  o 81.23491 4.320359  68.59883       4.959925  71.44231       9.919850  65.75536       9.919850  82.98507 5.976888  79.48476 6.240096  3.500313       8.640718 
1 1 1 1  34 8  o 38.30587 12.06939  17.44860       10.30760  17.44860       10.30760  ?              ?         38.30587 12.06939  ?        ?         ?              ?        
1 1 1 1  34 9  o 62.27596 7.990373  41.71507       9.952163  41.71507       9.952163  ?              ?         62.27596 7.990373  ?        ?         ?              ?        
1 1 1 1  34 10 o 51.77962 10.41309  31.01973       10.40453  31.01973       10.40453  ?              ?         51.77962 10.41309  ?        ?         ?              ?        
1 1 1 1  34 11 o 65.16805 7.090356  45.20479       9.241293  45.20479       9.241293  ?              ?         65.16805 7.090356  ?        ?         ?              ?        
1 1 1 1  34 12 o 97.02524 5.711447  98.26144       11.08309  98.26144       11.08309  ?              ?         97.02524 5.711447  ?        ?         ?              ?        
1 1 1 1  34 13 o 66.12090 8.576401  48.24214       11.34159  48.24214       11.34159  ?              ?         66.12090 8.576401  ?        ?         ?              ?        
1 1 1 1  34 14 o 47.23520 10.85809  27.36844       10.04910  27.36844       10.04910  ?              ?         47.23520 10.85809  ?        ?         ?              ?        
1 1 1 1  34 15 o 42.25409 12.99897  23.45867       12.05246  23.45867       12.05246  ?              ?         42.25409 12.99897  ?        ?         ?              ?        
1 1 1 1  35 0  f 21.45569 14.35394  -0.6462443     16.41460  -0.6462443     16.41460  -0.6462443     16.41460  21.45569 14.35394  21.45569 14.35394  0.000000       0.000000 
1 1 1 1  35 1  o 21.92858 9.943784  -2.940411      9.402855  -2.940411      9.402855  ?              ?         21.92858 9.943784  ?        ?         ?              ?        
1 1 1 1  35 2  f 84.32561 4.530166  75.49749       5.283047  92.83298       10.56609  58.16198       10.56609  94.60452 5.584350  74.04671 7.134749  20.55781       9.060331 
1 1 1 1  35 3  o 112.0600 3.578408  129.6528       5.654637  140.6551       11.30927  118.6504       11.30927  116.9691 4.834301  107.1508 5.277268  9.818230       7.156817 
1 1 1 1  35 4  o 88.19393 4.201544  82.02456       5.137642  64.17206       10.27528  99.87705       10.27528  78.07277 6.580581  98.31509 5.225690  -20.24232      8.403088 
1 1 1 1  35 5  o 75.25610 7.191836  60.32690       10.82459  60.32690       10.82459  ?              ?         75.25610 7.191836  ?        ?         ?              ?        
1 1 1 1  35 6  o 43.99626 11.85120  23.74948       10.66303  23.74948       10.66303  ?              ?         43.99626 11.85120  ?        ?         ?              ?        
1 1 1 1  35 7  o 53.92084 11.48740  35.05875       12.02014  35.05875       12.02014  ?              ?         53.92084 11.48740  ?        ?         ?              ?        
1 1 1 1  35 8  o 37.87567 12.98234  17.77172       11.85858  17.77172       11.85858  ?              ?         37.87567 12.98234  ?        ?         ?              ?        
1 1 1 1  35 9  o 69.39211 8.544621  53.21821       11.85858  53.21821       11.85858  ?              ?         69.39211 8.544621  ?        ?         ?              ?        
1 1 1 1  35 10 o 46.02110 13.72145  28.88712       13.57113  28.88712       13.57113  ?              ?         46.02110 13.72145  ?        ?         ?              ?        
1 1 1 1  35 11 o 20.92253 9.824931  -7.044063      10.56609  -7.044063      10.56609  ?              ?         20.92253 9.824931  ?        ?         ?              ?        
1 1 1 1  36 0  o 113.3226 7.465410  135.6467       16.77004  135.6467       16.77004  135.6467       16.77004  113.3226 7.465410  113.3226 7.465410  -0.000000      0.000000 
1 1 1 1  36 1  o 27.06825 11.42995  4.911457       10.63072  4.911457       10.63072  ?              ?         27.06825 11.42995  ?        ?         ?              ?        
1 1 1 1  36 2  o 57.61882 10.77411  40.06715       11.95552  40.06715       11.95552  ?              ?         57.61882 10.77411  ?        ?         ?              ?        
1 1 1 1  36 3  o 40.48572 12.40163  21.35837       10.98615  21.35837       10.98615  ?              ?         40.48572 12.40163  ?        ?         ?              ?        
1 1 1 1  36 4  o 34.11074 11.75085  14.41125       9.725976  14.41125       9.725976  ?              ?         34.11074 11.75085  ?        ?         ?              ?        
1 1 1 1  36 5  o 24.66123 11.13472  -0.8724298     11.66471  -0.8724298     11.66471  ?              ?         24.66123 11.13472  ?        ?         ?              ?        
1 1 1 1  36 6  o 21.87694 10.34476  -8.950483      12.08477  -8.950483      12.08477  ?              ?         21.87694 10.34476  ?        ?         ?              ?        
1 1 1 2  0  0  o 299.3554 4.141248  896.9871       24.78347  896.9871       24.78347  896.9871       24.78347  299.3554 4.141248  299.3554 4.141248  -0.000000      0.000000 
1 1 1 2  0  1  o 587.4679 11.26000  3473.110       132.1893  3473.110       132.1893  3473.110       132.1893  587.4679 11.26000  587.4679 11.26000  0.000000       0.000000 
1 1 1 2  0  2  o 252.6508 2.942429  638.7802       14.86362  638.7802       14.86362  638.7802       14.86362  252.6508 2.942429  252.6508 2.942429  -0.000000      0.000000 
1 1 1 2  0  3  o 511.3958 7.025912  2620.359       71.83006  2620.359       71.83006  2620.359       71.83006  511.3958 7.025912  511.3958 7.025912  -0.000000      0.000000 
1 1 1 2  0  4  o 550.0960 7.571764  3031.500       83.26859  3031.500       83.26859  3031.500       83.26859  550.0960 7.571764  550.0960 7.571764  0.000000       0.000000 
1 1 1 2  0  5  o 20.66251 1.421040  4.329836       0.5816199 4.329836       0.5816199 4.329836       0.5816199 20.66251 1.421040  20.66251 1.421040  -0.000000      0.000000 
1 1 1 2  0  6  o 220.3874 2.353781  485.9111       10.37222  485.9111       10.37222  485.9111       10.37222  220.3874 2.353781  220.3874 2.353781  0.000000       0.000000 
1 1 1 2  0  7  o 207.1811 2.277651  429.4293       9.435166  429.4293       9.435166  429.4293       9.435166  207.1811 2.277651  207.1811 2.277651  0.000000       0.000000 
1 1 1 2  0  8  o 19.44191 2.563399  3.974402       0.9693664 3.974402       0.9693664 3.974402       0.9693664 19.44191 2.563399  19.44191 2.563399  0.000000       0.000000 
1 1 1 2  0  9  o 358.5195 3.669023  1286.220       26.30214  1286.220       26.30214  1286.220       26.30214  358.5195 3.669023  358.5195 3.669023  -0.000000      0.000000 
1 1 1 2  0  10 o 419.8769 4.218167  1764.247       35.41418  1764.247       35.41418  1764.247       35.41418  419.8769 4.218167  419.8769 4.218167  -0.000000      0.000000 
1 1 1 2  0  11 o 58.61773 1.656631  34.44482       1.938733  34.44482       1.938733  34.44482       1.938733  58.61773 1.656631  58.61773 1.656631  0.000000       0.000000 
1 1 1 2  0  12 o 322.8492 3.283535  1042.844       21.19681  1042.844       21.19681  1042.844       21.19681  322.8492 3.283535  322.8492 3.283535  0.000000       0.000000 
1 1 1 2  0  13 o 574.9509 5.598707  3308.060       64.36593  3308.060       64.36593  3308.060       64.36593  574.9509 5.598707  574.9509 5.598707  -0.000000      0.000000 
1 1 1 2  0  14 o 87.38602 1.683821  76.45070       2.940411  76.45070       2.940411  76.45070       2.940411  87.38602 1.683821  87.38602 1.683821  -0.000000      0.000000 
1 1 1 2  0  15 o 52.40314 2.103822  27.59463       2.197231  27.59463       2.197231  27.59463       2.197231  52.40314 2.103822  52.40314 2.103822  0.000000       0.000000 
1 1 1 2  0  16 o 10.78267 6.594633  1.066303       2.649601  1.066303       2.649601  1.066303       2.649601  10.78267 6.594633  10.78267 6.594633  0.000000       0.000000 
1 1 1 2  0  17 o 377.3862 3.960955  1424.969       29.88880  1424.969       29.88880  1424.969       29.88880  377.3862 3.960955  377.3862 3.960955  -0.000000      0.000000 
1 1 1 2  0  18 o 125.6808 2.341400  158.1360       5.880823  158.1360       5.880823  158.1360       5.880823  125.6808 2.341400  125.6808 2.341400  -0.000000      0.000000 
1 1 1 2  0  19 o 564.0526 5.649653  3184.401       63.71968  3184.401       63.71968  3184.401       63.71968  564.0526 5.649653  564.0526 5.649653  0.000000       0.000000 
1 1 1 2  0  20 o 271.2466 3.229310  736.2338       17.51322  736.2338       17.51322  736.2338       17.51322  271.2466 3.229310  271.2466 3.229310  0.000000       0.000000 
1 1 1 2  0  21 o 90.24561 2.546617  81.65296       4.588334  81.65296       4.588334  81.65296       4.588334  90.24561 2.546617  90.24561 2.546617  -0.000000      0.000000 
1 1 1 2  0  22 o 158.5178 2.641363  251.5506       8.368864  251.5506       8.368864  251.5506       8.368864  158.5178 2.641363  158.5178 2.641363  0.000000       0.000000 
1 1 1 2  0  23 o 332.2024 4.188823  1105.013       27.82081  1105.013       27.82081  1105.013       27.82081  332.2024 4.188823  332.2024 4.188823  0.000000       0.000000 
1 1 1 2  0  24 o 178.5253 2.942960  319.1154       10.50147  319.1154       10.50147  319.1154       10.50147  178.5253 2.942960  178.5253 2.942960  0.000000       0.000000 
1 1 1 2  0  25 o 166.2326 2.907962  276.7218       9.661352  276.7218       9.661352  276.7218       9.661352  166.2326 2.907962  166.2326 2.907962  -0.000000      0.000000 
1 1 1 2  0  26 o 151.7996 3.078664  230.8708       9.338230  230.8708       9.338230  230.8708       9.338230  151.7996 3.078664  151.7996 3.078664  0.000000       0.000000 
1 1 1 2  0  27 o 127.8238 3.735650  163.9845       9.532103  163.9845       9.532103  163.9845       9.532103  127.8238 3.735650  127.8238 3.735650  0.000000       0.000000 
1 1 1 2  0  28 o 32.51461 14.25019  15.34830       9.596727  15.34830       9.596727  15.34830       9.596727  32.51461 14.25019  32.51461 14.25019  -0.000000      0.000000 
1 1 1 2  0  29 o 199.0031 3.737461  396.9556       14.86362  396.9556       14.86362  396.9556       14.86362  199.0031 3.737461  199.0031 3.737461  0.000000       0.000000 
1 1 1 2  0  30 o 49.72372 12.00333  28.91943       10.33991  28.91943       10.33991  28.91943       10.33991  49.72372 12.00333  49.72372 12.00333  -0.000000      0.000000 
1 1 1 2  0  31 o 32.34340 14.87057  15.57449       10.46916  15.57449       10.46916  15.57449       10.46916  32.34340 14.87057  32.34340 14.87057  0.000000       0.000000 
1 1 1 2  0  32 o 25.18501 14.60503  8.433488       11.79396  8.433488       11.79396  8.433488       11.79396  25.18501 14.60503  25.18501 14.60503  -0.000000      0.000000 
1 1 1 2  0  33 o 149.9862 5.335995  226.7994       15.96223  226.7994       15.96223  226.7994       15.96223  149.9862 5.335995  149.9862 5.335995  -0.000000      0.000000 
1 1 1 2  0  34 o 35.93125 18.23005  20.32438       16.18842  20.32438       16.18842  20.32438       16.18842  35.93125 18.23005  35.93125 18.23005  -0.000000      0.000000 
1 1 1 2  0  35 o 22.28453 14.73780  -0.9370542     16.38229  -0.9370542     16.38229  -0.9370542     16.38229  22.28453 14.73780  22.28453 14.73780  0.000000       0.000000 
1 1 1 2  0  36 o 100.1583 10.41189  106.5334       20.45363  106.5334       20.45363  106.5334       20.45363  100.1583 10.41189  100.1583 10.41189  0.000000       0.000000 
1 1 1 2  0  37 o 44.09607 21.49759  32.86152       22.13387  32.86152       22.13387  32.86152       22.13387  44.09607 21.49759  44.09607 21.49759  -0.000000      0.000000 
1 1 1 2  0  38 o 55.40410 23.58149  50.89174       26.39908  50.89174       26.39908  50.89174       26.39908  55.40410 23.58149  55.40410 23.58149  -0.000000      0.000000 
1 1 1 2  1  0  o 326.1315 3.190974  1064.364       20.80906  1064.364       20.80906  1064.364       20.80906  326.1315 3.190974  326.1315 3.190974  -0.000000      0.000000 
1 1 1 2  1  1  o 101.3061 0.6900636 103.9807       0.9693664 80.48972       1.938733  127.4717       1.938733  89.71201 1.080531  112.9001 0.8586052 -23.18813      1.380127 
1 1 1 2  1  2  o 180.1062 1.034147  324.4792       2.633445  316.3689       5.266891  332.5896       5.266891  177.8547 1.480673  182.3578 1.444109  -4.503098      2.068295 
1 1 1 2  1  3  o 75.49603 0.9385902 58.25892       0.9693664 75.19052       1.938733  41.32732       1.938733  86.70959 1.117946  64.28246 1.507980  22.42714       1.877180 
1 1 1 2  1  4  o 302.6404 1.522086  916.4228       6.510911  951.5301       13.02182  881.3156       13.02182  308.4405 2.110913  296.8402 2.193406  11.60031       3.044172 
1 1 1 2  1  5  o 379.2029 1.897479  1439.557       10.16219  1354.043       20.32438  1525.072       20.32438  367.9273 2.762011  390.4784 2.602498  -22.55103      3.794957 
1 1 1 2  1  6  o 485.4402 2.374562  2357.305       16.30151  2371.975       32.60302  2342.635       32.60302  486.9511 3.347669  483.9292 3.368574  3.021912       4.749124 
1 1 1 2  1  7  f 306.1474 1.587112  937.8781       6.866345  895.8561       13.73269  979.9002       13.73269  299.2844 2.294255  313.0104 2.193648  -13.72607      3.174223 
1 1 1 2  1  8  o 31.92165 0.8236071 10.19450       0.3715904 10.59841       0.7431809 9.790600       0.7431809 32.55430 1.141448  31.28901 1.187607  1.265293       1.647214 
1 1 1 2  1  9  o 257.2365 1.372267  663.2567       4.976081  724.5690       9.952163  601.9443       9.952163  269.1541 1.848785  245.3190 2.028412  23.83504       2.744534 
1 1 1 2  1  10 o 333.7734 1.739043  1114.497       8.207302  1138.650       16.41460  1090.343       16.41460  337.3916 2.432575  330.1552 2.485893  7.236450       3.478086 
1 1 1 2  1  11 f 354.8014 1.841772  1259.239       9.241293  1265.023       18.48259  1253.455       18.48259  355.6165 2.598669  353.9863 2.610636  1.630188       3.683544 
1 1 1 2  1  12 o 80.98808 0.8160285 66.24004       0.9208981 53.21821       1.841796  79.26186       1.841796  72.94874 1.262391  89.02744 1.034398  -16.07870      1.632057 
1 1 1 2  1  13 o 409.8747 2.086113  1681.059       12.08477  1748.899       24.16954  1613.220       24.16954  418.1503 2.890054  401.5991 3.009162  16.55124       4.172225 
1 1 1 2  1  14 o 191.5150 1.196044  367.4222       3.231221  397.5372       6.462442  337.3072       6.462442  199.3773 1.620656  183.6527 1.759419  15.72459       2.392088 
1 1 1 2  1  15 o 301.5623 1.628971  909.4919       6.947125  910.5582       13.89425  908.4255       13.89425  301.7390 2.302362  301.3854 2.305063  0.3536072      3.257942 
1 1 1 2  1  16 o 540.0487 2.654870  2917.502       20.27592  2941.155       40.55183  2893.850       40.55183  542.2385 3.739298  537.8588 3.769746  4.379700       5.309740 
1 1 1 2  1  17 o 226.7475 1.351931  514.6204       4.329836  485.0063       8.659673  544.2347       8.659673  220.2173 1.966166  233.2777 1.856087  -13.06041      2.703862 
1 1 1 2  1  18 o 247.6501 1.419525  614.3522       4.959925  565.7869       9.919850  662.9174       9.919850  237.8449 2.085361  257.4553 1.926519  -19.61043      2.839051 
1 1 1 2  1  19 o 222.3943 1.401220  495.6047       4.394461  452.4679       8.788922  538.7416       8.788922  212.6960 2.066076  232.0926 1.893409  -19.39653      2.802439 
1 1 1 2  1  20 o 391.7550 2.289495  1535.606       12.68254  1565.753       25.36509  1505.458       25.36509  395.6027 3.205879  387.9073 3.269479  7.695465       4.578990 
1 1 1 2  1  21 o 166.5998 1.331085  277.7235       3.134285  288.7419       6.268569  266.7050       6.268569  169.9066 1.844710  163.2929 1.919425  6.613739       2.662170 
1 1 1 2  1  22 o 306.1062 1.828754  937.4743       7.916492  944.7122       15.83298  930.2363       15.83298  307.2885 2.576241  304.9240 2.596219  2.364532       3.657509 
1 1 1 2  1  23 o 146.8280 1.372692  216.0072       2.843475  233.2942       5.686950  198.7201       5.686950  152.7148 1.861951  140.9412 2.017491  11.77365       2.745383 
1 1 1 2  1  24 o 101.5087 1.734067  103.1406       2.488041  99.29543       4.976081  106.9857       4.976081  99.61470 2.497664  103.4027 2.406166  -3.788010      3.468135 
1 1 1 2  1  25 o 89.70857 1.798898  80.63513       2.278011  86.27361       4.556022  74.99666       4.556022  92.85124 2.453399  86.56591 2.631534  6.285332       3.597796 
1 1 1 2  1  26 o 74.48537 2.551110  55.65779       2.681914  51.60260       5.363828  59.71297       5.363828  71.76323 3.737170  77.20750 3.473644  -5.444267      5.102220 
1 1 1 2  1  27 o 21.10409 5.559251  -0.8078056E-01 2.762694  7.948804       5.525389  -8.110365      5.525389  28.14755 8.830304  14.06063 6.756244  14.08693       11.11850 
1 1 1 2  1  28 o 236.9456 1.813100  562.0225       6.074697  551.1818       12.14939  572.8633       12.14939  234.6580 2.588745  239.2332 2.539236  -4.575226      3.626199 
1 1 1 2  1  29 o 132.3491 2.025325  175.7461       3.780529  190.6421       7.561058  160.8502       7.561058  137.9766 2.739978  126.7216 2.983335  11.25504       4.050650 
1 1 1 2  1  30 o 165.7204 2.091451  275.3647       4.895300  259.2732       9.790600  291.4562       9.790600  160.8654 3.043104  170.5754 2.869875  -9.710007      4.182902 
1 1 1 2  1  31 o 119.8300 2.621906  144.0317       4.442930  145.9220       8.885859  142.1414       8.885859  120.6187 3.683450  119.0413 3.732260  1.577446       5.243812 
1 1 1 2  1  32 o 107.0644 3.150566  115.5646       4.749896  127.8271       9.499791  103.3021       9.499791  112.7911 4.211233  101.3377 4.687193  11.45336       6.301132 
1 1 1 2  1  33 o 122.6362 3.199319  151.4797       5.541545  160.3009       11.08309  142.6584       11.08309  126.2327 4.389944  119.0397 4.655207  7.193008       6.398637 
1 1 1 2  1  34 o 50.43921 7.396838  28.17625       5.428452  10.75997       10.85690  45.59254       10.85690  34.20545 12.35161  66.67297 8.141908  -32.46752      14.79368 
1 1 1 2  1  35 o 79.69878 5.735864  65.83613       6.413974  75.06127       12.82795  56.61100       12.82795  85.48628 7.502929  73.91128 8.677938  11.57500       11.47173 
1 1 1 2  1  36 o 53.61193 12.09959  32.21527       12.66639  32.21527       12.66639  ?              ?         53.61193 12.09959  ?        ?         ?              ?        
1 1 1 2  1  37 o 57.03032 13.76357  37.93454       15.54217  37.93454       15.54217  ?              ?         57.03032 13.76357  ?        ?         ?              ?        
1 1 1 2  1  38 o 68.01920 14.08541  55.18926       18.51490  55.18926       18.51490  ?              ?         68.01920 14.08541  ?        ?         ?              ?        
1 1 1 2  1  39 o 49.01834 16.79226  31.24591       19.83970  31.24591       19.83970  ?              ?         49.01834 16.79226  ?        ?         ?              ?        
1 1 1 2  1  40 o 73.42256 16.56626  72.02392       23.74948  72.02392       23.74948  ?              ?         73.42256 16.56626  ?        ?         ?              ?        
1 1 1 2  2  0  o 37.23766 0.9558982 13.89425       0.7108687 13.89425       0.7108687 13.89425       0.7108687 37.23766 0.9558982 37.23766 0.9558982 0.000000       0.000000 
1 1 1 2  2  1  f 353.4683 1.903780  1250.030       9.515947  1233.002       19.03189  1267.059       19.03189  351.0595 2.710636  355.8771 2.673942  -4.817566      3.807560 
1 1 1 2  2  2  o 143.8551 0.9316486 209.7063       1.857952  162.0457       3.715904  257.3668       3.715904  127.2897 1.459625  160.4206 1.158176  -33.13092      1.863297 
1 1 1 2  2  3  o 256.4166 1.519425  657.6829       5.509233  646.2443       11.01847  669.1213       11.01847  254.1862 2.167400  258.6471 2.130019  -4.460907      3.038849 
1 1 1 2  2  4  o 381.6714 2.212544  1460.140       11.90705  1589.890       23.81410  1330.391       23.81410  398.6690 2.986701  364.6739 3.265123  33.99515       4.425088 
1 1 1 2  2  5  o 517.2178 2.928820  2676.550       21.42300  2682.560       42.84600  2670.540       42.84600  517.7988 4.137321  516.6367 4.146627  1.162048       5.857640 
1 1 1 2  2  6  o 115.9903 0.7488596 134.5804       1.227864  139.1364       2.455728  130.0243       2.455728  117.9543 1.040966  114.0263 1.076825  3.927925       1.497719 
1 1 1 2  2  7  o 183.1103 1.038033  337.1779       2.665757  387.1327       5.331515  287.2233       5.331515  196.7509 1.354890  169.4697 1.572999  27.28117       2.076066 
1 1 1 2  2  8  o 312.1965 1.610656  975.1340       7.108687  1005.330       14.21737  944.9384       14.21737  317.0326 2.242258  307.3605 2.312817  9.672058       3.221311 
1 1 1 2  2  9  o 372.1584 1.921853  1385.661       10.11372  1360.958       20.22745  1410.364       20.22745  368.8396 2.742039  375.4772 2.693565  -6.637665      3.843705 
1 1 1 2  2  10 o 162.2610 0.9789224 263.3607       2.245699  270.6794       4.491398  256.0420       4.491398  164.5162 1.365032  160.0058 1.403511  4.510452       1.957845 
1 1 1 2  2  11 o 215.1570 1.220500  464.1488       3.699748  417.7646       7.399497  510.5330       7.399497  204.3778 1.810250  225.9361 1.637520  -21.55830      2.440999 
1 1 1 2  2  12 o 424.6800 2.163679  1804.589       12.98951  1864.027       25.97902  1745.150       25.97902  431.6780 3.009074  417.6820 3.109905  13.99600       4.327359 
1 1 1 2  2  13 o 252.7992 1.358022  639.8626       4.846832  682.9186       9.693664  596.8066       9.693664  261.3150 1.854785  244.2833 1.984103  17.03169       2.716043 
1 1 1 2  2  14 o 235.1026 1.327454  553.0235       4.410617  576.4499       8.821234  529.5972       8.821234  240.0848 1.837108  230.1205 1.916656  9.964325       2.654908 
1 1 1 2  2  15 o 596.4339 2.956237  3559.174       24.92887  3653.251       49.85775  3465.097       49.85775  604.3206 4.125108  588.5472 4.235662  15.77332       5.912474 
1 1 1 2  2  16 o 231.8390 1.357381  538.1438       4.442930  502.0672       8.885859  574.2203       8.885859  224.0584 1.982933  239.6195 1.854160  -15.56107      2.714762 
1 1 1 2  2  17 o 591.7922 2.880197  3503.775       24.10491  3495.826       48.20982  3511.724       48.20982  591.1206 4.077833  592.4638 4.068588  -1.343201      5.760394 
1 1 1 2  2  18 o 480.4366 2.473122  2309.289       16.80235  2338.726       33.60470  2279.853       33.60470  483.5002 3.475149  477.3731 3.519753  6.127045       4.946243 
1 1 1 2  2  19 o 279.4194 1.588826  781.7132       6.268569  832.1365       12.53714  731.2900       12.53714  288.4423 2.173249  270.3966 2.318287  18.04568       3.177651 
1 1 1 2  2  20 o 291.5110 1.794887  850.0536       7.399497  845.3845       14.79899  854.7227       14.79899  290.7101 2.545318  292.3118 2.531371  -1.601685      3.589775 
1 1 1 2  2  21 o 206.3252 1.523042  426.9251       4.426773  470.3043       8.853546  383.5460       8.853546  216.8375 2.041517  195.8128 2.260717  21.02464       3.046084 
1 1 1 2  2  22 o 96.35638 1.399956  92.91378       1.906421  96.83971       3.812841  88.98784       3.812841  98.39357 1.937546  94.31918 2.021244  4.074387       2.799913 
1 1 1 2  2  23 o 135.1274 1.364063  182.9194       2.601133  169.1221       5.202266  196.7168       5.202266  130.0221 2.000532  140.2327 1.854870  -10.21060      2.728126 
1 1 1 2  2  24 o 46.23565 3.032498  21.50378       1.971045  18.80571       3.942090  24.20185       3.942090  43.31791 4.550184  49.15339 4.009988  -5.835476      6.064996 
1 1 1 2  2  25 f 237.7567 1.653057  565.6737       5.557701  574.5758       11.11540  556.7717       11.11540  239.6288 2.319296  235.8846 2.356110  3.744171       3.306114 
1 1 1 2  2  26 o 160.1077 1.544182  256.8498       3.489719  238.4964       6.979438  275.2031       6.979438  154.3761 2.260531  165.8392 2.104279  -11.46313      3.088363 
1 1 1 2  2  27 o 57.77411 3.441510  33.50777       2.811163  34.38020       5.622325  32.63534       5.622325  58.52914 4.803014  57.01907 4.930215  1.510071       6.883020 
1 1 1 2  2  28 o 40.25857 5.196386  17.27088       2.811163  10.21066       5.622325  24.33110       5.622325  31.30944 8.681765  49.20770 5.712851  -17.89826      10.39277 
1 1 1 2  2  29 o 52.60578 4.544808  27.99853       3.360470  31.53672       6.720941  24.46035       6.720941  55.96871 6.004195  49.24286 6.824279  6.725849       9.089617 
1 1 1 2  2  30 o 84.89621 3.325647  72.81557       3.958246  61.84558       7.916492  83.78557       7.916492  78.43539 5.046506  91.35704 4.332722  -12.92165      6.651293 
1 1 1 2  2  31 o 78.93614 3.387524  62.63723       3.780529  60.94084       7.561058  64.33363       7.561058  77.86160 4.855447  80.01067 4.725031  -2.149071      6.775049 
1 1 1 2  2  32 o 126.8575 2.712459  161.6418       4.862988  168.4436       9.725976  154.8401       9.725976  129.5383 3.754093  124.1766 3.916187  5.361694       5.424918 
1 1 1 2  2  33 o 160.2448 2.612103  258.0615       5.913135  244.2480       11.82627  271.8750       11.82627  155.9346 3.792060  164.5549 3.593413  -8.620224      5.224207 
1 1 1 2  2  34 o 114.0953 3.746855  131.6400       6.042384  136.6483       12.08477  126.6316       12.08477  116.2901 5.195958  111.9004 5.399787  4.389664       7.493709 
1 1 1 2  2  35 o 24.44888 11.30023  -8.950483      13.02182  -8.950483      13.02182  ?              ?         24.44888 11.30023  ?        ?         ?              ?        
1 1 1 2  2  36 o 44.38395 13.76261  22.26311       13.47419  22.26311       13.47419  ?              ?         44.38395 13.76261  ?        ?         ?              ?        
1 1 1 2  2  37 o 87.69201 9.911947  82.07302       17.38397  82.07302       17.38397  ?              ?         87.69201 9.911947  ?        ?         ?              ?        
1 1 1 2  2  38 o 40.49658 15.75780  17.02854       18.35334  17.02854       18.35334  ?              ?         40.49658 15.75780  ?        ?         ?              ?        
1 1 1 2  2  39 o 55.45068 17.08477  41.10114       20.80906  41.10114       20.80906  ?              ?         55.45068 17.08477  ?        ?         ?              ?        
1 1 1 2  2  40 o 135.3777 8.807364  199.6249       23.84641  199.6249       23.84641  ?              ?         135.3777 8.807364  ?        ?         ?              ?        
1 1 1 2  3  0  o 263.5228 2.661385  694.7772       14.02350  694.7772       14.02350  694.7772       14.02350  263.5228 2.661385  263.5228 2.661385  -0.000000      0.000000 
1 1 1 2  3  1  o 150.9452 0.8376200 228.7866       1.777172  257.8515       3.554343  199.7218       3.554343  160.5728 1.106770  141.3176 1.257573  19.25520       1.675240 
1 1 1 2  3  2  o 285.4834 1.974484  815.7381       7.964961  854.3672       15.92992  777.1087       15.92992  292.2490 2.725403  278.7178 2.857715  13.53116       3.948969 
1 1 1 2  3  3  o 445.6530 2.527967  1987.217       15.92992  2028.270       31.85984  1946.165       31.85984  450.2589 3.537947  441.0471 3.611842  9.211792       5.055934 
1 1 1 2  3  4  f 522.7643 2.953582  2735.084       21.82690  2825.380       43.65380  2644.787       43.65380  531.4007 4.107428  514.1278 4.245423  17.27289       5.907164 
1 1 1 2  3  5  o 52.49850 0.9017305 29.61414       0.5977760 14.57281       1.195552  44.65548       1.195552  38.17301 1.565965  66.82399 0.8945529 -28.65098      1.803461 
1 1 1 2  3  6  o 355.2955 1.823021  1265.524       9.128201  1143.949       18.25640  1387.099       18.25640  338.1865 2.699162  372.4044 2.451153  -34.21793      3.646042 
1 1 1 2  3  7  o 189.3454 1.085427  359.7480       2.891943  401.2207       5.783886  318.2753       5.783886  200.2970 1.443827  178.3938 1.621101  21.90321       2.170853 
1 1 1 2  3  8  o 471.0771 2.341018  2220.883       15.59064  2154.061       31.18129  2287.705       31.18129  463.9847 3.360164  478.1696 3.260484  -14.18488      4.682036 
1 1 1 2  3  9  o 157.5760 0.9716396 248.3517       2.164918  253.4570       4.329836  243.2464       4.329836  159.1960 1.359908  155.9561 1.388159  3.239914       1.943279 
1 1 1 2  3  10 o 324.8758 1.727017  1055.915       7.932648  1028.401       15.86530  1083.428       15.86530  320.6413 2.473995  329.1103 2.410331  -8.469025      3.454034 
1 1 1 2  3  11 o 190.3833 1.101707  363.2862       2.956567  397.1494       5.913135  329.4230       5.913135  199.2767 1.483649  181.4899 1.629054  17.78687       2.203413 
1 1 1 2  3  12 o 299.5424 1.598138  898.8774       6.753253  971.7574       13.50651  825.9971       13.50651  311.7077 2.166534  287.3772 2.349961  24.33051       3.196277 
1 1 1 2  3  13 o 384.4339 2.006234  1478.381       10.90537  1446.068       21.81075  1510.693       21.81075  380.2313 2.868089  388.6364 2.806060  -8.405151      4.012469 
1 1 1 2  3  14 o 611.1339 2.998403  3736.245       25.91439  3741.787       51.82879  3730.703       51.82879  611.5873 4.237236  610.6805 4.243527  0.9067383      5.996806 
1 1 1 2  3  15 o 459.6843 2.345877  2114.964       15.23521  2006.201       30.47042  2223.727       30.47042  447.8541 3.401825  471.5144 3.231122  -23.66037      4.691755 
1 1 1 2  3  16 o 356.1014 1.899930  1268.626       9.564416  1309.355       19.12883  1227.896       19.12883  361.8203 2.643416  350.3826 2.729706  11.43762       3.799861 
1 1 1 2  3  17 o 414.1049 2.139619  1717.604       12.50483  1843.929       25.00965  1591.280       25.00965  429.3576 2.912451  398.8522 3.135204  30.50543       4.279237 
1 1 1 2  3  18 o 374.8650 1.947370  1405.630       10.32375  1402.576       20.64750  1408.683       20.64750  374.4577 2.756988  375.2722 2.751003  -0.8145447     3.894740 
1 1 1 2  3  19 o 34.44904 2.851976  11.87474       1.389425  11.82627       2.778851  11.92321       2.778851  34.37869 4.041531  34.51939 4.025058  -0.1406975     5.703952 
1 1 1 2  3  20 o 306.3483 1.862973  939.5424       8.061898  991.5327       16.12379  887.5519       16.12379  314.8338 2.560683  297.8629 2.706581  16.97098       3.725946 
1 1 1 2  3  21 o 256.4924 1.697346  658.2159       6.155477  674.3558       12.31095  642.0760       12.31095  259.6386 2.370786  253.3461 2.429671  6.292572       3.394691 
1 1 1 2  3  22 o 169.8149 1.311866  288.4511       3.150441  286.3185       6.300881  290.5837       6.300881  169.1870 1.862106  170.4428 1.848386  -1.255844      2.623732 
1 1 1 2  3  23 o 69.05827 2.068541  47.74129       2.019513  49.17919       4.039027  46.30340       4.039027  70.09935 2.880930  68.01720 2.969121  2.082146       4.137081 
1 1 1 2  3  24 o 35.66632 4.427159  13.16723       2.148762  10.17835       4.297524  16.15611       4.297524  31.20143 7.051949  40.13121 5.354343  -8.929773      8.854319 
1 1 1 2  3  25 o 88.65579 1.894815  78.68024       2.374948  76.41839       4.749896  80.94209       4.749896  87.38015 2.717949  89.93143 2.640843  -2.551277      3.789630 
1 1 1 2  3  26 o 152.9030 1.651614  234.0212       3.570500  240.1120       7.140999  227.9304       7.140999  154.8948 2.305113  150.9113 2.365959  3.983475       3.303227 
1 1 1 2  3  27 o 220.4243 1.668885  486.2988       5.202266  489.7886       10.40453  482.8091       10.40453  221.2160 2.351669  219.6328 2.368621  1.583206       3.337770 
1 1 1 2  3  28 o 98.89754 2.316113  98.13219       3.231221  106.1456       6.462442  90.11876       6.462442  102.9489 3.138664  94.84615 3.406803  8.102768       4.632226 
1 1 1 2  3  29 o 147.1581 2.008219  217.2673       4.168275  199.0432       8.336551  235.4914       8.336551  140.9661 2.956935  153.3501 2.718143  -12.38403      4.016437 
1 1 1 2  3  30 o 18.65981 6.078649  -5.767730      3.732061  -6.688628      7.464121  -4.846832      7.464121  18.17258 8.458942  19.14705 8.731905  -0.9744606     12.15730 
1 1 1 2  3  31 o 147.6593 2.151917  218.5598       4.491398  226.5733       8.982796  210.5464       8.982796  150.3728 2.986841  144.9459 3.098673  5.426971       4.303835 
1 1 1 2  3  32 o 54.82548 6.176948  31.98909       4.491398  42.39362       8.982796  21.58456       8.982796  64.68559 6.943429  44.96536 10.21800  19.72023       12.35390 
1 1 1 2  3  33 o 32.07948 8.343971  7.868024       5.218422  13.79731       10.43684  1.938733       10.43684  36.90155 12.17941  27.25740 11.40830  9.644154       16.68794 
1 1 1 2  3  34 o 101.2561 4.209741  104.4977       5.977760  119.8460       11.95552  89.14940       11.95552  108.8351 5.492495  93.67716 6.381235  15.15790       8.419481 
1 1 1 2  3  35 o 110.5442 4.291399  124.6767       6.688628  135.6467       13.37726  113.7067       13.37726  115.5061 5.790717  105.5824 6.334982  9.923622       8.582798 
1 1 1 2  3  36 o 66.48948 9.840990  46.82039       13.08645  46.82039       13.08645  ?              ?         66.48948 9.840990  ?        ?         ?              ?        
1 1 1 2  3  37 o 60.42083 13.66191  42.49056       16.12379  42.49056       16.12379  ?              ?         60.42083 13.66191  ?        ?         ?              ?        
1 1 1 2  3  38 o 52.37154 15.83962  34.44482       17.99790  34.44482       17.99790  ?              ?         52.37154 15.83962  ?        ?         ?              ?        
1 1 1 2  3  39 o 130.0670 8.136001  180.1406       21.16450  180.1406       21.16450  ?              ?         130.0670 8.136001  ?        ?         ?              ?        
1 1 1 2  4  0  o 88.89548 1.181796  79.06799       2.100294  79.06799       2.100294  79.06799       2.100294  88.89548 1.181796  88.89548 1.181796  -0.000000      0.000000 
1 1 1 2  4  1  o 227.7684 1.195457  519.3381       3.845154  487.1066       7.690307  551.5695       7.690307  220.6929 1.742309  234.8439 1.637323  -14.15099      2.390913 
1 1 1 2  4  2  o 154.4083 0.9208841 239.0296       2.003357  262.8922       4.006714  215.1670       4.006714  162.1354 1.235608  146.6812 1.365790  15.45419       1.841768 
1 1 1 2  4  3  o 393.0642 2.137145  1548.676       11.84243  1690.446       23.68485  1406.906       23.68485  411.0981 2.880682  375.0303 3.157726  36.06784       4.274290 
1 1 1 2  4  4  o 348.2627 2.056184  1214.228       10.11372  1286.155       20.22745  1142.301       20.22745  358.5893 2.820420  337.9362 2.992791  20.65308       4.112368 
1 1 1 2  4  5  o 438.1083 2.161297  1921.220       13.37726  2021.420       26.75451  1821.020       26.75451  449.5438 2.975741  426.6728 3.135250  22.87106       4.322595 
1 1 1 2  4  6  o 440.6915 2.195581  1944.210       13.66807  2050.953       27.33613  1837.466       27.33613  452.8023 3.018550  428.5806 3.189147  24.22177       4.391162 
1 1 1 2  4  7  o 127.6947 0.8143216 163.0959       1.470206  167.2480       2.940411  158.9438       2.940411  129.3205 1.136870  126.0689 1.166193  3.251595       1.628643 
1 1 1 2  4  8  o 256.7529 1.389537  659.7669       5.040706  692.8062       10.08141  626.7277       10.08141  263.1869 1.915257  250.3188 2.013714  12.86812       2.779074 
1 1 1 2  4  9  o 203.2125 1.193308  413.3540       3.425095  437.2489       6.850189  389.4591       6.850189  209.0917 1.638082  197.3332 1.735691  11.75856       2.386616 
1 1 1 2  4  10 o 241.2974 1.352090  583.1385       4.604490  626.2107       9.208981  540.0664       9.208981  250.2225 1.840158  232.3722 1.981515  17.85027       2.704179 
1 1 1 2  4  11 o 175.3324 1.114575  307.5153       2.762694  298.0802       5.525389  316.9505       5.525389  172.6417 1.600247  178.0230 1.551875  -5.381287      2.229149 
1 1 1 2  4  12 o 220.7687 1.286622  489.5785       3.990559  554.2514       7.981117  424.9056       7.981117  235.4159 1.695110  206.1215 1.936023  29.29442       2.573244 
1 1 1 2  4  13 o 170.0253 1.068571  289.1459       2.568821  296.2383       5.137642  282.0533       5.137642  172.1111 1.492537  167.9396 1.529610  4.171448       2.137141 
1 1 1 2  4  14 o 247.9368 1.388272  615.1761       4.862988  646.6644       9.725976  583.6878       9.725976  254.2868 1.912403  241.5867 2.012937  12.70010       2.776544 
1 1 1 2  4  15 o 84.03008 0.9789598 70.61835       1.163240  69.43894       2.326479  71.79774       2.326479  83.32831 1.395972  84.73185 1.372848  -1.403542      1.957920 
1 1 1 2  4  16 o 545.3823 2.715278  2975.906       20.93831  2906.516       41.87663  3045.297       41.87663  539.0208 3.884510  551.7440 3.794933  -12.72321      5.430556 
1 1 1 2  4  17 o 265.7057 1.522053  706.1026       5.719262  701.9505       11.43852  710.2548       11.43852  264.9244 2.158828  266.4871 2.146168  -1.562714      3.044105 
1 1 1 2  4  18 o 571.6975 2.886050  3270.820       23.32942  3197.843       46.65884  3343.797       46.65884  565.3150 4.126800  578.0800 4.035673  -12.76501      5.772099 
1 1 1 2  4  19 o 425.9968 2.440443  1815.623       14.70206  1800.049       29.40411  1831.198       29.40411  424.1688 3.466086  427.8248 3.436466  -3.656006      4.880887 
1 1 1 2  4  20 o 250.5879 1.592411  628.4726       5.638482  598.6161       11.27696  658.3290       11.27696  244.6306 2.304896  256.5452 2.197851  -11.91458      3.184822 
1 1 1 2  4  21 f 248.9149 1.592805  619.8453       5.606169  631.9623       11.21234  607.7281       11.21234  251.3489 2.230433  246.4810 2.274484  4.867981       3.185609 
1 1 1 2  4  22 o 143.9470 1.428607  207.2829       2.908099  209.6416       5.816198  204.9241       5.816198  144.7663 2.008823  143.1277 2.031822  1.638657       2.857214 
1 1 1 2  4  23 o 126.9212 1.448301  162.4335       2.568821  191.1267       5.137642  133.7402       5.137642  138.2247 1.858438  115.6176 2.221826  22.60715       2.896602 
1 1 1 2  4  24 o 267.7935 1.715508  717.7835       6.494755  696.3928       12.98951  739.1743       12.98951  263.7996 2.462003  271.7874 2.389645  -7.987793      3.431015 
1 1 1 2  4  25 o 289.1563 1.888790  836.9187       7.722619  853.8502       15.44524  819.9871       15.44524  292.0841 2.643971  286.2285 2.698060  5.855560       3.777580 
1 1 1 2  4  26 o 102.4089 1.875292  105.0309       2.714226  100.7172       5.428452  109.3445       5.428452  100.3028 2.706033  104.5150 2.596973  -4.212212      3.750584 
1 1 1 2  4  27 o 37.35916 4.908416  15.31599       2.843475  0.2584977      5.686950  30.37348       5.686950  19.71987 8.345075  54.99846 5.170100  -35.27858      9.816833 
1 1 1 2  4  28 o 74.10715 2.962357  55.10848       3.101973  52.47504       6.203945  57.74192       6.203945  72.33037 4.288618  75.88393 4.087786  -3.553558      5.924714 
1 1 1 2  4  29 o 116.9058 2.376445  137.0361       3.925934  143.2400       7.851868  130.8322       7.851868  119.5592 3.283675  114.2524 3.436195  5.306793       4.752890 
1 1 1 2  4  30 f 155.5431 2.042541  242.4062       4.491398  249.8703       8.982796  234.9421       8.982796  157.9425 2.843692  153.1437 2.932799  4.798752       4.085082 
1 1 1 2  4  31 o 59.53662 5.288935  36.28662       4.378305  28.75787       8.756610  43.81536       8.756610  53.21383 8.227757  65.85941 6.647957  -12.64558      10.57787 
1 1 1 2  4  32 o 67.68680 4.777593  46.40034       4.572178  47.56358       9.144357  45.23710       9.144357  68.54608 6.670226  66.82752 6.841759  1.718559       9.555185 
1 1 1 2  4  33 f 47.84445 7.734203  24.67037       5.121486  24.26647       10.24297  25.07428       10.24297  47.43829 11.00071  48.25061 10.87455  -0.8123207     15.46841 
1 1 1 2  4  34 o 36.73899 8.798187  13.61960       5.460764  12.11708       10.92153  15.12212       10.92153  35.36261 12.42600  38.11538 12.45901  -2.752777      17.59637 
1 1 1 2  4  35 o 99.62646 4.678098  101.6219       6.575536  93.73774       13.15107  109.5061       13.15107  95.66959 6.873172  103.5833 6.348063  -7.913742      9.356196 
1 1 1 2  4  36 o 26.12545 11.90292  -6.268569      13.79731  -6.268569      13.79731  ?              ?         26.12545 11.90292  ?        ?         ?              ?        
1 1 1 2  4  37 o 42.04417 14.80444  19.61351       15.50986  19.61351       15.50986  ?              ?         42.04417 14.80444  ?        ?         ?              ?        
1 1 1 2  4  38 o 82.78329 11.47549  76.25682       18.99958  76.25682       18.99958  ?              ?         82.78329 11.47549  ?        ?         ?              ?        
1 1 1 2  4  39 o 52.71693 17.51512  37.83760       21.58456  37.83760       21.58456  ?              ?         52.71693 17.51512  ?        ?         ?              ?        
1 1 1 2  5  0  o 801.8245 15.42484  6458.888       247.1561  6458.888       247.1561  6458.888       247.1561  801.8245 15.42484  801.8245 15.42484  -0.000000      0.000000 
1 1 1 2  5  1  o 350.4799 1.771439  1230.789       8.756610  1334.818       17.51322  1126.759       17.51322  365.3209 2.396964  335.6389 2.608938  29.68195       3.542879 
1 1 1 2  5  2  o 218.4137 1.231364  477.6553       3.796685  510.5976       7.593370  444.7130       7.593370  225.9550 1.680284  210.8724 1.800466  15.08253       2.462728 
1 1 1 2  5  3  o 28.93328 1.018448  9.241293       0.3554344 14.63743       0.7108687 3.845154       0.7108687 38.25843 0.9290355 19.60814 1.812687  18.65028       2.036895 
1 1 1 2  5  4  o 25.22959 0.9581288 6.397818       0.3392782 7.302560       0.6785564 5.493076       0.6785564 27.02261 1.255535  23.43657 1.447645  3.586037       1.916258 
1 1 1 2  5  5  o 187.6115 1.111668  352.7363       2.940411  320.7957       5.880823  384.6769       5.880823  179.0991 1.641780  196.1239 1.499262  -17.02487      2.223337 
1 1 1 2  5  6  o 250.5586 1.332465  628.2463       4.717583  657.7797       9.435166  598.7130       9.435166  256.4521 1.839557  244.6651 1.928180  11.78702       2.664929 
1 1 1 2  5  7  o 157.9570 0.9305528 250.3874       2.067982  279.6945       4.135963  221.0802       4.135963  167.2340 1.236580  148.6801 1.390893  18.55388       1.861106 
1 1 1 2  5  8  f 361.2015 1.854940  1307.304       9.451323  1200.011       18.90265  1414.596       18.90265  346.3493 2.728841  376.0537 2.513291  -29.70441      3.709879 
1 1 1 2  5  9  o 569.3564 2.791283  3244.211       22.47315  3193.868       44.94629  3294.553       44.94629  564.9355 3.978002  573.7775 3.916701  -8.841980      5.582566 
1 1 1 2  5  10 o 380.4194 1.961218  1447.781       10.54994  1421.544       21.09988  1474.018       21.09988  376.9709 2.798608  383.8679 2.748325  -6.897003      3.922435 
1 1 1 2  5  11 o 308.4826 1.638109  952.2571       7.140999  995.0546       14.28200  909.4596       14.28200  315.4194 2.263970  301.5459 2.368130  13.87354       3.276217 
1 1 1 2  5  12 o 70.70091 0.8729418 50.00315       0.8724298 51.73186       1.744860  48.27445       1.744860  71.92346 1.212998  69.47836 1.255686  2.445099       1.745884 
1 1 1 2  5  13 o 350.5178 1.850283  1229.835       9.160512  1158.877       18.32102  1300.793       18.32102  340.3960 2.691134  360.6396 2.540074  -20.24365      3.700565 
1 1 1 2  5  14 o 213.1575 1.259477  454.3905       3.796685  455.7638       7.593370  453.0172       7.593370  213.4796 1.778476  212.8354 1.783860  0.6442566      2.518955 
1 1 1 2  5  15 o 577.7900 2.871025  3339.758       23.45867  3375.592       46.91733  3303.924       46.91733  580.8911 4.038393  574.6891 4.081975  6.201965       5.742050 
1 1 1 2  5  16 o 220.5608 1.295195  486.5896       4.039027  474.4403       8.078053  498.7390       8.078053  217.8066 1.854410  223.3150 1.808668  -5.508392      2.590389 
1 1 1 2  5  17 o 494.0996 2.554911  2442.448       17.85250  2427.326       35.70500  2457.570       35.70500  492.5693 3.624362  495.6299 3.601982  -3.060577      5.109821 
1 1 1 2  5  18 o 476.8553 2.417496  2275.039       16.30151  2310.485       32.60302  2239.592       32.60302  480.5721 3.392106  473.1387 3.445398  7.433380       4.834992 
1 1 1 2  5  19 o 307.0569 1.856611  943.1451       8.061898  933.3706       16.12379  952.9196       16.12379  305.4652 2.639219  308.6485 2.612000  -3.183258      3.713223 
1 1 1 2  5  20 o 141.3203 1.317975  199.7864       2.633445  204.7948       5.266891  194.7780       5.266891  143.0923 1.840383  139.5483 1.887122  3.544006       2.635951 
1 1 1 2  5  21 o 374.0388 2.180884  1400.007       11.53546  1418.732       23.07092  1381.282       23.07092  376.5418 3.063527  371.5356 3.104806  5.006195       4.361768 
1 1 1 2  5  22 o 85.95467 1.679458  74.05959       2.035670  80.52203       4.071339  67.59715       4.071339  89.71388 2.269068  82.19545 2.476621  7.518433       3.358917 
1 1 1 2  5  23 o 149.9393 1.448068  224.9576       3.069660  231.2908       6.139321  218.6244       6.139321  152.0512 2.018833  147.8274 2.076517  4.223846       2.896137 
1 1 1 2  5  24 f 279.3824 1.795100  781.1478       7.092531  778.7567       14.18506  783.5389       14.18506  278.9545 2.542541  279.8103 2.534764  -0.8558350     3.590200 
1 1 1 2  5  25 o 99.22988 1.722467  98.81075       2.407260  88.50315       4.814519  109.1184       4.814519  94.03609 2.559932  104.4237 2.305282  -10.38759      3.444935 
1 1 1 2  5  26 o 72.69031 2.495235  53.33131       2.536509  44.20311       5.073017  62.45951       5.073017  66.41148 3.819383  78.96914 3.212025  -12.55766      4.990470 
1 1 1 2  5  27 o 233.6108 1.877953  546.3350       6.203945  553.0558       12.40789  539.6140       12.40789  235.0493 2.639423  232.1723 2.672130  2.876968       3.755906 
1 1 1 2  5  28 o 97.09846 2.450391  94.56169       3.360470  89.02015       6.720941  100.1032       6.720941  94.24489 3.565679  99.95203 3.362083  -5.707138      4.900783 
1 1 1 2  5  29 o 217.5156 1.848979  473.8102       5.686950  464.8758       11.37390  482.7444       11.37390  215.4619 2.639422  219.5694 2.590047  -4.107468      3.697958 
1 1 1 2  5  30 o 137.0436 2.339659  188.5256       4.523710  173.5812       9.047421  203.4700       9.047421  131.5912 3.437701  142.4960 3.174622  -10.90485      4.679317 
1 1 1 2  5  31 o 115.1372 2.727550  133.6433       4.410617  115.6454       8.821234  151.6412       8.821234  107.3214 4.109727  122.9531 3.587236  -15.63168      5.455100 
1 1 1 2  5  32 o 93.19223 3.848195  88.47085       4.992237  70.66682       9.984474  106.2749       9.984474  83.63992 5.968726  102.7445 4.858883  -19.10462      7.696391 
1 1 1 2  5  33 o 54.70092 6.992441  33.29774       5.105330  16.09148       10.21066  50.50399       10.21066  38.97812 11.95920  70.42371 7.249447  -31.44559      13.98488 
1 1 1 2  5  34 o 109.2937 3.972414  121.0416       6.139321  119.0705       12.27864  123.0126       12.27864  108.3920 5.663998  110.1954 5.571302  -1.803436      7.944828 
1 1 1 2  5  35 o 79.94964 5.339492  65.99769       6.010072  59.00210       12.02014  72.99329       12.02014  75.57464 7.952499  84.32464 7.127303  -8.750000      10.67898 
1 1 1 2  5  36 o 38.29736 14.41003  14.15275       14.99287  14.15275       14.99287  ?              ?         38.29736 14.41003  ?        ?         ?              ?        
1 1 1 2  5  37 o 57.74392 14.16209  39.45321       16.25304  39.45321       16.25304  ?              ?         57.74392 14.16209  ?        ?         ?              ?        
1 1 1 2  5  38 o 36.82473 15.12634  10.98615       17.86865  10.98615       17.86865  ?              ?         36.82473 15.12634  ?        ?         ?              ?        
1 1 1 2  5  39 o 62.26564 16.00244  50.37474       20.03357  50.37474       20.03357  ?              ?         62.26564 16.00244  ?        ?         ?              ?        
1 1 1 2  6  0  o 245.7539 2.564526  604.2061       12.60176  604.2061       12.60176  604.2061       12.60176  245.7539 2.564526  245.7539 2.564526  0.000000       0.000000 
1 1 1 2  6  1  o 652.1989 3.305420  4256.521       30.48657  4218.392       60.97314  4294.648       60.97314  649.2758 4.695474  655.1219 4.653573  -5.846130      6.610840 
1 1 1 2  6  2  o 154.8112 0.9602708 239.8374       2.100294  227.5103       4.200588  252.1645       4.200588  150.8298 1.392492  158.7925 1.322666  -7.962677      1.920542 
1 1 1 2  6  3  o 431.2263 2.143483  1860.311       13.07029  1826.125       26.14058  1894.498       26.14058  427.2624 3.059078  435.1901 3.003352  -7.927704      4.286966 
1 1 1 2  6  4  o 147.7632 0.9432936 218.3660       1.971045  215.3286       3.942090  221.4033       3.942090  146.7354 1.343265  148.7909 1.324708  -2.055557      1.886587 
1 1 1 2  6  5  o 291.7856 1.605520  851.7015       6.624004  869.8448       13.24801  833.5582       13.24801  294.8946 2.246228  288.6766 2.294611  6.218018       3.211040 
1 1 1 2  6  6  o 92.68077 0.6904724 85.91817       0.9047420 88.30927       1.809484  83.52708       1.809484  93.97073 0.9627913 91.39080 0.9899706 2.579933       1.380945 
1 1 1 2  6  7  o 154.8220 0.9541335 241.3400       2.067982  201.9190       4.135963  280.7608       4.135963  142.0909 1.455393  167.5530 1.234226  -25.46210      1.908267 
1 1 1 2  6  8  o 133.0390 0.8688359 177.2163       1.631767  189.4142       3.263534  165.0185       3.263534  137.6233 1.185676  128.4547 1.270305  9.168640       1.737672 
1 1 1 2  6  9  o 187.2962 1.085831  350.8622       2.875787  356.9854       5.751574  344.7390       5.751574  188.9308 1.522137  185.6616 1.548940  3.269241       2.171662 
1 1 1 2  6  10 o 456.7082 2.300062  2087.353       14.84746  2007.105       29.69492  2167.600       29.69492  447.9228 3.314738  465.4936 3.189617  -17.57083      4.600124 
1 1 1 2  6  11 o 499.4049 2.490802  2496.215       17.57784  2382.024       35.15569  2610.407       35.15569  487.9722 3.602223  510.8377 3.440984  -22.86548      4.981604 
1 1 1 2  6  12 o 173.2675 1.100584  301.3437       2.681914  264.8309       5.363828  337.8565       5.363828  162.7309 1.648067  183.8040 1.459116  -21.07309      2.201169 
1 1 1 2  6  13 o 246.7690 1.407722  609.1014       4.911457  593.1230       9.822913  625.0798       9.822913  243.5314 2.016765  250.0065 1.964532  -6.475037      2.815444 
1 1 1 2  6  14 o 257.0734 1.456425  661.9157       5.283047  610.7654       10.56609  713.0660       10.56609  247.1248 2.137805  267.0220 1.978507  -19.89713      2.912851 
1 1 1 2  6  15 o 285.2371 1.586409  813.8315       6.397818  834.4305       12.79564  793.2325       12.79564  288.8480 2.214943  281.6263 2.271741  7.221741       3.172819 
1 1 1 2  6  16 o 998.3844 4.820082  9981.970       68.04952  10142.29       136.0990  9821.652       136.0990  1006.413 6.761589  990.3556 6.871222  16.05768       9.640164 
1 1 1 2  6  17 o 436.1272 2.263226  1902.802       13.95888  1891.751       27.91775  1913.853       27.91775  434.8603 3.209968  437.3941 3.191373  -2.533813      4.526451 
1 1 1 2  6  18 o 62.55197 1.616460  39.58246       1.405581  47.95132       2.811163  31.21360       2.811163  69.24150 2.029969  55.86244 2.516147  13.37906       3.232920 
1 1 1 2  6  19 o 287.2855 1.755100  826.0294       7.124843  864.5778       14.24969  787.4810       14.24969  293.9946 2.423461  280.5764 2.539360  13.41818       3.510201 
1 1 1 2  6  20 o 137.8723 1.218069  190.1251       2.374948  191.6114       4.749896  188.6387       4.749896  138.4113 1.715862  137.3333 1.729332  1.078079       2.436138 
1 1 1 2  6  21 o 69.59817 1.667507  48.64603       1.631767  54.67226       3.263534  42.61981       3.263534  73.92747 2.207254  65.26887 2.500069  8.658600       3.335014 
1 1 1 2  6  22 o 132.7564 1.423220  176.5862       2.665757  162.6274       5.331515  190.5451       5.331515  127.4991 2.090806  138.0137 1.931516  -10.51466      2.846441 
1 1 1 2  6  23 o 19.13832 4.828410  1.130928       2.019513  6.494755       4.039027  -4.232900      4.039027  25.24569 7.477219  13.03094 6.111086  12.21474       9.656820 
1 1 1 2  6  24 o 317.5656 2.004173  1009.563       8.998951  985.6195       17.99790  1033.506       17.99790  313.7958 2.867773  321.3354 2.800485  -7.539642      4.008347 
1 1 1 2  6  25 o 75.61258 2.351403  57.66115       2.488041  48.08057       4.976081  67.24172       4.976081  69.27728 3.591424  81.94788 3.036125  -12.67061      4.702806 
1 1 1 2  6  26 o 115.9376 2.060258  134.6288       3.376626  130.1859       6.753253  139.0718       6.753253  114.0215 2.961394  117.8537 2.865100  -3.832176      4.120516 
1 1 1 2  6  27 o 232.0626 1.826381  539.0485       5.993915  540.2279       11.98783  537.8691       11.98783  232.3167 2.580062  231.8085 2.585719  0.5082092      3.652761 
1 1 1 2  6  28 o 115.0513 2.137284  132.6901       3.473563  125.4037       6.947125  139.9765       6.947125  111.8847 3.104592  118.2179 2.938272  -6.333183      4.274568 
1 1 1 2  6  29 o 275.2506 1.914183  758.9816       7.447966  733.1641       14.89593  784.7991       14.89593  270.5608 2.752788  279.9405 2.660553  -9.379639      3.828366 
1 1 1 2  6  30 o 59.53499 4.404044  35.78578       3.699748  33.05539       7.399497  38.51616       7.399497  57.24190 6.463358  61.82808 5.983930  -4.586182      8.808088 
1 1 1 2  6  31 f 41.16740 7.591038  18.07868       4.507554  21.45531       9.015107  14.70206       9.015107  44.86024 10.26540  37.47457 11.18557  7.385674       15.18208 
1 1 1 2  6  32 o 63.36353 5.661829  41.24654       5.008393  48.69450       10.01679  33.79858       10.01679  69.24070 7.233308  57.48635 8.712317  11.75434       11.32366 
1 1 1 2  6  33 o 112.2185 3.516206  127.1970       5.573857  120.2337       11.14771  134.1603       11.14771  109.1160 5.108196  115.3211 4.833338  -6.205124      7.032413 
1 1 1 2  6  34 o 61.84495 7.121684  41.39195       5.880823  29.14562       11.76165  53.63828       11.76165  51.51207 11.68284  72.17783 8.147687  -20.66575      14.24337 
1 1 1 2  6  35 o 117.7251 4.246743  141.3659       7.060219  149.9287       14.12044  132.8032       14.12044  121.3618 5.817495  114.0883 6.188379  7.273499       8.493485 
1 1 1 2  6  36 o 106.3896 5.277596  117.3580       7.916492  107.1796       15.83298  127.5363       15.83298  101.6061 7.791359  111.1731 7.120870  -9.567055      10.55519 
1 1 1 2  6  37 o 26.78012 12.38984  -8.788922      15.70374  -8.788922      15.70374  ?              ?         26.78012 12.38984  ?        ?         ?              ?        
1 1 1 2  6  38 o 84.22294 11.89318  79.81117       20.03357  79.81117       20.03357  ?              ?         84.22294 11.89318  ?        ?         ?              ?        
1 1 1 2  6  39 o 34.32239 15.47573  0.7431809      22.45699  0.7431809      22.45699  ?              ?         34.32239 15.47573  ?        ?         ?              ?        
1 1 1 2  7  0  o 203.5612 2.238766  414.5657       9.112044  414.5657       9.112044  414.5657       9.112044  203.5612 2.238766  203.5612 2.238766  0.000000       0.000000 
1 1 1 2  7  1  o 95.88066 0.7275777 93.01070       0.9693664 73.12254       1.938733  112.8989       1.938733  85.50935 1.133638  106.2520 0.9123280 -20.74261      1.455155 
1 1 1 2  7  2  o 276.0823 1.534333  763.4730       5.977760  705.7311       11.95552  821.2149       11.95552  265.6249 2.250451  286.5397 2.086189  -20.91476      3.068667 
1 1 1 2  7  3  o 399.9910 2.031654  1601.103       11.48699  1658.360       22.97398  1543.845       22.97398  407.1483 2.821329  392.8336 2.924137  14.31464       4.063308 
1 1 1 2  7  4  o 77.56082 0.7300484 61.44167       0.7754931 43.87999       1.550986  79.00336       1.550986  66.23959 1.170740  88.88206 0.8724969 -22.64247      1.460097 
1 1 1 2  7  5  o 346.0968 1.898052  1198.298       9.289762  1210.222       18.57952  1186.375       18.57952  347.8193 2.670858  344.3743 2.697577  3.445038       3.796104 
1 1 1 2  7  6  o 78.66830 0.7842451 61.89405       0.8724298 62.81494       1.744860  60.97314       1.744860  79.25361 1.100808  78.08299 1.117311  1.170616       1.568490 
1 1 1 2  7  7  o 288.7137 1.531358  833.7521       6.252413  840.6992       12.50483  826.8049       12.50483  289.9168 2.156624  287.5106 2.174673  2.406219       3.062716 
1 1 1 2  7  8  o 391.0726 1.970463  1530.710       10.88922  1460.415       21.77843  1601.005       21.77843  382.0851 2.849945  400.0601 2.721895  -17.97498      3.940926 
1 1 1 2  7  9  o 203.9261 1.155075  416.1490       3.328158  436.6026       6.656316  395.6953       6.656316  208.9411 1.592869  198.9111 1.673189  10.02994       2.310150 
1 1 1 2  7  10 f 80.96924 0.8451510 66.22388       0.9532103 53.05666       1.906421  79.39111       1.906421  72.83823 1.308668  89.10024 1.069818  -16.26201      1.690302 
1 1 1 2  7  11 o 404.5732 2.052989  1637.211       11.74549  1658.457       23.49098  1615.966       23.49098  407.1988 2.884461  401.9475 2.922145  5.251282       4.105977 
1 1 1 2  7  12 o 813.8643 3.924830  6628.091       45.17247  6566.843       90.34495  6689.339       90.34495  810.1015 5.576150  817.6270 5.524827  -7.525513      7.849660 
1 1 1 2  7  13 o 400.7828 2.058222  1606.644       11.66471  1580.746       23.32942  1632.542       23.32942  397.5519 2.934135  404.0138 2.887205  -6.461914      4.116443 
1 1 1 2  7  14 o 183.6608 1.195937  337.6465       3.101973  317.1444       6.203945  358.1486       6.203945  178.0793 1.741905  189.2423 1.639154  -11.16302      2.391874 
1 1 1 2  7  15 o 187.4006 1.213120  351.2176       3.215065  350.8460       6.430130  351.5892       6.430130  187.3015 1.716519  187.4998 1.714703  -0.1982880     2.426241 
1 1 1 2  7  16 f 363.7054 1.906912  1323.282       9.806757  1350.715       19.61351  1295.849       19.61351  367.4768 2.668674  359.9341 2.724598  7.542694       3.813824 
1 1 1 2  7  17 o 413.3213 2.166958  1708.945       12.66639  1706.020       25.33278  1711.869       25.33278  412.9675 3.067163  413.6750 3.061918  -0.7075195     4.333916 
1 1 1 2  7  18 o 605.8828 3.310406  3675.240       28.35397  3794.197       56.70794  3556.282       56.70794  615.6996 4.605163  596.0659 4.756852  19.63379       6.620812 
1 1 1 2  7  19 o 231.5614 1.538002  537.2067       5.024549  494.3445       10.04910  580.0688       10.04910  222.3063 2.260192  240.8164 2.086465  -18.51006      3.076004 
1 1 1 2  7  20 o 217.0181 1.484760  471.1606       4.556022  481.6782       9.112044  460.6429       9.112044  219.4413 2.076192  214.5949 2.123081  4.846420       2.969519 
1 1 1 2  7  21 o 95.33813 1.451884  91.00735       1.954889  96.48428       3.909778  85.53043       3.909778  98.21049 1.990509  92.46577 2.114176  5.744720       2.903768 
1 1 1 2  7  22 o 23.23002 4.453022  5.379983       1.647923  8.788922       3.295846  1.971045       3.295846  29.07802 5.872878  17.38202 6.695289  11.69600       8.906043 
1 1 1 2  7  23 o 402.5349 2.395317  1622.477       13.63575  1628.471       27.27151  1616.483       27.27151  403.2794 3.381218  401.7903 3.393749  1.489014       4.790633 
1 1 1 2  7  24 o 60.28597 2.770103  36.77131       2.326479  44.04155       4.652959  29.50105       4.652959  66.31577 3.508184  54.25618 4.287953  12.05960       5.540207 
1 1 1 2  7  25 o 219.8323 1.735725  483.6977       5.396140  486.1696       10.79228  481.2258       10.79228  220.3946 2.448400  219.2701 2.460955  1.124435       3.471450 
1 1 1 2  7  26 o 332.2523 2.163021  1105.627       10.16219  1085.109       20.32438  1126.145       20.32438  329.1645 3.087269  335.3400 3.030414  -6.175507      4.326042 
1 1 1 2  7  27 o 90.77753 2.241803  82.57386       2.875787  78.84180       5.751574  86.30592       5.751574  88.72192 3.241349  92.83315 3.097802  -4.111221      4.483605 
1 1 1 2  7  28 o 348.6659 2.129893  1217.815       10.50147  1234.876       21.00294  1200.754       21.00294  351.1125 2.990913  346.2193 3.033184  4.893158       4.259785 
1 1 1 2  7  29 o 115.4343 2.308285  134.0149       3.748217  149.8964       7.496434  118.1335       7.496434  122.3133 3.064438  108.5554 3.452816  13.75800       4.616570 
1 1 1 2  7  30 o 71.50862 4.268588  51.57029       4.313681  49.34075       8.627361  53.79984       8.627361  69.94968 6.166834  73.06755 5.903688  -3.117867      8.537176 
1 1 1 2  7  31 f 120.8543 2.886270  148.0869       4.862988  176.5862       9.725976  119.5875       9.725976  132.6451 3.666166  109.0635 4.458861  23.58160       5.772540 
1 1 1 2  7  32 o 77.46395 4.671081  62.76648       4.862988  84.81956       9.725976  40.71339       9.725976  91.69837 5.303244  63.22953 7.691008  28.46884       9.342162 
1 1 1 2  7  33 o 28.74745 8.544206  2.181075       5.896979  1.421737       11.79396  2.940411       11.79396  28.27705 11.99455  29.21785 12.17147  -0.9408035     17.08841 
1 1 1 2  7  34 o 70.90299 6.044196  52.10345       6.042384  56.61100       12.08477  47.59590       12.08477  74.08167 8.156383  67.72432 8.922030  6.357346       12.08839 
1 1 1 2  7  35 o 106.5497 4.793968  117.7134       7.092531  142.7877       14.18506  92.63913       14.18506  118.3161 5.994560  94.78320 7.482900  23.53294       9.587936 
1 1 1 2  7  36 o 33.30114 14.06219  4.879144       16.09148  4.879144       16.09148  ?              ?         33.30114 14.06219  ?        ?         ?              ?        
1 1 1 2  7  37 f 50.94675 15.75548  32.21527       17.67478  32.21527       17.67478  ?              ?         50.94675 15.75548  ?        ?         ?              ?        
1 1 1 2  7  38 o 41.54308 16.36114  18.74108       19.93664  18.74108       19.93664  ?              ?         41.54308 16.36114  ?        ?         ?              ?        
1 1 1 2  7  39 o 66.29568 16.19951  57.70961       21.32606  57.70961       21.32606  ?              ?         66.29568 16.19951  ?        ?         ?              ?        
1 1 1 2  8  0  o 42.79288 1.552382  18.38565       1.324801  18.38565       1.324801  18.38565       1.324801  42.79288 1.552382  42.79288 1.552382  0.000000       0.000000 
1 1 1 2  8  1  o 289.1877 1.588157  836.5471       6.494755  847.0001       12.98951  826.0941       12.98951  290.9950 2.231913  287.3804 2.259986  3.614594       3.176314 
1 1 1 2  8  2  o 336.9536 1.872079  1136.017       8.918171  1103.527       17.83634  1168.507       17.83634  332.1324 2.685125  341.7747 2.609371  -9.642273      3.744157 
1 1 1 2  8  3  o 207.0643 1.191906  428.8639       3.489719  419.8649       6.979438  437.8628       6.979438  204.8914 1.703205  209.2373 1.667828  -4.345963      2.383811 
1 1 1 2  8  4  o 95.28050 0.8194994 91.99286       1.082459  71.08688       2.164918  112.8989       2.164918  84.30975 1.283908  106.2513 1.018773  -21.94152      1.638999 
1 1 1 2  8  5  o 427.9053 2.306843  1832.021       13.95888  1856.951       27.91775  1807.093       27.91775  430.8182 3.240085  424.9924 3.284500  5.825806       4.613685 
1 1 1 2  8  6  o 109.2745 0.8575351 119.4421       1.324801  116.0009       2.649601  122.8833       2.649601  107.6999 1.230085  110.8491 1.195139  -3.149170      1.715070 
1 1 1 2  8  7  o 530.3689 2.640900  2814.636       19.80739  2785.216       39.61477  2844.056       39.61477  527.5953 3.754276  533.1425 3.715214  -5.547180      5.281800 
1 1 1 2  8  8  o 20.15591 1.875773  4.071339       0.5331516 4.426773       1.066303  3.715904       1.066303  21.03762 2.534276  19.27420 2.766141  1.763426       3.751546 
1 1 1 2  8  9  o 283.9980 1.512559  806.6744       6.074697  815.1402       12.14939  798.2086       12.14939  285.4884 2.127826  282.5075 2.150278  2.980957       3.025118 
1 1 1 2  8  10 f 253.6140 1.383331  643.4008       4.959925  662.2065       9.919850  624.5951       9.919850  257.3216 1.927520  249.9065 1.984712  7.415100       2.766662 
1 1 1 2  8  11 o 350.1752 1.794779  1226.604       8.885859  1258.755       17.77172  1194.453       17.77172  354.7659 2.504711  345.5846 2.571254  9.181305       3.589558 
1 1 1 2  8  12 o 142.2410 1.007236  202.7753       2.019513  183.8565       4.039027  221.6941       4.039027  135.5908 1.489418  148.8913 1.356368  -13.30052      2.014473 
1 1 1 2  8  13 o 95.29027 0.9954474 90.82964       1.340957  93.73774       2.681914  87.92153       2.681914  96.81618 1.385054  93.76435 1.430135  3.051834       1.990895 
1 1 1 2  8  14 o 215.9250 1.280396  466.2814       3.909778  462.6463       7.819556  469.9166       7.819556  215.0832 1.817798  216.7667 1.803680  -1.683517      2.560791 
1 1 1 2  8  15 o 499.9560 2.518200  2500.610       17.80403  2527.332       35.60806  2473.888       35.60806  502.6284 3.542185  497.2835 3.580257  5.344910       5.036399 
1 1 1 2  8  16 o 122.8733 0.9961589 151.1242       1.728703  142.1091       3.457407  160.1393       3.457407  119.2049 1.450195  126.5418 1.366113  -7.336914      1.992318 
1 1 1 2  8  17 o 548.4706 2.749624  3010.076       21.32606  3051.598       42.65212  2968.555       42.65212  552.2557 3.861628  544.6854 3.915299  7.570374       5.499249 
1 1 1 2  8  18 o 323.6192 1.960795  1048.257       8.966640  999.5783       17.93328  1096.935       17.93328  316.0983 2.836662  331.1402 2.707808  -15.04187      3.921591 
1 1 1 2  8  19 o 211.2968 1.438225  446.5871       4.297524  442.0957       8.595049  451.0785       8.595049  210.2340 2.044163  212.3596 2.023701  -2.125610      2.876451 
1 1 1 2  8  20 o 364.8958 2.199603  1333.137       11.34159  1395.241       22.68317  1271.033       22.68317  373.4057 3.037336  356.3860 3.182388  17.01968       4.399205 
1 1 1 2  8  21 o 103.8290 1.475254  107.8905       2.164918  103.5930       4.329836  112.1880       4.329836  101.7594 2.127486  105.8985 2.044333  -4.139053      2.950508 
1 1 1 2  8  22 o 76.71521 1.960831  59.09904       2.116450  65.98154       4.232900  52.21654       4.232900  81.20096 2.606435  72.22947 2.930175  8.971489       3.921661 
1 1 1 2  8  23 o 238.3448 1.687254  568.4850       5.686950  561.9417       11.37390  575.0282       11.37390  236.9721 2.399839  239.7174 2.372356  -2.745255      3.374507 
1 1 1 2  8  24 o 132.1405 1.478366  174.7122       2.762694  174.7768       5.525389  174.6475       5.525389  132.1649 2.090338  132.1160 2.091112  0.4891968E-01  2.956732 
1 1 1 2  8  25 o 161.7120 1.563511  261.9551       3.570500  278.2082       7.140999  245.7021       7.140999  166.7373 2.141392  156.6867 2.278751  10.05061       3.127022 
1 1 1 2  8  26 o 63.15309 3.319277  40.37411       2.924255  47.98363       5.848510  32.76458       5.848510  69.17776 4.227162  57.12842 5.118741  12.04934       6.638555 
1 1 1 2  8  27 o 155.9161 1.812502  243.6179       3.990559  228.2535       7.981117  258.9824       7.981117  150.9890 2.642947  160.8432 2.481023  -9.854294      3.625003 
1 1 1 2  8  28 o 89.28439 2.731635  80.06966       3.441251  86.30592       6.882501  73.83340       6.882501  92.77675 3.709174  85.79203 4.011154  6.984718       5.463271 
1 1 1 2  8  29 o 110.7528 2.538365  123.0126       3.974402  126.7608       7.948804  119.2644       7.948804  112.4450 3.534531  109.0607 3.644212  3.384300       5.076730 
1 1 1 2  8  30 o 82.94653 3.622962  69.22892       4.249056  70.79606       8.498112  67.66177       8.498112  83.89120 5.064960  82.00185 5.181659  1.889343       7.245924 
1 1 1 2  8  31 o 47.81317 7.216568  24.28263       4.846832  17.19010       9.693664  31.37516       9.693664  40.19653 11.48287  55.42982 8.744088  -15.23329      14.43314 
1 1 1 2  8  32 o 28.94557 7.446995  -0.5331514     5.153798  -17.80403      10.30760  16.73773       10.30760  18.16865 8.847060  39.72248 11.98167  -21.55383      14.89399 
1 1 1 2  8  33 o 70.07388 5.507493  50.35859       5.444608  54.31683       10.88922  46.40034       10.88922  72.89822 7.468781  67.24954 8.096127  5.648682       11.01499 
1 1 1 2  8  34 o 40.52060 13.34876  17.61016       12.53714  17.61016       12.53714  ?              ?         40.52060 13.34876  ?        ?         ?              ?        
1 1 1 2  8  35 o 78.04269 6.905073  65.39992       7.415653  81.81452       14.83131  48.98532       14.83131  88.55911 8.373676  67.52626 10.98188  21.03285       13.81015 
1 1 1 2  8  36 o 95.89848 8.676253  96.77508       16.64079  96.77508       16.64079  ?              ?         95.89848 8.676253  ?        ?         ?              ?        
1 1 1 2  8  37 o 29.24140 13.41298  -6.753253      17.93328  -6.753253      17.93328  ?              ?         29.24140 13.41298  ?        ?         ?              ?        
1 1 1 2  8  38 o 21.35196 10.67153  -44.10617      19.03189  -44.10617      19.03189  ?              ?         21.35196 10.67153  ?        ?         ?              ?        
1 1 1 2  8  39 o 28.75871 13.83905  -19.80739      23.39404  -19.80739      23.39404  ?              ?         28.75871 13.83905  ?        ?         ?              ?        
1 1 1 2  9  0  o 348.4300 3.571201  1214.778       24.88040  1214.778       24.88040  1214.778       24.88040  348.4300 3.571201  348.4300 3.571201  0.000000       0.000000 
1 1 1 2  9  1  o 214.0756 1.265134  458.4457       3.828998  445.3269       7.657995  471.5645       7.657995  211.0115 1.814592  217.1396 1.763380  -6.128098      2.530267 
1 1 1 2  9  2  o 238.6806 1.422341  570.0037       4.798364  591.9921       9.596727  548.0151       9.596727  243.2868 1.972307  234.0743 2.049932  9.212509       2.844682 
1 1 1 2  9  3  o 191.8442 1.134481  370.0395       3.053504  423.6777       6.107008  316.4012       6.107008  205.8238 1.483552  177.8645 1.716758  27.95929       2.268962 
1 1 1 2  9  4  o 286.9073 1.612567  826.0456       6.510911  731.8716       13.02182  920.2195       13.02182  270.4955 2.407032  303.3193 2.146554  -32.82382      3.225135 
1 1 1 2  9  5  o 408.3685 2.221749  1668.619       12.82795  1710.964       25.65590  1626.274       25.65590  413.5532 3.101887  403.1838 3.181663  10.36938       4.443499 
1 1 1 2  9  6  o 413.7316 2.222977  1712.450       13.00567  1686.988       26.01133  1737.912       26.01133  410.6544 3.167058  416.8087 3.120296  -6.154236      4.445954 
1 1 1 2  9  7  o 144.3240 1.005350  208.3168       2.051826  211.1603       4.103651  205.4734       4.103651  145.3091 1.412042  143.3389 1.431450  1.970200       2.010699 
1 1 1 2  9  8  o 403.3833 2.047611  1627.566       11.68086  1636.937       23.36173  1618.196       23.36173  404.5448 2.887410  402.2218 2.904086  2.322968       4.095222 
1 1 1 2  9  9  o 351.4935 1.810388  1235.700       8.998951  1246.314       17.99790  1225.085       17.99790  353.0034 2.549254  349.9835 2.571250  3.019867       3.620776 
1 1 1 2  9  10 o 536.0723 2.660357  2875.141       20.16282  2955.372       40.32565  2794.910       40.32565  543.5555 3.709432  528.5891 3.814461  14.96649       5.320714 
1 1 1 2  9  11 o 207.5706 1.210897  430.8995       3.554343  425.1642       7.108687  436.6349       7.108687  206.1891 1.723827  208.9522 1.701032  -2.763138      2.421795 
1 1 1 2  9  12 o 348.1292 1.802878  1212.693       8.869703  1159.588       17.73941  1265.799       17.73941  340.5019 2.604891  355.7563 2.493196  -15.25443      3.605757 
1 1 1 2  9  13 o 428.7163 2.166421  1838.404       13.13492  1835.140       26.26983  1841.667       26.26983  428.3357 3.066500  429.0969 3.061060  -0.7612610     4.332841 
1 1 1 2  9  14 o 359.1025 1.871012  1290.000       9.499791  1321.279       18.99958  1258.722       18.99958  363.4575 2.613728  354.7474 2.677903  8.710114       3.742023 
1 1 1 2  9  15 o 268.7271 1.479420  722.2587       5.622325  724.6660       11.24465  719.8515       11.24465  269.1750 2.088725  268.2792 2.095700  0.8958130      2.958839 
1 1 1 2  9  16 o 385.2382 1.995844  1484.568       10.87306  1500.611       21.74612  1468.525       21.74612  387.3204 2.807252  383.1559 2.837764  4.164459       3.991688 
1 1 1 2  9  17 o 147.7044 1.169555  218.3983       2.439572  231.8078       4.879144  204.9887       4.879144  152.2437 1.602412  143.1651 1.704027  9.078659       2.339110 
1 1 1 2  9  18 o 230.7524 1.500277  532.6508       4.895300  542.2959       9.790600  523.0055       9.790600  232.8424 2.102410  228.6625 2.140841  4.179901       3.000555 
1 1 1 2  9  19 o 225.0709 1.447756  506.9787       4.604490  483.5523       9.208981  530.4050       9.208981  219.8667 2.094219  230.2751 1.999560  -10.40842      2.895513 
1 1 1 2  9  20 o 340.3735 2.054288  1159.427       9.887537  1140.395       19.77507  1178.459       19.77507  337.5778 2.928966  343.1693 2.881242  -5.591492      4.108576 
1 1 1 2  9  21 o 411.8436 2.419185  1698.298       14.08813  1731.708       28.17625  1664.887       28.17625  415.8999 3.387384  407.7874 3.454772  8.112488       4.838370 
1 1 1 2  9  22 o 261.7832 1.709956  686.7315       6.317038  738.4633       12.63408  634.9996       12.63408  271.6638 2.325314  251.9025 2.507731  19.76132       3.419912 
1 1 1 2  9  23 o 109.4194 1.660291  119.8137       2.568821  117.5195       5.137642  122.1078       5.137642  108.3711 2.370393  110.4678 2.325403  -2.096664      3.320582 
1 1 1 2  9  24 o 111.1887 1.737104  123.7719       2.730382  127.8594       5.460764  119.6844       5.460764  113.0268 2.415695  109.3506 2.496907  3.676178       3.474209 
1 1 1 2  9  25 o 169.7549 1.638864  288.8228       3.925934  310.6819       7.851868  266.9635       7.851868  176.1934 2.228196  163.3165 2.403881  12.87692       3.277728 
1 1 1 2  9  26 o 29.58041 5.643871  8.837390       2.633445  14.12044       5.266891  3.554343       5.266891  36.78376 7.419388  22.37705 8.506809  14.40671       11.28774 
1 1 1 2  9  27 o 85.96288 2.610417  74.18884       3.166597  68.56652       6.333194  79.81117       6.333194  82.69267 3.829356  89.23308 3.548681  -6.540405      5.220834 
1 1 1 2  9  28 o 190.1584 1.827505  362.2522       4.911457  377.2128       9.822913  347.2917       9.822913  194.0921 2.530477  186.2247 2.637382  7.867416       3.655010 
1 1 1 2  9  29 o 239.1177 1.892640  572.7825       6.397818  554.7038       12.79564  590.8611       12.79564  235.3374 2.718572  242.8980 2.633952  -7.560593      3.785279 
1 1 1 2  9  30 o 50.79656 5.890100  30.50273       4.039027  4.911457       8.078053  56.09401       8.078053  26.97563 10.46292  74.61749 5.412976  -47.64187      11.78020 
1 1 1 2  9  31 o 45.90843 7.361930  22.68318       4.701427  17.80403       9.402855  27.56232       9.402855  40.77789 11.19398  51.03898 9.564873  -10.26109      14.72386 
1 1 1 2  9  32 o 36.38161 8.676802  12.76332       5.493076  18.41796       10.98615  7.108687       10.98615  41.39277 12.34652  31.37046 12.19471  10.02231       17.35360 
1 1 1 2  9  33 o 32.23730 7.655373  -2.423416      6.026228  -29.21024      12.05246  24.36341       12.05246  17.53896 8.726821  46.93565 12.58020  -29.39668      15.31075 
1 1 1 2  9  34 o 64.10390 10.18201  43.33068       13.05413  43.33068       13.05413  ?              ?         64.10390 10.18201  ?        ?         ?              ?        
1 1 1 2  9  35 o 107.9733 4.577489  119.9268       6.963282  108.2136       13.92656  131.6400       13.92656  102.5492 6.790189  113.3974 6.140601  -10.84823      9.154979 
1 1 1 2  9  36 o 67.90171 11.30185  50.37474       15.34830  50.37474       15.34830  ?              ?         67.90171 11.30185  ?        ?         ?              ?        
1 1 1 2  9  37 f 39.14721 15.70944  14.57281       18.74108  14.57281       18.74108  ?              ?         39.14721 15.70944  ?        ?         ?              ?        
1 1 1 2  9  38 o 62.84834 16.75750  52.47504       21.45531  52.47504       21.45531  ?              ?         62.84834 16.75750  ?        ?         ?              ?        
1 1 1 2  9  39 o 45.93726 16.84466  28.91943       20.25976  28.91943       20.25976  ?              ?         45.93726 16.84466  ?        ?         ?              ?        
1 1 1 2  10 0  o 239.6085 2.630368  574.4142       12.60176  574.4142       12.60176  574.4142       12.60176  239.6085 2.630368  239.6085 2.630368  0.000000       0.000000 
1 1 1 2  10 1  o 722.3574 3.487060  5224.756       35.60806  5397.368       71.21613  5052.144       71.21613  734.3053 4.849217  710.4096 5.012328  23.89569       6.974120 
1 1 1 2  10 2  o 259.1378 1.490267  674.3558       5.428452  759.7247       10.85690  588.9871       10.85690  275.6095 1.969617  242.6661 2.237005  32.94341       2.980534 
1 1 1 2  10 3  o 160.5328 1.011254  257.8514       2.294167  269.1607       4.588334  246.5422       4.588334  164.0552 1.398412  157.0103 1.461157  7.044830       2.022507 
1 1 1 2  10 4  o 139.4520 1.015990  194.5034       2.003357  198.5585       4.006714  190.4482       4.006714  140.9060 1.421769  137.9981 1.451728  2.907944       2.031980 
1 1 1 2  10 5  f 52.65510 1.063157  28.88712       0.7431809 40.22871       1.486362  17.54553       1.486362  63.42479 1.171751  41.88541 1.774319  21.53939       2.126314 
1 1 1 2  10 6  o 396.5597 2.233869  1577.676       12.47251  1748.705       24.94503  1406.648       24.94503  418.1237 2.982972  374.9957 3.326042  43.12805       4.467737 
1 1 1 2  10 7  f 580.1172 3.021778  3367.628       24.78347  3272.096       49.56694  3463.158       49.56694  571.8835 4.333657  588.3510 4.212361  -16.46753      6.043556 
1 1 1 2  10 8  o 103.5059 0.9497336 107.1796       1.389425  103.0113       2.778851  111.3479       2.778851  101.4923 1.368996  105.5194 1.316748  -4.027107      1.899467 
1 1 1 2  10 9  o 585.7380 2.891227  3432.639       23.94335  3524.067       47.88670  3341.212       47.88670  593.5424 4.033975  577.9335 4.142925  15.60889       5.782454 
1 1 1 2  10 10 o 130.9623 0.9718120 172.9673       1.777172  204.5040       3.554343  141.4306       3.554343  143.0027 1.242754  118.9220 1.494402  24.08075       1.943624 
1 1 1 2  10 11 o 574.8534 2.842200  3306.024       23.10323  3366.157       46.20646  3245.891       46.20646  580.0837 3.982742  569.6230 4.055881  10.46063       5.684400 
1 1 1 2  10 12 o 423.1403 2.135787  1791.001       12.77948  1820.470       25.55896  1761.533       25.55896  426.6224 2.995501  419.6581 3.045212  6.964264       4.271574 
1 1 1 2  10 13 o 50.06024 1.472840  25.20353       1.033991  28.95174       2.067982  21.45531       2.067982  53.80395 1.921775  46.31653 2.232445  7.487419       2.945680 
1 1 1 2  10 14 o 352.1943 1.832730  1240.724       9.128201  1230.675       18.25640  1250.773       18.25640  350.7677 2.602349  353.6210 2.581352  -2.853271      3.665460 
1 1 1 2  10 15 o 465.2011 2.379760  2165.128       15.65527  2193.708       31.31054  2136.548       31.31054  468.2729 3.343193  462.1293 3.387638  6.143616       4.759520 
1 1 1 2  10 16 o 76.11121 1.285978  58.24277       1.373269  66.66010       2.746538  49.82543       2.746538  81.64084 1.682086  70.58159 1.945648  11.05925       2.571956 
1 1 1 2  10 17 o 261.4069 1.665072  683.5487       6.155477  686.6992       12.31095  680.3983       12.31095  262.0095 2.349334  260.8043 2.360190  1.205170       3.330145 
1 1 1 2  10 18 o 359.5206 2.110069  1293.329       10.72766  1275.622       21.45531  1311.036       21.45531  357.0580 3.004458  361.9832 2.963578  -4.925201      4.220138 
1 1 1 2  10 19 o 119.9470 1.391302  143.9671       2.358792  149.4440       4.717583  138.4901       4.717583  122.2300 1.929797  117.6639 2.004686  4.566116       2.782604 
1 1 1 2  10 20 o 56.51016 2.245063  32.16681       1.777172  37.25598       3.554343  27.07763       3.554343  61.01305 2.912773  52.00727 3.417160  9.005772       4.490126 
1 1 1 2  10 21 o 171.4852 1.447205  294.4128       3.505875  310.2942       7.011751  278.5313       7.011751  176.1157 1.990666  166.8546 2.101156  9.261124       2.894409 
1 1 1 2  10 22 o 175.8008 1.547524  309.3571       3.845154  321.7004       7.690307  297.0139       7.690307  179.3114 2.144399  172.2903 2.231788  7.021164       3.095049 
1 1 1 2  10 23 o 271.8703 1.845357  739.9820       7.092531  762.8591       14.18506  717.1050       14.18506  276.0777 2.569035  267.6630 2.649799  8.414673       3.690715 
1 1 1 2  10 24 o 110.3476 1.668055  121.9301       2.601133  127.3748       5.202266  116.4855       5.202266  112.8146 2.305670  107.8806 2.411123  4.934059       3.336110 
1 1 1 2  10 25 f 142.0960 1.616661  202.1290       3.247378  195.3596       6.494755  208.8985       6.494755  139.7140 2.324303  144.4780 2.247663  -4.763977      3.233322 
1 1 1 2  10 26 o 147.3046 1.714532  217.2512       3.570500  210.7079       7.140999  223.7944       7.140999  145.0837 2.460994  149.5256 2.387885  -4.441956      3.429065 
1 1 1 2  10 27 o 153.7867 1.850294  236.8647       4.022871  229.9660       8.045741  243.7634       8.045741  151.5438 2.654593  156.0296 2.578274  -4.485855      3.700589 
1 1 1 2  10 28 o 177.9988 1.867952  317.3221       4.701427  310.8435       9.402855  323.8007       9.402855  176.1790 2.668551  179.8187 2.614538  -3.639679      3.735904 
1 1 1 2  10 29 o 55.17849 5.111804  31.11666       3.925934  37.38523       7.851868  24.84809       7.851868  60.85875 6.450895  49.49822 7.931464  11.36053       10.22361 
1 1 1 2  10 30 o 72.90201 3.793320  53.57365       3.909778  55.02770       7.819556  52.11961       7.819556  73.89928 5.290685  71.90475 5.437441  1.994530       7.586640 
1 1 1 2  10 31 o 84.95296 3.985497  72.94482       4.782208  77.12925       9.564416  68.76039       9.564416  87.41576 5.470647  82.49017 5.797307  4.925591       7.970994 
1 1 1 2  10 32 o 61.39177 6.662933  39.59862       5.622325  44.33236       11.24465  34.86488       11.24465  65.65809 8.563035  57.12544 10.21044  8.532646       13.32587 
1 1 1 2  10 33 o 79.78232 5.600396  65.56149       6.317038  63.78431       12.63408  67.33865       12.63408  78.66856 8.029940  80.89608 7.808830  -2.227524      11.20079 
1 1 1 2  10 34 o 53.24359 13.53100  32.34452       14.44356  32.34452       14.44356  ?              ?         53.24359 13.53100  ?        ?         ?              ?        
1 1 1 2  10 35 o 46.74642 14.10438  25.30046       14.28200  25.30046       14.28200  ?              ?         46.74642 14.10438  ?        ?         ?              ?        
1 1 1 2  10 36 o 27.82738 12.60892  -4.265213      15.08980  -4.265213      15.08980  ?              ?         27.82738 12.60892  ?        ?         ?              ?        
1 1 1 2  10 37 o 50.41220 16.59972  32.69996       19.38733  32.69996       19.38733  ?              ?         50.41220 16.59972  ?        ?         ?              ?        
1 1 1 2  10 38 o 40.97084 16.80035  17.64247       22.00462  17.64247       22.00462  ?              ?         40.97084 16.80035  ?        ?         ?              ?        
1 1 1 2  11 0  o 98.71036 1.604933  97.51826       3.166597  97.51826       3.166597  97.51826       3.166597  98.71036 1.604933  98.71036 1.604933  0.000000       0.000000 
1 1 1 2  11 1  o 158.4388 1.003933  251.3244       2.245699  268.1267       4.491398  234.5221       4.491398  163.7413 1.371492  153.1364 1.466470  10.60495       2.007866 
1 1 1 2  11 2  o 525.4674 2.563251  2762.193       19.04805  2769.965       38.09610  2754.423       38.09610  526.2068 3.619879  524.7280 3.630081  1.478882       5.126501 
1 1 1 2  11 3  o 124.6425 0.9421342 156.1649       1.647923  133.8695       3.295846  178.4604       3.295846  115.6988 1.424322  133.5863 1.233602  -17.88750      1.884268 
1 1 1 2  11 4  o 881.0321 4.484135  7770.748       55.86781  7677.059       111.7356  7864.438       111.7356  875.7151 6.379679  886.3491 6.303139  -10.63403      8.968269 
1 1 1 2  11 5  o 339.8970 1.929524  1155.630       9.273605  1178.523       18.54721  1132.737       18.54721  343.2647 2.701591  336.5293 2.755661  6.735352       3.859049 
1 1 1 2  11 6  o 609.2220 3.206583  3713.271       27.62694  3708.958       55.25388  3717.585       55.25388  608.8680 4.537427  609.5761 4.532157  -0.7080688     6.413166 
1 1 1 2  11 7  f 332.6223 1.875767  1108.083       8.805079  1190.867       17.61016  1025.299       17.61016  345.0664 2.551705  320.1782 2.750056  24.88828       3.751534 
1 1 1 2  11 8  o 405.3657 2.162819  1644.142       12.39173  1579.744       24.78347  1708.541       24.78347  397.4225 3.118025  413.3090 2.998177  -15.88647      4.325638 
1 1 1 2  11 9  o 178.0367 1.130266  317.1605       2.843475  302.3454       5.686950  331.9757       5.686950  173.8760 1.635346  182.1974 1.560656  -8.321396      2.260532 
1 1 1 2  11 10 o 316.8365 1.699139  1004.328       7.609527  1041.358       15.21905  967.2985       15.21905  322.6802 2.358226  310.9928 2.446849  11.68735       3.398279 
1 1 1 2  11 11 o 445.6902 2.258266  1986.943       14.23353  2002.873       28.46706  1971.013       28.46706  447.4773 3.180839  443.9031 3.206450  3.574188       4.516531 
1 1 1 2  11 12 o 495.6110 2.477931  2457.198       17.36781  2458.507       34.73563  2455.890       34.73563  495.7430 3.503391  495.4790 3.505257  0.2640076      4.955863 
1 1 1 2  11 13 o 347.4743 1.828608  1207.944       8.982796  1244.182       17.96559  1171.705       17.96559  352.6888 2.546947  342.2598 2.624555  10.42902       3.657215 
1 1 1 2  11 14 o 487.8236 2.463628  2380.796       16.99622  2384.415       33.99245  2377.177       33.99245  488.1945 3.481445  487.4527 3.486744  0.7418518      4.927255 
1 1 1 2  11 15 o 200.8383 1.325352  403.4180       3.764373  403.8057       7.528745  403.0302       7.528745  200.9349 1.873430  200.7418 1.875231  0.1930542      2.650704 
1 1 1 2  11 16 o 291.0159 1.738955  848.4217       7.140999  783.3773       14.28200  913.4662       14.28200  279.8404 2.551811  302.1913 2.363073  -22.35086      3.477909 
1 1 1 2  11 17 o 236.2945 1.524608  558.9205       5.089174  528.6278       10.17835  589.2132       10.17835  229.8846 2.213796  242.7044 2.096861  -12.81987      3.049216 
1 1 1 2  11 18 o 171.3239 1.266958  293.5888       3.069660  295.2044       6.139321  291.9731       6.139321  171.7955 1.786811  170.8524 1.796674  0.9430237      2.533916 
1 1 1 2  11 19 o 160.4891 1.359631  257.6576       3.085816  259.8225       6.171633  255.4927       6.171633  161.1635 1.914711  159.8146 1.930873  1.348953       2.719263 
1 1 1 2  11 20 o 224.6703 1.510375  505.0399       4.798364  514.0873       9.596727  495.9925       9.596727  226.6838 2.116766  222.6568 2.155050  4.026978       3.020751 
1 1 1 2  11 21 o 119.8733 1.376470  144.0479       2.326479  131.1876       4.652959  156.9081       4.652959  114.5092 2.031697  125.2374 1.857656  -10.72822      2.752940 
1 1 1 2  11 22 o 127.8437 1.457332  163.5806       2.633445  157.4574       5.266891  169.7038       5.266891  125.4489 2.099217  130.2385 2.022018  -4.789574      2.914665 
1 1 1 2  11 23 o 140.0820 1.533513  196.3936       3.037348  191.7730       6.074697  201.0143       6.074697  138.4327 2.194097  141.7312 2.143034  -3.298523      3.067027 
1 1 1 2  11 24 o 101.0377 1.945127  102.2197       2.778851  99.94167       5.557701  104.4977       5.557701  99.91035 2.781344  102.1650 2.719964  -2.254631      3.890254 
1 1 1 2  11 25 o 166.9272 1.609514  278.9998       3.796685  291.5854       7.593370  266.4142       7.593370  170.6970 2.224225  163.1574 2.327008  7.539566       3.219028 
1 1 1 2  11 26 o 147.1981 1.756058  217.0896       3.651280  204.9564       7.302560  229.2229       7.302560  143.0767 2.551975  151.3195 2.412961  -8.242798      3.512116 
1 1 1 2  11 27 o 61.83834 3.774327  38.50000       3.295846  36.09274       6.591691  40.90726       6.591691  59.89193 5.502988  63.78476 5.167137  -3.892826      7.548655 
1 1 1 2  11 28 o 69.45174 4.295089  48.74297       4.200588  43.58917       8.401175  53.89677       8.401175  65.74139 6.389564  73.16208 5.741483  -7.420692      8.590178 
1 1 1 2  11 29 o 139.4939 2.143251  195.3758       4.216744  211.8389       8.433488  178.9127       8.433488  145.3949 2.900200  133.5929 3.156412  11.80200       4.286502 
1 1 1 2  11 30 o 74.45575 3.955130  56.04554       4.152120  51.08561       8.304239  61.00546       8.304239  71.12496 5.837781  77.78654 5.337839  -6.661575      7.910260 
1 1 1 2  11 31 o 125.3866 2.967658  158.4106       5.250735  146.3420       10.50147  170.4792       10.50147  120.5741 4.354780  130.1992 4.032848  -9.625114      5.935316 
1 1 1 2  11 32 o 32.37456 8.331635  6.010072       5.686950  -5.945447      11.37390  17.96559       11.37390  23.87719 10.85944  40.87193 12.63872  -16.99474      16.66327 
1 1 1 2  11 33 o 82.21875 5.851564  71.95930       6.478599  96.32271       12.95720  47.59590       12.95720  97.03496 6.676562  67.40253 9.611803  29.63242       11.70313 
1 1 1 2  11 34 o 79.40987 5.888522  66.01385       6.575536  73.76878       13.15107  58.25892       13.15107  84.29272 7.800835  74.52702 8.823023  9.765709       11.77704 
1 1 1 2  11 35 o 24.21595 11.47284  -14.54050      14.92824  -14.54050      14.92824  ?              ?         24.21595 11.47284  ?        ?         ?              ?        
1 1 1 2  11 36 f 36.40781 14.60446  11.63240       16.18842  11.63240       16.18842  ?              ?         36.40781 14.60446  ?        ?         ?              ?        
1 1 1 2  11 37 o 61.66185 14.83179  47.53127       18.09484  47.53127       18.09484  ?              ?         61.66185 14.83179  ?        ?         ?              ?        
1 1 1 2  11 38 o 39.24915 16.75995  14.57281       23.29711  14.57281       23.29711  ?              ?         39.24915 16.75995  ?        ?         ?              ?        
1 1 1 2  12 0  o 189.8083 2.230784  360.4427       8.465800  360.4427       8.465800  360.4427       8.465800  189.8083 2.230784  189.8083 2.230784  0.000000       0.000000 
1 1 1 2  12 1  o 328.6453 1.710790  1080.456       7.948804  1111.799       15.89761  1049.113       15.89761  333.4138 2.384066  323.8767 2.454269  9.537018       3.421580 
1 1 1 2  12 2  o 327.8317 1.729008  1075.124       8.013429  1043.103       16.02686  1107.146       16.02686  322.9479 2.481338  332.7155 2.408493  -9.767609      3.458016 
1 1 1 2  12 3  o 288.3785 1.557608  831.9749       6.349350  802.3446       12.69870  861.6052       12.69870  283.2411 2.241677  293.5159 2.163205  -10.27481      3.115216 
1 1 1 2  12 4  o 274.4046 1.615983  753.2623       6.268569  777.9165       12.53714  728.6081       12.53714  278.8969 2.247630  269.9123 2.322447  8.984619       3.231965 
1 1 1 2  12 5  o 374.3953 2.112548  1402.415       11.18003  1452.660       22.36005  1352.169       22.36005  381.1056 2.933577  367.6851 3.040652  13.42044       4.225096 
1 1 1 2  12 6  o 721.5737 3.737997  5209.537       38.14457  5227.664       76.28914  5191.410       76.28914  722.8298 5.277116  720.3177 5.295520  2.512146       7.475994 
1 1 1 2  12 7  o 445.1377 2.376528  1981.950       14.96055  1992.403       29.92111  1971.497       29.92111  446.3118 3.352041  443.9636 3.369771  2.348267       4.753055 
1 1 1 2  12 8  o 312.8583 1.800249  978.9631       7.964961  970.6912       15.92992  987.2350       15.92992  311.5364 2.556671  314.1803 2.535156  -2.643951      3.600497 
1 1 1 2  12 9  o 600.9585 3.140921  3613.620       26.68989  3538.866       53.37978  3688.375       53.37978  594.7389 4.487665  607.1781 4.395727  -12.43921      6.281843 
1 1 1 2  12 10 f 152.0724 1.014275  231.2908       2.181074  235.3622       4.362149  227.2195       4.362149  153.4110 1.421720  150.7338 1.446971  2.677246       2.028549 
1 1 1 2  12 11 o 30.88078 2.090653  9.596727       0.9047420 11.08309       1.809484  8.110365       1.809484  33.28740 2.717972  28.47417 3.177413  4.813223       4.181306 
1 1 1 2  12 12 o 677.5082 3.298433  4594.053       31.60134  4530.107       63.20269  4658.000       63.20269  672.7890 4.697066  682.2274 4.632084  -9.438354      6.596866 
1 1 1 2  12 13 o 342.3103 1.792160  1172.045       8.675831  1174.355       17.35166  1169.734       17.35166  342.6478 2.531996  341.9728 2.536994  0.6749268      3.584319 
1 1 1 2  12 14 o 726.2477 3.918615  5281.189       40.24486  5220.006       80.48972  5342.372       80.48972  722.0355 5.573807  730.4600 5.509523  -8.424561      7.837230 
1 1 1 2  12 15 o 235.2954 1.481420  553.9121       4.927613  536.0273       9.855226  571.7969       9.855226  231.4949 2.128605  239.0959 2.060936  -7.600983      2.962839 
1 1 1 2  12 16 o 109.9944 1.238902  121.2031       1.922577  130.8645       3.845154  111.5418       3.845154  114.3861 1.680778  105.6027 1.820576  8.783485       2.477803 
1 1 1 2  12 17 o 92.02589 1.266586  84.72263       1.647923  82.39615       3.295846  87.04910       3.295846  90.76186 1.815656  93.28993 1.766453  -2.528069      2.533172 
1 1 1 2  12 18 o 358.3025 2.088410  1284.782       10.58225  1279.725       21.16450  1289.839       21.16450  357.5968 2.959268  359.0081 2.947635  -1.411316      4.176820 
1 1 1 2  12 19 o 56.89954 2.193639  32.45762       1.761016  29.88880       3.522031  35.02644       3.522031  54.64220 3.222812  59.15687 2.976857  -4.514668      4.387277 
1 1 1 2  12 20 o 181.8789 1.395521  331.1194       3.586656  315.9165       7.173312  346.3223       7.173312  177.6995 2.018382  186.0583 1.927705  -8.358826      2.791042 
1 1 1 2  12 21 o 223.0389 1.601485  498.4644       5.040706  460.9337       10.08141  535.9950       10.08141  214.6254 2.348606  231.4524 2.177859  -16.82697      3.202971 
1 1 1 2  12 22 o 19.92961 5.320131  2.746538       2.084138  4.039027       4.168275  1.454050       4.168275  21.58337 7.667181  18.27584 7.377636  3.307522       10.64026 
1 1 1 2  12 23 o 212.2990 1.662776  451.0946       4.992237  449.7860       9.984474  452.4033       9.984474  211.9908 2.354931  212.6072 2.348104  -0.6164093     3.325552 
1 1 1 2  12 24 o 101.9976 1.940167  104.2392       2.795006  98.13219       5.590013  110.3462       5.590013  99.00393 2.823127  104.9913 2.662131  -5.987396      3.880333 
1 1 1 2  12 25 f 103.4209 2.108509  107.4543       3.069660  95.57951       6.139321  119.3290       6.139321  97.67992 3.142570  109.1619 2.812026  -11.48196      4.217018 
1 1 1 2  12 26 o 132.8270 1.841642  176.7316       3.457407  183.7272       6.914814  169.7361       6.914814  135.4604 2.552338  130.1937 2.655588  5.266693       3.683283 
1 1 1 2  12 27 o 20.32198 6.215069  -1.130927      3.328158  1.292489       6.656316  -3.554343      6.656316  22.09077 9.169463  18.55319 8.392216  3.537575       12.43014 
1 1 1 2  12 28 o 64.74489 3.846584  42.19975       3.522031  42.36131       7.044063  42.03819       7.044063  64.86965 5.429398  64.62012 5.450364  0.2495346      7.693167 
1 1 1 2  12 29 o 41.38794 6.182157  18.45028       3.699748  28.85481       7.399497  8.045741       7.399497  53.36838 6.932473  29.40750 10.23802  23.96088       12.36431 
1 1 1 2  12 30 o 140.9068 2.427639  199.4633       4.830676  187.1846       9.661352  211.7419       9.661352  136.5498 3.537668  145.2638 3.325451  -8.714005      4.855277 
1 1 1 2  12 31 o 52.91612 7.123177  31.47210       5.202266  50.18087       10.40453  12.76332       10.40453  70.09671 7.421556  35.73553 12.16056  34.36118       14.24635 
1 1 1 2  12 32 f 65.47730 6.317709  44.54239       5.832355  48.40370       11.66471  40.68108       11.66471  68.42589 8.523608  62.52872 9.327482  5.897171       12.63542 
1 1 1 2  12 33 f 66.46198 6.245699  46.33571       5.800042  54.25220       11.60008  38.41922       11.60008  72.41763 8.009158  60.50633 9.585845  11.91130       12.49140 
1 1 1 2  12 34 o 49.01150 14.35181  27.95007       14.96055  27.95007       14.96055  ?              ?         49.01150 14.35181  ?        ?         ?              ?        
1 1 1 2  12 35 o 37.88181 14.41048  14.21737       15.12212  14.21737       15.12212  ?              ?         37.88181 14.41048  ?        ?         ?              ?        
1 1 1 2  12 36 o 47.54000 15.74787  28.07932       17.44860  28.07932       17.44860  ?              ?         47.54000 15.74787  ?        ?         ?              ?        
1 1 1 2  12 37 o 28.75456 13.48961  -11.24465      19.74276  -11.24465      19.74276  ?              ?         28.75456 13.48961  ?        ?         ?              ?        
1 1 1 2  12 38 o 50.15289 17.34075  36.02812       21.19681  36.02812       21.19681  ?              ?         50.15289 17.34075  ?        ?         ?              ?        
1 1 1 2  13 0  o 513.0731 5.124392  2633.898       52.57197  2633.898       52.57197  2633.898       52.57197  513.0731 5.124392  513.0731 5.124392  0.000000       0.000000 
1 1 1 2  13 1  o 430.1150 2.170593  1850.666       13.19954  1800.630       26.39908  1900.701       26.39908  424.2985 3.110909  435.9315 3.027893  -11.63306      4.341185 
1 1 1 2  13 2  o 565.6396 2.811398  3200.476       22.48930  3209.023       44.97860  3191.930       44.97860  566.3951 3.970603  564.8842 3.981223  1.510925       5.622795 
1 1 1 2  13 3  o 115.2746 1.011179  132.9163       1.647923  136.8099       3.295846  129.0227       3.295846  116.9635 1.408921  113.5858 1.450818  3.377693       2.022358 
1 1 1 2  13 4  o 357.2742 2.030702  1276.769       10.25913  1253.875       20.51826  1299.662       20.51826  354.0704 2.897483  360.4781 2.845978  -6.407745      4.061404 
1 1 1 2  13 5  o 300.6735 1.767882  904.5480       7.512590  941.6103       15.02518  867.4860       15.02518  306.8367 2.448400  294.5103 2.550875  12.32639       3.535764 
1 1 1 2  13 6  o 162.0992 1.158164  263.1345       2.649601  282.5057       5.299203  243.7634       5.299203  168.0743 1.576447  156.1241 1.697113  11.95020       2.316329 
1 1 1 2  13 7  o 190.3334 1.236472  362.3007       3.328158  359.4088       6.656316  365.1926       6.656316  189.5737 1.755601  191.0931 1.741642  -1.519394      2.472944 
1 1 1 2  13 8  o 791.2605 4.032654  6266.485       45.12400  6200.939       90.24801  6332.031       90.24801  787.1187 5.732808  795.4023 5.673105  -8.283630      8.065309 
1 1 1 2  13 9  o 99.45510 1.146756  99.47315       1.599455  114.2560       3.198909  84.69032       3.198909  106.8870 1.496397  92.02319 1.738100  14.86383       2.293512 
1 1 1 2  13 10 o 181.9251 1.224897  331.0709       3.150441  321.5065       6.300881  340.6353       6.300881  179.2965 1.757113  184.5538 1.707058  -5.257324      2.449795 
1 1 1 2  13 11 o 139.5663 1.106863  195.0204       2.181074  182.0793       4.362149  207.9614       4.362149  134.9302 1.616447  144.2025 1.512508  -9.272324      2.213725 
1 1 1 2  13 12 o 286.2599 1.544458  819.5994       6.252413  823.6383       12.50483  815.5602       12.50483  286.9654 2.178804  285.5544 2.189570  1.410980       3.088916 
1 1 1 2  13 13 o 617.8678 3.361567  3821.453       29.37180  3865.478       58.74360  3777.427       58.74360  621.4305 4.726482  614.3051 4.781305  7.125366       6.723133 
1 1 1 2  13 14 o 61.01115 1.582506  37.38523       1.357113  32.63534       2.714226  42.13512       2.714226  57.11851 2.375960  64.90380 2.090961  -7.785294      3.165012 
1 1 1 2  13 15 o 151.5569 1.183480  229.7398       2.536509  231.9694       5.073017  227.5103       5.073017  152.2925 1.665551  150.8214 1.681797  1.471100       2.366960 
1 1 1 2  13 16 o 199.5414 1.345966  398.3773       3.796685  385.2262       7.593370  411.5283       7.593370  196.2461 1.934655  202.8367 1.871794  -6.590622      2.691933 
1 1 1 2  13 17 o 97.17628 1.398987  94.46477       1.922577  93.93162       3.845154  94.99790       3.845154  96.90196 1.984043  97.45060 1.972873  -0.5486374     2.797973 
1 1 1 2  13 18 o 288.7775 1.752652  834.4791       7.157156  822.5074       14.31431  846.4508       14.31431  286.7047 2.496351  290.8503 2.460769  -4.145630      3.505303 
1 1 1 2  13 19 o 227.2522 1.518709  516.8177       4.879144  500.9363       9.758288  532.6992       9.758288  223.7580 2.180546  230.7464 2.114505  -6.988464      3.037418 
1 1 1 2  13 20 o 159.1786 1.330709  253.8609       2.988880  234.2636       5.977760  273.4583       5.977760  153.0229 1.953224  165.3344 1.807778  -12.31155      2.661419 
1 1 1 2  13 21 o 156.4290 1.416894  244.8458       3.134285  248.2224       6.268569  241.4692       6.268569  157.5083 1.989918  155.3497 2.017567  2.158569       2.833787 
1 1 1 2  13 22 o 85.52620 2.021549  73.34872       2.439572  67.66177       4.879144  79.03568       4.879144  82.20152 2.967794  88.85088 2.745692  -6.649361      4.043097 
1 1 1 2  13 23 o 220.6408 1.724261  487.2844       5.379983  481.5166       10.75997  493.0521       10.75997  219.3337 2.452876  221.9478 2.423986  -2.614075      3.448523 
1 1 1 2  13 24 o 180.5323 1.556720  326.1756       3.974402  328.5506       7.948804  323.8007       7.948804  181.1901 2.193499  179.8746 2.209541  1.315521       3.113440 
1 1 1 2  13 25 o 159.9559 1.642701  256.1227       3.715904  254.2002       7.431809  258.0453       7.431809  159.3549 2.331842  160.5569 2.314385  -1.201935      3.285402 
1 1 1 2  13 26 f 75.95236 3.015782  58.00043       3.231221  62.71801       6.462442  53.28284       6.462442  79.05798 4.087154  72.84675 4.435643  6.211235       6.031563 
1 1 1 2  13 27 o 98.22764 2.584338  96.82354       3.586656  91.99288       7.173312  101.6542       7.173312  95.76872 3.745122  100.6866 3.562199  -4.917831      5.168675 
1 1 1 2  13 28 o 72.62663 3.996249  53.18591       4.103651  54.44608       8.207302  51.92573       8.207302  73.49420 5.583640  71.75905 5.718653  1.735153       7.992498 
1 1 1 2  13 29 o 81.46146 3.974133  67.33865       4.539866  57.38649       9.079732  77.29082       9.079732  75.35295 6.024802  87.56996 5.184273  -12.21701      7.948266 
1 1 1 2  13 30 o 100.2879 3.658412  101.7673       5.169954  91.89594       10.33991  111.6387       10.33991  95.36637 5.421150  105.2094 4.913965  -9.843048      7.316825 
1 1 1 2  13 31 o 153.1547 2.666822  236.1700       5.767730  250.8074       11.53546  221.5325       11.53546  157.9333 3.652004  148.3760 3.887239  9.557297       5.333643 
1 1 1 2  13 32 o 57.37455 7.289163  36.07659       5.638482  47.66051       11.27696  24.49266       11.27696  67.84118 8.311297  46.90793 11.97706  20.93325       14.57833 
1 1 1 2  13 33 o 91.17577 5.062018  85.78893       6.527067  85.75661       13.05413  85.82124       13.05413  91.15805 7.160165  91.19350 7.157383  -0.3544617E-01 10.12404 
1 1 1 2  13 34 o 46.68629 13.19087  25.23584       12.86026  25.23584       12.86026  ?              ?         46.68629 13.19087  ?        ?         ?              ?        
1 1 1 2  13 35 o 107.2212 5.464409  120.9931       8.255772  132.3185       16.51154  109.6677       16.51154  112.5025 7.338298  101.9398 8.098669  10.56268       10.92882 
1 1 1 2  13 36 o 25.64935 12.28751  -17.83634      17.93328  -17.83634      17.93328  ?              ?         25.64935 12.28751  ?        ?         ?              ?        
1 1 1 2  13 37 o 35.07077 15.19127  7.464121       19.64583  7.464121       19.64583  ?              ?         35.07077 15.19127  ?        ?         ?              ?        
1 1 1 2  14 0  o 513.8413 5.123016  2641.911       52.63659  2641.911       52.63659  2641.911       52.63659  513.8413 5.123016  513.8413 5.123016  0.000000       0.000000 
1 1 1 2  14 1  o 667.5327 3.268774  4458.213       30.85816  4441.250       61.71633  4475.177       61.71633  666.2621 4.631536  668.8033 4.613937  -2.541260      6.537548 
1 1 1 2  14 2  o 342.1544 1.824202  1171.382       8.821234  1219.980       17.64247  1122.785       17.64247  349.2561 2.525721  335.0527 2.632790  14.20340       3.648404 
1 1 1 2  14 3  o 289.7903 1.695411  839.9883       6.947125  822.7336       13.89425  857.2430       13.89425  286.8132 2.422178  292.7675 2.372916  -5.954224      3.390822 
1 1 1 2  14 4  o 454.4954 2.345717  2066.544       15.07365  2014.925       30.14730  2118.162       30.14730  448.8167 3.358531  460.1741 3.275640  -11.35742      4.691434 
1 1 1 2  14 5  o 607.7603 3.139949  3696.275       26.98070  3795.134       53.96140  3597.416       53.96140  615.8934 4.380742  599.6272 4.499579  16.26617       6.279897 
1 1 1 2  14 6  o 216.9375 1.392996  471.2898       4.265213  505.4600       8.530425  437.1196       8.530425  224.8131 1.897226  209.0619 2.040167  15.75114       2.785991 
1 1 1 2  14 7  o 535.4490 2.873898  2868.517       21.76227  2867.256       43.52455  2869.777       43.52455  535.3312 4.065198  535.5667 4.063411  -0.2354126     5.747795 
1 1 1 2  14 8  o 321.1729 1.814425  1031.891       8.239614  1008.206       16.47923  1055.575       16.47923  317.4856 2.595272  324.8601 2.536358  -7.374481      3.628850 
1 1 1 2  14 9  f 312.9698 1.756745  981.4512       7.754931  899.2166       15.50986  1063.686       15.50986  299.8321 2.586425  326.1076 2.378028  -26.27557      3.513490 
1 1 1 2  14 10 o 310.8136 1.760604  966.2806       7.738775  971.3051       15.47755  961.2560       15.47755  311.6219 2.483386  310.0053 2.496336  1.616577       3.521208 
1 1 1 2  14 11 o 146.4283 1.239407  216.1203       2.536509  178.1372       5.073017  254.1032       5.073017  133.4585 1.900597  159.3982 1.591304  -25.93965      2.478813 
1 1 1 2  14 12 o 461.6075 2.596809  2132.558       16.94776  2075.769       33.89552  2189.346       33.89552  455.4563 3.721050  467.7587 3.623184  -12.30234      5.193619 
1 1 1 2  14 13 o 96.44438 1.285694  94.49707       1.712547  117.8427       3.425095  71.15150       3.425095  108.5475 1.577694  84.34125 2.030498  24.20627       2.571389 
1 1 1 2  14 14 o 167.5674 1.235576  282.1180       2.908099  244.2480       5.816198  319.9879       5.816198  156.2675 1.860975  178.8673 1.625842  -22.59981      2.471151 
1 1 1 2  14 15 f 402.1519 2.307198  1618.745       13.11876  1658.263       26.23752  1579.227       26.23752  407.0652 3.222766  397.2386 3.302489  9.826569       4.614397 
1 1 1 2  14 16 o 304.6082 1.830226  928.4108       7.884180  923.4507       15.76836  933.3706       15.76836  303.7940 2.595239  305.4223 2.581403  -1.628296      3.660452 
1 1 1 2  14 17 o 144.7213 1.244848  210.1263       2.536509  187.3462       5.073017  232.9064       5.073017  136.8510 1.853483  152.5916 1.662285  -15.74068      2.489697 
1 1 1 2  14 18 o 149.6999 1.298726  224.3437       2.746538  212.3235       5.493076  236.3638       5.493076  145.6852 1.885256  153.7147 1.786777  -8.029495      2.597453 
1 1 1 2  14 19 o 246.5836 1.635726  608.4874       5.703105  621.8163       11.40621  595.1587       11.40621  249.2863 2.287773  243.8809 2.338480  5.405380       3.271451 
1 1 1 2  14 20 o 185.2003 1.486792  343.2203       3.893622  349.4243       7.787243  337.0164       7.787243  186.8753 2.083540  183.5254 2.121571  3.349869       2.973585 
1 1 1 2  14 21 o 113.1831 1.534558  128.2149       2.455728  125.0483       4.911457  131.3815       4.911457  111.7842 2.196848  114.5819 2.143207  -2.797760      3.069117 
1 1 1 2  14 22 o 22.80368 5.050024  4.200587       2.116450  -0.6462443     4.232900  9.047421       4.232900  16.22987 7.041089  29.37749 7.241135  -13.14762      10.10005 
1 1 1 2  14 23 o 252.3980 1.820331  637.8593       6.494755  616.1939       12.98951  659.5246       12.98951  248.1061 2.617733  256.6899 2.530195  -8.583801      3.640661 
1 1 1 2  14 24 o 240.4718 1.644136  578.9380       5.590013  564.3328       11.18003  593.5430       11.18003  237.4350 2.354334  243.5085 2.295613  -6.073517      3.288271 
1 1 1 2  14 25 o 58.38510 3.609103  34.44482       2.956567  39.38859       5.913135  29.50105       5.913135  62.61886 4.721529  54.15134 5.459824  8.467518       7.218207 
1 1 1 2  14 26 o 58.55814 4.130735  35.25262       3.312002  25.20353       6.624004  45.30172       6.624004  49.97770 6.626960  67.13858 4.933083  -17.16088      8.261471 
1 1 1 2  14 27 o 95.03937 2.969034  90.70039       3.990559  90.63576       7.981117  90.76501       7.981117  95.00537 4.200350  95.07336 4.197347  -0.6799316E-01 5.938069 
1 1 1 2  14 28 f 74.22037 4.218705  55.90013       4.394461  63.75200       8.788922  48.04826       8.788922  79.50993 5.526934  68.93080 6.375178  10.57912       8.437410 
1 1 1 2  14 29 o 92.54600 3.398529  86.33824       4.442930  91.05581       8.885859  81.62065       8.885859  95.09478 4.672107  89.99722 4.936741  5.097565       6.797058 
1 1 1 2  14 30 o 119.0105 3.183999  143.4986       5.315359  164.3722       10.63072  122.6248       10.63072  127.7802 4.159768  110.2408 4.821589  17.53937       6.367998 
1 1 1 2  14 31 o 42.88075 8.577508  19.87201       5.783886  10.59841       11.56777  29.14562       11.56777  34.29266 12.70588  51.46885 11.52629  -17.17619      17.15502 
1 1 1 2  14 32 o 30.15956 12.46375  4.362149       12.21402  4.362149       12.21402  ?              ?         30.15956 12.46375  ?        ?         ?              ?        
1 1 1 2  14 33 o 72.21162 9.933736  55.41545       14.34662  55.41545       14.34662  ?              ?         72.21162 9.933736  ?        ?         ?              ?        
1 1 1 2  14 34 o 44.67772 14.64481  23.42635       15.08980  23.42635       15.08980  ?              ?         44.67772 14.64481  ?        ?         ?              ?        
1 1 1 2  14 35 o 35.36897 14.37356  10.24297       15.96223  10.24297       15.96223  ?              ?         35.36897 14.37356  ?        ?         ?              ?        
1 1 1 2  14 36 o 59.02877 15.01396  44.17080       17.77172  44.17080       17.77172  ?              ?         59.02877 15.01396  ?        ?         ?              ?        
1 1 1 2  14 37 o 68.10178 15.84621  61.65170       21.19681  61.65170       21.19681  ?              ?         68.10178 15.84621  ?        ?         ?              ?        
1 1 1 2  15 0  o 364.3217 3.774730  1328.000       27.49769  1328.000       27.49769  1328.000       27.49769  364.3217 3.774730  364.3217 3.774730  0.000000       0.000000 
1 1 1 2  15 1  o 365.4632 1.938166  1335.965       10.01679  1351.232       20.03357  1320.697       20.03357  367.5519 2.725271  363.3744 2.756602  4.177551       3.876333 
1 1 1 2  15 2  o 473.1058 2.390685  2239.123       15.99454  2266.152       31.98909  2212.094       31.98909  475.9624 3.360464  470.2492 3.401291  5.713135       4.781371 
1 1 1 2  15 3  o 477.1011 2.674754  2277.317       18.04637  2302.116       36.09274  2252.517       36.09274  479.7001 3.762011  474.5022 3.803222  5.197968       5.349507 
1 1 1 2  15 4  o 656.1898 3.216662  4309.690       29.84033  4438.729       59.68066  4180.651       59.68066  666.0223 4.480380  646.3574 4.616692  19.66486       6.433323 
1 1 1 2  15 5  o 501.6110 2.501754  2517.945       17.73941  2603.330       35.47881  2432.560       35.47881  510.1221 3.477483  493.0999 3.597528  17.02216       5.003508 
1 1 1 2  15 6  o 494.2590 2.690837  2444.468       18.80571  2494.147       37.61142  2394.787       37.61142  499.2848 3.766530  489.2333 3.843914  10.05142       5.381674 
1 1 1 2  15 7  o 218.9396 1.335885  479.4325       4.135963  472.7600       8.271927  486.1049       8.271927  217.4158 1.902329  220.4634 1.876032  -3.047638      2.671770 
1 1 1 2  15 8  o 154.0209 1.284090  237.3655       2.795006  227.0579       5.590013  247.6731       5.590013  150.6747 1.854993  157.3671 1.776106  -6.692337      2.568181 
1 1 1 2  15 9  o 375.5394 2.318248  1410.977       12.31095  1432.691       24.62191  1389.264       24.62191  378.4304 3.253162  372.6484 3.303638  5.782013       4.636495 
1 1 1 2  15 10 o 228.7677 1.543277  523.5063       4.992237  513.6027       9.984474  533.4100       9.984474  226.6032 2.203075  230.9323 2.161775  -4.329132      3.086553 
1 1 1 2  15 11 o 121.0226 1.248894  146.7136       2.132606  158.1683       4.265213  135.2589       4.265213  125.7551 1.695841  116.2902 1.833866  9.464905       2.497787 
1 1 1 2  15 12 o 304.5987 1.931710  928.2814       8.320395  942.9996       16.64079  913.5632       16.64079  307.0147 2.710097  302.1827 2.753432  4.832031       3.863420 
1 1 1 2  15 13 o 282.5162 1.670267  798.5156       6.672472  783.5066       13.34494  813.5245       13.34494  279.8599 2.384218  285.1725 2.339802  -5.312622      3.340534 
1 1 1 2  15 14 o 441.6104 2.507942  1952.708       15.65527  2022.938       31.31054  1882.477       31.31054  449.5620 3.482338  433.6588 3.610043  15.90329       5.015883 
1 1 1 2  15 15 o 218.3995 1.396778  477.1867       4.313681  485.2002       8.627361  469.1733       8.627361  220.2341 1.958680  216.5649 1.991865  3.669159       2.793556 
1 1 1 2  15 16 o 124.3849 1.249222  154.7755       2.197231  157.3928       4.394461  152.1582       4.394461  125.4370 1.751661  123.3328 1.781547  2.104187       2.498445 
1 1 1 2  15 17 o 250.0045 1.613691  625.5483       5.703105  605.2401       11.40621  645.8566       11.40621  245.9429 2.318873  254.0661 2.244733  -8.123154      3.227383 
1 1 1 2  15 18 o 186.1971 1.392788  346.8554       3.667436  344.0928       7.334872  349.6182       7.334872  185.4552 1.977532  186.9390 1.961836  -1.483749      2.785576 
1 1 1 2  15 19 o 241.2154 1.620534  582.4438       5.525389  561.2955       11.05078  603.5922       11.05078  236.8317 2.333045  245.5991 2.249760  -8.767395      3.241067 
1 1 1 2  15 20 o 74.00015 2.208404  55.10848       2.294167  62.78263       4.588334  47.43433       4.588334  79.18538 2.897211  68.81493 3.333822  10.37045       4.416809 
1 1 1 2  15 21 f 218.2897 1.670537  477.1221       5.153798  496.7680       10.30760  457.4763       10.30760  222.7896 2.313302  213.7897 2.410685  8.999893       3.341073 
1 1 1 2  15 22 o 173.0531 1.605579  299.8736       3.925934  285.3492       7.851868  314.3978       7.851868  168.8566 2.325011  177.2496 2.214918  -8.393005      3.211158 
1 1 1 2  15 23 o 174.5993 1.625498  305.4958       4.006714  326.2564       8.013429  284.7353       8.013429  180.5445 2.219240  168.6541 2.375700  11.89041       3.250996 
1 1 1 2  15 24 o 219.9877 1.630630  484.4570       5.073017  486.3958       10.14603  482.5183       10.14603  220.4284 2.301436  219.5471 2.310674  0.8813019      3.261261 
1 1 1 2  15 25 o 116.5248 2.120826  136.1637       3.489719  127.6009       6.979438  144.7264       6.979438  112.8506 3.092336  120.1990 2.903284  -7.348427      4.241651 
1 1 1 2  15 26 o 188.5682 1.654127  356.0482       4.410617  349.6505       8.821234  362.4461       8.821234  186.8717 2.360238  190.2646 2.318149  -3.392853      3.308253 
1 1 1 2  15 27 o 117.9652 2.539757  139.7342       4.232900  132.6416       8.465800  146.8267       8.465800  114.9590 3.682096  120.9714 3.499092  -6.012398      5.079515 
1 1 1 2  15 28 o 102.1037 3.183761  105.7579       4.539866  86.69366       9.079732  124.8221       9.079732  92.76798 4.893785  111.4394 4.073843  -18.67142      6.367522 
1 1 1 2  15 29 o 66.51193 5.283843  45.96413       4.830676  58.12967       9.661352  33.79858       9.661352  75.65732 6.384943  57.36655 8.420719  18.29077       10.56769 
1 1 1 2  15 30 o 113.5423 3.008442  129.9436       4.830676  129.1196       9.661352  130.7675       9.661352  113.1795 4.268155  113.9052 4.240962  -0.7256927     6.016885 
1 1 1 2  15 31 o 61.98866 6.451448  40.85880       5.444608  33.63702       10.88922  48.08057       10.88922  55.76582 10.13771  68.21149 7.981953  -12.44567      12.90290 
1 1 1 2  15 32 o 54.58656 11.78900  33.44314       12.50483  33.44314       12.50483  ?              ?         54.58656 11.78900  ?        ?         ?              ?        
1 1 1 2  15 33 o 39.41030 13.88079  16.77004       13.63575  16.77004       13.63575  ?              ?         39.41030 13.88079  ?        ?         ?              ?        
1 1 1 2  15 34 o 22.37122 10.86547  -21.93999      15.34830  -21.93999      15.34830  ?              ?         22.37122 10.86547  ?        ?         ?              ?        
1 1 1 2  15 35 o 56.83248 14.48171  40.09946       16.51154  40.09946       16.51154  ?              ?         56.83248 14.48171  ?        ?         ?              ?        
1 1 1 2  15 36 o 57.48300 15.25721  42.97524       17.83634  42.97524       17.83634  ?              ?         57.48300 15.25721  ?        ?         ?              ?        
1 1 1 2  15 37 o 47.26869 16.52337  32.08603       19.29039  32.08603       19.29039  ?              ?         47.26869 16.52337  ?        ?         ?              ?        
1 1 1 2  16 0  o 54.34065 3.113396  29.82417       3.360470  29.82417       3.360470  29.82417       3.360470  54.34065 3.113396  54.34065 3.113396  0.000000       0.000000 
1 1 1 2  16 1  o 320.2837 1.725564  1027.141       7.803400  1094.253       15.60680  960.0282       15.60680  330.7607 2.359228  309.8067 2.518796  20.95407       3.451129 
1 1 1 2  16 2  o 631.9728 3.087856  3997.021       27.59463  3930.005       55.18926  4064.036       55.18926  626.6707 4.403370  637.2750 4.330098  -10.60425      6.175712 
1 1 1 2  16 3  o 553.7332 2.742803  3068.626       21.47146  3161.201       42.94293  2976.052       42.94293  562.0923 3.819918  545.3741 3.937016  16.71826       5.485606 
1 1 1 2  16 4  o 420.1483 2.191657  1765.927       13.02182  1784.668       26.04365  1747.186       26.04365  422.3786 3.082974  417.9180 3.115880  4.460632       4.383313 
1 1 1 2  16 5  o 428.8074 2.207860  1840.504       13.37726  1929.524       26.75451  1751.483       26.75451  439.1873 3.045911  418.4274 3.197032  20.75992       4.415720 
1 1 1 2  16 6  o 350.8939 2.227095  1231.806       11.05078  1250.321       22.10155  1213.291       22.10155  353.5322 3.125819  348.2557 3.173179  5.276520       4.454191 
1 1 1 2  16 7  o 123.9310 1.262918  153.6123       2.213387  154.9694       4.426773  152.2552       4.426773  124.4785 1.778128  123.3834 1.793909  1.095055       2.525836 
1 1 1 2  16 8  o 640.1859 3.679786  4103.764       33.31390  4060.353       66.62779  4147.176       66.62779  636.7953 5.231492  643.5764 5.176370  -6.781128      7.359572 
1 1 1 2  16 9  o 174.3008 1.370010  303.8964       3.376626  309.4864       6.753253  298.3064       6.753253  175.9043 1.919581  172.6973 1.955229  3.207092       2.740020 
1 1 1 2  16 10 o 538.1230 3.165326  2899.262       24.08876  2904.965       48.17751  2893.559       48.17751  538.6529 4.472037  537.5931 4.480853  1.059753       6.330652 
1 1 1 2  16 11 o 184.8559 1.378820  341.9117       3.602812  354.3034       7.205624  329.5200       7.205624  188.2076 1.914275  181.5042 1.984975  6.703476       2.757639 
1 1 1 2  16 12 o 294.7917 1.885797  870.2002       7.851869  819.5994       15.70374  920.8011       15.70374  286.2092 2.743401  303.3742 2.588179  -17.16498      3.771594 
1 1 1 2  16 13 o 215.7601 1.493612  465.7967       4.556022  479.3517       9.112044  452.2417       9.112044  218.9014 2.081313  212.6189 2.142812  6.282440       2.987224 
1 1 1 2  16 14 o 98.84847 1.191116  97.77676       1.664079  101.7188       3.328158  93.83466       3.328158  100.8425 1.650177  96.85447 1.718123  3.988007       2.382232 
1 1 1 2  16 15 o 209.6789 1.461814  440.1731       4.329836  464.2942       8.659673  416.0520       8.659673  215.4308 2.009850  203.9270 2.123229  11.50381       2.923627 
1 1 1 2  16 16 o 85.87767 1.396840  73.78494       1.696391  73.05791       3.392782  74.51196       3.392782  85.45438 1.985143  86.30096 1.965669  -0.8465805     2.793680 
1 1 1 2  16 17 f 144.2948 1.332469  208.5430       2.714226  222.9220       5.428452  194.1641       5.428452  149.2773 1.818245  139.3123 1.948303  9.964981       2.664939 
1 1 1 2  16 18 o 76.72554 1.772729  58.93748       1.922577  61.07008       3.845154  56.80487       3.845154  78.11531 2.461204  75.33578 2.552010  2.779533       3.545459 
1 1 1 2  16 19 o 221.8507 1.606892  492.6159       5.040706  482.3244       10.08141  502.9073       10.08141  219.5313 2.296122  224.1702 2.248606  -4.638901      3.213784 
1 1 1 2  16 20 o 139.0413 1.536473  193.4694       3.021192  194.5842       6.042384  192.3546       6.042384  139.4422 2.166627  138.6405 2.179156  0.8017578      3.072945 
1 1 1 2  16 21 o 180.7829 1.522965  327.0481       3.893622  324.6731       7.787243  329.4230       7.787243  180.1261 2.161609  181.4398 2.145958  -1.313705      3.045931 
1 1 1 2  16 22 o 270.9283 1.729095  734.8928       6.624004  719.9161       13.24801  749.8695       13.24801  268.1644 2.470128  273.6923 2.420238  -5.527924      3.458191 
1 1 1 2  16 23 o 116.7319 1.980751  136.6483       3.263534  126.8254       6.527067  146.4713       6.527067  112.5245 2.900288  120.9394 2.698487  -8.414925      3.961502 
1 1 1 2  16 24 o 107.9411 2.299857  116.8733       3.505875  109.7646       7.011751  123.9820       7.011751  104.6483 3.350152  111.2340 3.151803  -6.585709      4.599715 
1 1 1 2  16 25 o 59.78706 3.604229  36.02812       3.037348  32.66764       6.074697  39.38859       6.074697  56.97669 5.330861  62.59743 4.852193  -5.620735      7.208457 
1 1 1 2  16 26 o 104.6024 2.709268  109.8615       4.006714  112.8343       8.013429  106.8888       8.013429  106.0234 3.779087  103.1814 3.883174  2.841934       5.418537 
1 1 1 2  16 27 o 120.6772 2.627133  146.4066       4.475242  136.1637       8.950483  156.6496       8.950483  116.4333 3.843611  124.9212 3.582453  -8.487900      5.254266 
1 1 1 2  16 28 o 224.2467 1.966942  504.3290       6.236257  491.3395       12.47251  517.3185       12.47251  221.3504 2.817368  227.1429 2.745521  -5.792496      3.933885 
1 1 1 2  16 29 o 81.05912 4.898877  67.41943       5.557701  56.48175       11.11540  78.35712       11.11540  74.31239 7.478836  87.80585 6.329534  -13.49347      9.797753 
1 1 1 2  16 30 o 30.86317 8.607792  6.607848       5.573857  4.782208       11.14771  8.433488       11.14771  29.53007 12.00812  32.19627 12.33619  -2.666201      17.21558 
1 1 1 2  16 31 o 34.13682 12.92470  10.37222       12.11708  10.37222       12.11708  ?              ?         34.13682 12.92470  ?        ?         ?              ?        
1 1 1 2  16 32 o 30.90132 12.85255  4.782208       13.11876  4.782208       13.11876  ?              ?         30.90132 12.85255  ?        ?         ?              ?        
1 1 1 2  16 33 o 48.16206 13.59596  27.56232       13.66807  27.56232       13.66807  ?              ?         48.16206 13.59596  ?        ?         ?              ?        
1 1 1 2  16 34 o 82.89717 10.13445  75.02896       16.80235  75.02896       16.80235  ?              ?         82.89717 10.13445  ?        ?         ?              ?        
1 1 1 2  16 35 o 70.53884 13.82286  60.42384       18.80571  60.42384       18.80571  ?              ?         70.53884 13.82286  ?        ?         ?              ?        
1 1 1 2  16 36 o 30.63228 14.16832  -4.911457      20.51826  -4.911457      20.51826  ?              ?         30.63228 14.16832  ?        ?         ?              ?        
1 1 1 2  17 0  o 207.6840 2.786069  431.6266       11.56777  431.6266       11.56777  431.6266       11.56777  207.6840 2.786069  207.6840 2.786069  0.000000       0.000000 
1 1 1 2  17 1  o 433.8408 2.454202  1883.107       15.05749  1891.202       30.11498  1875.013       30.11498  434.7737 3.463294  432.9080 3.478220  1.865723       4.908403 
1 1 1 2  17 2  o 392.1635 2.203145  1538.934       12.21402  1489.722       24.42803  1588.145       24.42803  385.8891 3.165162  398.4378 3.065476  -12.54874      4.406290 
1 1 1 2  17 3  o 300.8580 1.982146  905.4691       8.433488  900.4122       16.86698  910.5259       16.86698  300.0176 2.810997  301.6985 2.795337  -1.680817      3.964293 
1 1 1 2  17 4  o 406.8688 2.316526  1656.276       13.32879  1672.609       26.65758  1639.942       26.65758  408.8761 3.259860  404.8616 3.292184  4.014526       4.633051 
1 1 1 2  17 5  f 275.4444 1.681005  759.2886       6.543223  793.2325       13.08645  725.3445       13.08645  281.6060 2.323538  269.2827 2.429872  12.32330       3.362009 
1 1 1 2  17 6  o 331.8891 1.941370  1101.960       9.112044  1100.166       18.22409  1103.753       18.22409  331.6190 2.747745  332.1593 2.743275  -0.5403442     3.882739 
1 1 1 2  17 7  f 193.7738 1.404207  375.7587       3.845154  358.9241       7.690307  392.5934       7.690307  189.4299 2.029856  198.1177 1.940843  -8.687805      2.808414 
1 1 1 2  17 8  o 578.0820 3.350211  3346.738       27.38460  3277.331       54.76920  3416.144       54.76920  572.0789 4.786858  584.0852 4.688460  -12.00635      6.700423 
1 1 1 2  17 9  o 294.7084 1.930477  868.9563       8.045742  863.6086       16.09148  874.3039       16.09148  293.8011 2.738499  295.6157 2.721689  -1.814575      3.860955 
1 1 1 2  17 10 o 288.9293 1.891060  835.5453       7.722619  868.0676       15.44524  803.0231       15.44524  294.5573 2.621771  283.3012 2.725940  11.25613       3.782120 
1 1 1 2  17 11 o 118.7482 1.318108  141.0590       2.213387  138.9748       4.426773  143.1431       4.426773  117.8706 1.877810  119.6257 1.850260  -1.755096      2.636216 
1 1 1 2  17 12 o 44.50553 2.891961  20.03357       1.793328  23.97566       3.586656  16.09148       3.586656  48.93429 3.664767  40.07677 4.474732  8.857525       5.783922 
1 1 1 2  17 13 o 97.25412 1.456639  94.62632       2.003357  93.67310       4.006714  95.57951       4.006714  96.76406 2.070353  97.74419 2.049592  -0.9801254     2.913278 
1 1 1 2  17 14 o 154.8846 1.401759  240.0313       3.069660  233.9081       6.139321  246.1544       6.139321  152.9079 2.007523  156.8612 1.956927  -3.953354      2.803518 
1 1 1 2  17 15 o 81.63110 1.473919  66.80550       1.696391  60.81159       3.392782  72.79942       3.392782  77.95975 2.175983  85.30245 1.988678  -7.342697      2.947837 
1 1 1 2  17 16 o 130.0927 1.372511  170.2531       2.504197  195.4566       5.008393  145.0495       5.008393  139.7794 1.791535  120.4059 2.079796  19.37351       2.745022 
1 1 1 2  17 17 o 172.3730 1.360038  297.4824       3.312002  313.0085       6.624004  281.9564       6.624004  176.8766 1.872493  167.8694 1.972964  9.007217       2.720077 
1 1 1 2  17 18 o 191.8256 1.518644  368.2300       4.119807  368.9085       8.239614  367.5514       8.239614  192.0025 2.145705  191.6487 2.149666  0.3537445      3.037288 
1 1 1 2  17 19 o 44.40952 3.526645  19.80739       2.213387  20.64750       4.426773  18.96727       4.426773  45.35540 4.880095  43.46365 5.092501  1.891750       7.053290 
1 1 1 2  17 20 o 237.7876 1.667729  566.0292       5.606169  583.9463       11.21234  548.1121       11.21234  241.5551 2.320866  234.0202 2.395592  7.534927       3.335458 
1 1 1 2  17 21 o 185.3917 1.497921  344.0605       3.925934  333.5913       7.851868  354.5296       7.851868  182.5682 2.150393  188.2152 2.085875  -5.647034      2.995841 
1 1 1 2  17 22 o 182.6140 1.570239  333.8014       4.055182  332.0726       8.110365  335.5300       8.110365  182.1407 2.226401  183.0874 2.214890  -0.9466400     3.140477 
1 1 1 2  17 23 o 150.8783 1.856826  228.1081       3.958246  239.5304       7.916492  216.6857       7.916492  154.6636 2.559262  147.0930 2.690982  7.570602       3.713651 
1 1 1 2  17 24 o 200.4360 1.647584  402.2870       4.669115  412.4331       9.338230  392.1410       9.338230  202.9670 2.300430  197.9050 2.359271  5.061981       3.295169 
1 1 1 2  17 25 o 200.9785 1.710955  404.5328       4.862988  404.4197       9.725976  404.6458       9.725976  200.9504 2.419995  201.0067 2.419317  -0.5627441E-01 3.421910 
1 1 1 2  17 26 o 281.6955 1.792623  795.0258       7.140999  804.8326       14.28200  785.2191       14.28200  283.4361 2.519439  279.9548 2.550769  3.481293       3.585246 
1 1 1 2  17 27 o 36.21080 6.362563  10.42069       4.491398  27.88544       8.982796  -7.044063      8.982796  52.16800 8.609488  20.25360 9.370461  31.91440       12.72513 
1 1 1 2  17 28 o 145.0623 2.362663  211.3542       4.846832  209.4478       9.693664  213.2606       9.693664  144.4052 3.356411  145.7194 3.326141  -1.314194      4.725327 
1 1 1 2  17 29 o 49.93391 7.290620  27.14226       5.073017  35.67268       10.14603  18.61184       10.14603  58.68033 8.645175  41.18750 11.74195  17.49284       14.58124 
1 1 1 2  17 30 o 53.47218 11.36926  31.60134       11.79396  31.60134       11.79396  ?              ?         53.47218 11.36926  ?        ?         ?              ?        
1 1 1 2  17 31 o 80.55179 5.693752  67.67793       6.462442  61.26396       12.92488  74.09191       12.92488  76.57051 8.439858  84.53306 7.644870  -7.962547      11.38750 
1 1 1 2  17 32 o 27.68944 12.31167  -2.067982      13.76500  -2.067982      13.76500  ?              ?         27.68944 12.31167  ?        ?         ?              ?        
1 1 1 2  17 33 o 28.17466 12.42912  -0.2908099     13.66807  -0.2908099     13.66807  ?              ?         28.17466 12.42912  ?        ?         ?              ?        
1 1 1 2  17 34 o 22.41243 10.97470  -26.01133      16.57616  -26.01133      16.57616  ?              ?         22.41243 10.97470  ?        ?         ?              ?        
1 1 1 2  17 35 o 23.64316 11.64621  -29.75955      19.22577  -29.75955      19.22577  ?              ?         23.64316 11.64621  ?        ?         ?              ?        
1 1 1 2  18 0  f 56.38596 3.700109  32.21527       4.135963  32.21527       4.135963  32.21527       4.135963  56.38596 3.700109  56.38596 3.700109  -0.000000      0.000000 
1 1 1 2  18 1  o 230.8793 1.494353  533.2000       4.879144  529.1448       9.758288  537.2551       9.758288  230.0011 2.121357  231.7575 2.105280  -1.756424      2.988705 
1 1 1 2  18 2  o 184.6201 1.256413  340.9585       3.279690  332.7835       6.559380  349.1335       6.559380  182.4061 1.798016  186.8341 1.755403  -4.428009      2.512827 
1 1 1 2  18 3  o 259.8569 1.714895  675.5838       6.300881  691.0613       12.60176  660.1062       12.60176  262.8350 2.397277  256.8788 2.452861  5.956146       3.429791 
1 1 1 2  18 4  o 235.9547 1.481954  556.9979       4.943769  541.8759       9.887537  572.1201       9.887537  232.7502 2.124066  239.1591 2.067146  -6.408920      2.963908 
1 1 1 2  18 5  o 429.4482 2.453044  1845.819       14.89593  1809.387       29.79186  1882.251       29.79186  425.2065 3.503223  433.6899 3.434696  -8.483429      4.906089 
1 1 1 2  18 6  o 185.2096 1.339170  343.2203       3.505875  330.6832       7.011751  355.7575       7.011751  181.8250 1.928159  188.5942 1.858952  -6.769150      2.678339 
1 1 1 2  18 7  o 210.7495 1.355217  444.2768       4.039027  440.1893       8.078053  448.3643       8.078053  209.7798 1.925365  211.7193 1.907728  -1.939499      2.710435 
1 1 1 2  18 8  o 190.6261 1.367717  363.7224       3.683592  382.2212       7.367185  345.2237       7.367185  195.4782 1.884400  185.7740 1.982835  9.704193       2.735434 
1 1 1 2  18 9  o 299.3009 1.962468  897.7302       8.288082  966.9106       16.57616  828.5497       16.57616  310.8579 2.666196  287.7439 2.880368  23.11401       3.924936 
1 1 1 2  18 10 o 326.2519 2.092616  1066.012       9.645196  1121.751       19.29039  1010.274       19.29039  334.7942 2.880933  317.7097 3.035852  17.08453       4.185233 
1 1 1 2  18 11 o 126.6261 1.287170  160.8987       2.294167  142.9169       4.588334  178.8804       4.588334  119.5258 1.919391  133.7265 1.715567  -14.20065      2.574341 
1 1 1 2  18 12 o 195.6180 1.391779  383.1582       3.845154  360.3135       7.690307  406.0030       7.690307  189.7789 2.026123  201.4572 1.908671  -11.67825      2.783558 
1 1 1 2  18 13 o 205.1649 1.575819  421.1736       4.572178  422.2883       9.144357  420.0588       9.144357  205.4366 2.225591  204.8932 2.231493  0.5433350      3.151637 
1 1 1 2  18 14 o 146.3288 1.414472  214.3592       2.924255  203.4377       5.848510  225.2808       5.848510  142.5969 2.050714  150.0606 1.948716  -7.463699      2.828944 
1 1 1 2  18 15 o 154.5728 1.316188  239.1104       2.875787  230.5477       5.751574  247.6731       5.751574  151.8029 1.894421  157.3426 1.827724  -5.539612      2.632376 
1 1 1 2  18 16 o 45.07801 3.332347  22.74780       1.744860  9.467479       3.489719  36.02812       3.489719  30.17002 5.996429  59.98600 2.908778  -29.81598      6.664694 
1 1 1 2  18 17 o 158.5204 1.426534  252.2453       3.182753  223.8590       6.365506  280.6316       6.365506  149.5669 2.127980  167.4739 1.900447  -17.90703      2.853069 
1 1 1 2  18 18 o 51.63346 2.869311  27.51385       2.003357  18.32102       4.006714  36.70667       4.006714  42.73146 4.688250  60.53546 3.309394  -17.80400      5.738622 
1 1 1 2  18 19 o 104.9470 1.743844  110.3301       2.584977  116.6471       5.169954  104.0130       5.169954  107.9566 2.394460  101.9373 2.535850  6.019272       3.487689 
1 1 1 2  18 20 o 127.9621 1.651818  163.9199       2.988880  166.7957       5.977760  161.0441       5.977760  129.0858 2.315421  126.8384 2.356447  2.247391       3.303636 
1 1 1 2  18 21 o 167.7240 1.539422  281.5848       3.651280  278.2728       7.302560  284.8968       7.302560  166.7366 2.189849  168.7113 2.164218  -1.974670      3.078844 
1 1 1 2  18 22 o 193.1545 1.674105  373.5616       4.572178  365.3219       9.144357  381.8011       9.144357  191.0216 2.393539  195.2875 2.341255  -4.265823      3.348209 
1 1 1 2  18 23 o 200.4859 1.567043  402.3840       4.442930  399.1851       8.885859  405.5829       8.885859  199.6881 2.224934  201.2837 2.207297  -1.595596      3.134085 
1 1 1 2  18 24 o 119.2279 1.984312  142.4807       3.344314  147.4083       6.688628  137.5531       6.688628  121.2944 2.757189  117.1614 2.854450  4.132927       3.968624 
1 1 1 2  18 25 o 98.02871 2.913669  96.56506       4.039027  97.90601       8.078053  95.22410       8.078053  98.71267 4.091701  97.34475 4.149199  1.367920       5.827338 
1 1 1 2  18 26 o 46.32321 7.016541  22.94167       4.459085  21.48762       8.918171  24.39572       8.918171  44.76513 10.18714  47.88129 9.651399  -3.116169      14.03308 
1 1 1 2  18 27 o 102.5194 3.445003  107.2119       4.911457  84.98112       9.822913  129.4427       9.822913  91.67711 5.357342  113.3616 4.332557  -21.68449      6.890005 
1 1 1 2  18 28 o 50.20720 7.561594  27.44922       5.202266  26.26983       10.40453  28.62862       10.40453  49.03716 10.89501  51.37724 10.48854  -2.340076      15.12319 
1 1 1 2  18 29 o 129.7398 3.135587  170.1077       5.751574  174.6798       11.50315  165.5355       11.50315  131.5018 4.373760  127.9777 4.494200  3.524109       6.271173 
1 1 1 2  18 30 o 25.37779 11.32198  -2.940411      11.72933  -2.940411      11.72933  ?              ?         25.37779 11.32198  ?        ?         ?              ?        
1 1 1 2  18 31 o 35.93539 13.01021  13.11876       12.05246  13.11876       12.05246  ?              ?         35.93539 13.01021  ?        ?         ?              ?        
1 1 1 2  18 32 o 63.86605 10.52349  44.62317       13.44188  44.62317       13.44188  ?              ?         63.86605 10.52349  ?        ?         ?              ?        
1 1 1 2  18 33 o 47.47343 14.58897  27.98238       15.18674  27.98238       15.18674  ?              ?         47.47343 14.58897  ?        ?         ?              ?        
1 1 1 2  18 34 o 109.2276 7.987268  127.3748       17.44860  127.3748       17.44860  ?              ?         109.2276 7.987268  ?        ?         ?              ?        
1 1 1 2  18 35 o 33.47167 14.53338  7.270248       18.06253  7.270248       18.06253  ?              ?         33.47167 14.53338  ?        ?         ?              ?        
1 1 1 2  19 0  o 224.5095 3.059650  504.4906       13.73269  504.4906       13.73269  504.4906       13.73269  224.5095 3.059650  224.5095 3.059650  0.000000       0.000000 
1 1 1 2  19 1  o 25.90119 3.394795  6.995593       1.195552  9.144357       2.391104  4.846832       2.391104  30.22300 3.955768  21.57937 5.518192  8.643635       6.789591 
1 1 1 2  19 2  o 283.7147 1.752073  805.4465       7.027907  783.3126       14.05581  827.5804       14.05581  279.8140 2.511635  287.6154 2.443508  -7.801453      3.504146 
1 1 1 2  19 3  o 451.5786 2.669130  2041.469       17.04469  2068.596       34.08938  2014.344       34.08938  454.5820 3.749531  448.5751 3.799741  6.006897       5.338260 
1 1 1 2  19 4  o 322.1073 2.110504  1038.321       9.612884  1020.517       19.22577  1056.125       19.22577  319.3436 3.010201  324.8709 2.958986  -5.527344      4.221008 
1 1 1 2  19 5  o 280.0094 1.702488  784.7829       6.737096  818.3715       13.47419  751.1943       13.47419  286.0072 2.355569  274.0117 2.458690  11.99551       3.404976 
1 1 1 2  19 6  o 137.7947 1.206234  190.3513       2.342635  208.4138       4.685271  172.2887       4.685271  144.3488 1.622899  131.2406 1.784994  13.10828       2.412468 
1 1 1 2  19 7  f 85.53749 1.443608  73.23563       1.744860  69.79438       3.489719  76.67688       3.489719  83.52595 2.089003  87.54903 1.993008  -4.023087      2.887216 
1 1 1 2  19 8  o 178.7555 1.335701  319.6486       3.376626  320.3110       6.753253  318.9862       6.753253  178.9408 1.887008  178.5702 1.890924  0.3705597      2.671403 
1 1 1 2  19 9  o 264.5484 1.641193  700.3026       6.139321  713.6799       12.27864  686.9254       12.27864  267.0767 2.298711  262.0201 2.343073  5.056641       3.282386 
1 1 1 2  19 10 o 301.5873 1.950814  910.2836       8.320395  910.4290       16.64079  910.1382       16.64079  301.6115 2.758647  301.5632 2.759088  0.4824829E-01  3.901628 
1 1 1 2  19 11 o 149.9536 1.386950  225.0061       2.940411  231.2262       5.880823  218.7860       5.880823  152.0276 1.934130  147.8796 1.988383  4.148026       2.773901 
1 1 1 2  19 12 o 203.7751 1.485730  415.4704       4.281368  410.4944       8.562737  420.4465       8.562737  202.5541 2.113691  204.9961 2.088512  -2.441940      2.971460 
1 1 1 2  19 13 f 55.57461 2.612921  30.95510       2.051826  29.46874       4.103651  32.44146       4.103651  54.23734 3.783050  56.91187 3.605268  -2.674534      5.225842 
1 1 1 2  19 14 o 168.6426 1.510643  284.5898       3.602812  283.5074       7.205624  285.6723       7.205624  168.3216 2.140433  168.9635 2.132302  -0.6418762     3.021285 
1 1 1 2  19 15 o 221.0362 1.607511  488.9807       5.024549  481.7751       10.04910  496.1863       10.04910  219.4063 2.290066  222.6662 2.256539  -3.259933      3.215023 
1 1 1 2  19 16 o 80.08745 1.997054  64.22052       2.261855  63.88124       4.523710  64.55981       4.523710  79.87563 2.831721  80.29926 2.816782  -0.4236374     3.994109 
1 1 1 2  19 17 o 309.3105 2.087093  958.0409       9.128201  977.3476       18.25640  938.7344       18.25640  312.4315 2.921665  306.1897 2.981224  6.241791       4.174185 
1 1 1 2  19 18 o 62.19269 2.449118  39.59862       2.084138  51.05330       4.168275  28.14394       4.168275  71.40171 2.918890  52.98366 3.933548  18.41805       4.898237 
1 1 1 2  19 19 o 131.2169 1.698764  172.4341       3.150441  179.3974       6.300881  165.4708       6.300881  133.8702 2.353354  128.5635 2.450494  5.306702       3.397528 
1 1 1 2  19 20 o 158.0465 1.510719  250.0157       3.376626  249.5149       6.753253  250.5166       6.753253  157.8881 2.138620  158.2050 2.134336  -0.3169098     3.021438 
1 1 1 2  19 21 o 16.45148 5.289519  -3.505875      2.714226  -5.234579      5.428452  -1.777172      5.428452  15.31026 7.160270  17.59269 7.787592  -2.282433      10.57904 
1 1 1 2  19 22 o 222.4888 1.540447  495.5401       4.846832  499.7407       9.693664  491.3395       9.693664  223.4328 2.169258  221.5448 2.187744  1.888000       3.080893 
1 1 1 2  19 23 o 42.58516 5.523159  19.41964       3.166597  27.14226       6.333194  11.69702       6.333194  51.84984 6.107245  33.32047 9.204494  18.52937       11.04632 
1 1 1 2  19 24 o 231.9228 1.675686  538.9354       5.493076  559.3890       10.98615  518.4818       10.98615  236.3323 2.324302  227.5132 2.414399  8.819138       3.351373 
1 1 1 2  19 25 o 149.1089 2.193602  223.1805       4.620646  235.1683       9.241293  211.1926       9.241293  153.1287 3.017493  145.0890 3.184698  8.039658       4.387204 
1 1 1 2  19 26 o 122.1515 2.631077  150.1225       4.539866  158.4268       9.079732  141.8183       9.079732  125.5507 3.615963  118.7524 3.822968  6.798309       5.262155 
1 1 1 2  19 27 o 38.85983 7.768514  16.39845       4.459085  16.09148       8.918171  16.70542       8.918171  38.52063 11.01712  39.19903 10.95547  -0.6784058     15.53703 
1 1 1 2  19 28 o 109.7511 3.318383  122.2856       5.121486  137.0684       10.24297  107.5027       10.24297  116.4858 4.396660  103.0164 4.971524  13.46942       6.636766 
1 1 1 2  19 29 o 48.95244 11.22385  26.75451       10.75997  26.75451       10.75997  ?              ?         48.95244 11.22385  ?        ?         ?              ?        
1 1 1 2  19 30 o 42.90604 12.72787  21.00294       11.69702  21.00294       11.69702  ?              ?         42.90604 12.72787  ?        ?         ?              ?        
1 1 1 2  19 31 o 44.24986 13.01616  23.00630       12.27864  23.00630       12.27864  ?              ?         44.24986 13.01616  ?        ?         ?              ?        
1 1 1 2  19 32 o 90.92154 7.711870  87.14604       14.02350  87.14604       14.02350  ?              ?         90.92154 7.711870  ?        ?         ?              ?        
1 1 1 2  19 33 o 93.98270 8.629637  94.99790       16.22073  94.99790       16.22073  ?              ?         93.98270 8.629637  ?        ?         ?              ?        
1 1 1 2  19 34 o 53.79071 15.60725  38.96853       17.77172  38.96853       17.77172  ?              ?         53.79071 15.60725  ?        ?         ?              ?        
1 1 1 2  20 0  o 83.80856 2.996365  70.53757       5.008393  70.53757       5.008393  70.53757       5.008393  83.80856 2.996365  83.80856 2.996365  0.000000       0.000000 
1 1 1 2  20 1  o 176.8158 1.253544  312.7499       3.134285  308.0323       6.268569  317.4675       6.268569  175.4818 1.786103  178.1498 1.759353  -2.668076      2.507087 
1 1 1 2  20 2  o 342.0111 2.125246  1171.043       10.27528  1208.897       20.55057  1133.189       20.55057  347.5451 2.956533  336.4771 3.053784  11.06796       4.250492 
1 1 1 2  20 3  o 37.38206 3.045674  14.24969       1.567142  10.50147       3.134285  17.99790       3.134285  32.36868 4.841540  42.39545 3.696487  -10.02678      6.091349 
1 1 1 2  20 4  o 125.6666 1.429300  158.1360       2.536509  148.3777       5.073017  167.8943       5.073017  121.7840 2.082793  129.5492 1.957950  -7.765205      2.858600 
1 1 1 2  20 5  o 195.8120 1.324972  383.6753       3.667436  397.0525       7.334872  370.2980       7.334872  199.2278 1.840826  192.3961 1.906190  6.831696       2.649944 
1 1 1 2  20 6  o 305.6820 1.861179  935.0833       8.045742  941.1578       16.09148  929.0084       16.09148  306.6757 2.623534  304.6884 2.640646  1.987244       3.722357 
1 1 1 2  20 7  o 89.36308 1.475895  80.10198       1.857952  71.95930       3.715904  88.24466       3.715904  84.80713 2.190797  93.91904 1.978249  -9.111908      2.951790 
1 1 1 2  20 8  o 231.3163 1.546366  535.4942       5.056861  519.1281       10.11372  551.8604       10.11372  227.7787 2.220077  234.8539 2.153194  -7.075226      3.092731 
1 1 1 2  20 9  o 173.3098 1.411987  300.6974       3.457407  285.4784       6.914814  315.9165       6.914814  168.9190 2.046783  177.7005 1.945638  -8.781418      2.823974 
1 1 1 2  20 10 o 421.5212 2.496367  1779.482       14.87978  1749.480       29.75955  1809.484       29.75955  417.9624 3.560075  425.0800 3.500465  -7.117523      4.992733 
1 1 1 2  20 11 o 189.4659 1.665012  359.3441       4.459085  372.4629       8.918171  346.2254       8.918171  192.9279 2.311270  186.0038 2.397308  6.924072       3.330024 
1 1 1 2  20 12 o 127.0857 1.456717  162.3042       2.601133  141.0428       5.202266  183.5657       5.202266  118.7207 2.190969  135.4507 1.920354  -16.73001      2.913435 
1 1 1 2  20 13 o 115.5822 1.453169  133.6918       2.374948  136.4222       4.749896  130.9614       4.749896  116.7634 2.033983  114.4011 2.075984  2.362289       2.906337 
1 1 1 2  20 14 o 134.5990 1.553614  181.3361       2.956567  176.5862       5.913135  186.0861       5.913135  132.8345 2.225753  136.3634 2.168153  -3.528915      3.107227 
1 1 1 2  20 15 o 211.0324 1.613206  445.6985       4.814519  446.7486       9.629039  444.6484       9.629039  211.2812 2.278726  210.7836 2.284106  0.4976196      3.226411 
1 1 1 2  20 16 o 168.2654 1.527743  283.3458       3.635124  287.8372       7.270248  278.8544       7.270248  169.6001 2.143351  166.9308 2.177623  2.669250       3.055486 
1 1 1 2  20 17 o 141.5321 1.529628  200.8366       3.053504  183.9534       6.107008  217.7197       6.107008  135.5677 2.252383  147.4966 2.070221  -11.92882      3.059255 
1 1 1 2  20 18 o 312.3275 1.902025  976.8306       8.401175  973.8901       16.80235  979.7709       16.80235  311.8568 2.693921  312.7982 2.685813  -0.9414368     3.804051 
1 1 1 2  20 19 o 250.5476 1.734290  628.9088       6.139321  597.5497       12.27864  660.2678       12.27864  244.2895 2.513134  256.8057 2.390648  -12.51617      3.468579 
1 1 1 2  20 20 o 63.77458 2.858762  40.90726       2.568821  44.94629       5.137642  36.86823       5.137642  66.94122 3.837428  60.60794 4.238423  6.333282       5.717525 
1 1 1 2  20 21 o 43.80928 5.443269  19.83970       3.279690  22.26311       6.559380  17.41628       6.559380  46.92640 6.989008  40.69216 8.346883  6.234234       10.88654 
1 1 1 2  20 22 o 181.7361 1.735140  330.8286       4.459085  325.3517       8.918171  336.3055       8.918171  180.2293 2.474119  183.2429 2.433428  -3.013672      3.470279 
1 1 1 2  20 23 o 67.02295 3.620928  45.73794       3.376626  55.09232       6.753253  36.38355       6.753253  74.00144 4.562920  60.04446 5.623544  13.95699       7.241856 
1 1 1 2  20 24 o 196.2071 1.793322  385.7755       4.976081  386.5187       9.952163  385.0323       9.952163  196.3965 2.533691  196.0177 2.538587  0.3787537      3.586644 
1 1 1 2  20 25 o 218.2848 1.737619  478.5600       5.347671  435.5363       10.69534  521.5837       10.69534  208.4299 2.565693  228.1398 2.344033  -19.70990      3.475237 
1 1 1 2  20 26 o 46.19452 7.158080  23.10323       4.701427  15.08980       9.402855  31.11666       9.402855  37.51380 11.46955  54.87523 8.567485  -17.36143      14.31616 
1 1 1 2  20 27 f 67.46729 5.016817  47.03043       4.733739  54.86614       9.467479  39.19472       9.467479  73.27434 6.460296  61.66025 7.677133  11.61409       10.03363 
1 1 1 2  20 28 o 59.01851 9.416879  36.77130       11.11540  36.77130       11.11540  ?              ?         59.01851 9.416879  ?        ?         ?              ?        
1 1 1 2  20 29 o 105.0005 3.873970  112.7211       5.735418  102.8821       11.47084  122.5602       11.47084  100.3152 5.717395  109.6857 5.228955  -9.370499      7.747940 
1 1 1 2  20 30 o 88.16088 5.147958  81.21675       6.397818  88.40622       12.79564  74.02729       12.79564  92.23835 6.936181  84.08341 7.608895  8.154938       10.29592 
1 1 1 2  20 31 o 44.00518 14.61340  23.29711       15.02518  23.29711       15.02518  ?              ?         44.00518 14.61340  ?        ?         ?              ?        
1 1 1 2  20 32 o 127.4397 4.562905  169.2352       8.223458  168.1851       16.44692  170.2854       16.44692  127.0277 6.473752  127.8518 6.432026  -0.8240280     9.125811 
1 1 1 2  20 33 o 36.58947 14.88187  13.63575       17.12547  13.63575       17.12547  ?              ?         36.58947 14.88187  ?        ?         ?              ?        
1 1 1 2  20 34 o 38.01530 15.25567  17.06085       17.67478  17.06085       17.67478  ?              ?         38.01530 15.25567  ?        ?         ?              ?        
1 1 1 2  21 0  o 82.80980 3.210110  68.92195       5.299203  68.92195       5.299203  68.92195       5.299203  82.80980 3.210110  82.80980 3.210110  0.000000       0.000000 
1 1 1 2  21 1  o 151.1497 1.296953  229.0774       2.762694  251.0982       5.525389  207.0567       5.525389  158.4341 1.743750  143.8652 1.920335  14.56885       2.593906 
1 1 1 2  21 2  o 89.85367 1.568044  80.92594       1.987201  87.75998       3.974402  74.09191       3.974402  93.65653 2.121797  86.05080 2.309335  7.605736       3.136088 
1 1 1 2  21 3  o 87.51904 1.518124  77.21003       1.857952  63.94587       3.715904  90.47420       3.715904  79.94115 2.324150  95.09692 1.953746  -15.15576      3.036247 
1 1 1 2  21 4  o 125.3826 1.412664  157.3120       2.504197  161.6257       5.008393  152.9983       5.008393  127.1028 1.970214  123.6624 2.025027  3.440414       2.825328 
1 1 1 2  21 5  o 136.9135 1.285117  187.5401       2.488041  190.7067       4.976081  184.3735       4.976081  138.0699 1.802015  135.7571 1.832715  2.312851       2.570234 
1 1 1 2  21 6  o 163.8997 1.233820  268.7407       2.859631  272.6828       5.719262  264.7986       5.719262  165.1023 1.732036  162.6971 1.757641  2.405182       2.467641 
1 1 1 2  21 7  o 213.8654 1.499015  458.3003       4.523710  423.0638       9.047421  493.5368       9.047421  205.6274 2.199955  222.1035 2.036758  -16.47601      2.998030 
1 1 1 2  21 8  f 127.5940 1.307382  162.8859       2.358792  159.8162       4.717583  165.9555       4.717583  126.3911 1.866265  128.7969 1.831405  -2.405792      2.614763 
1 1 1 2  21 9  o 159.9323 1.375740  256.4459       3.101973  233.1649       6.203945  279.7268       6.203945  152.6539 2.032030  167.2106 1.855129  -14.55675      2.751481 
1 1 1 2  21 10 o 216.5783 1.582564  469.4318       4.846832  476.1205       9.693664  462.7432       9.693664  218.1225 2.222070  215.0341 2.253983  3.088318       3.165127 
1 1 1 2  21 11 o 226.3130 1.585048  512.5687       5.073017  513.4734       10.14603  511.6639       10.14603  226.5128 2.239616  226.1131 2.243576  0.3997650      3.170096 
1 1 1 2  21 12 o 76.85393 2.231719  59.45447       2.407260  67.85564       4.814519  51.05330       4.814519  82.31960 2.924285  71.38824 3.372067  10.93136       4.463439 
1 1 1 2  21 13 o 122.0230 1.490950  149.1532       2.568821  139.4918       5.137642  158.8145       5.137642  118.0641 2.175784  125.9818 2.039042  -7.917656      2.981900 
1 1 1 2  21 14 o 136.7014 1.516665  187.3301       2.924255  171.5455       5.848510  203.1146       5.848510  130.9281 2.233483  142.4748 2.052473  -11.54671      3.033330 
1 1 1 2  21 15 o 84.91406 2.060861  72.26627       2.471884  68.21109       4.943769  76.32145       4.943769  82.52625 2.995271  87.30187 2.831422  -4.775620      4.121722 
1 1 1 2  21 16 o 301.4395 1.838204  909.8474       7.835711  922.2552       15.67142  897.4394       15.67142  303.4976 2.581803  299.3814 2.617301  4.116241       3.676408 
1 1 1 2  21 17 o 147.9421 1.714306  219.1253       3.586656  220.3693       7.173312  217.8813       7.173312  148.3625 2.417495  147.5216 2.431275  0.8408813      3.428612 
1 1 1 2  21 18 o 58.55811 3.655675  34.52560       3.021192  37.06211       6.042384  31.98909       6.042384  60.72392 4.975292  56.39231 5.357454  4.331608       7.311351 
1 1 1 2  21 19 o 113.0921 2.148953  128.4410       3.425095  116.1624       6.850189  140.7197       6.850189  107.6635 3.181296  118.5207 2.889870  -10.85721      4.297906 
1 1 1 2  21 20 o 98.12424 2.331614  96.61352       3.231221  90.86195       6.462442  102.3651       6.462442  95.19348 3.394372  101.0550 3.197488  -5.861511      4.663228 
1 1 1 2  21 21 o 168.7195 1.706402  285.1229       4.071339  281.6332       8.142678  288.6127       8.142678  167.6854 2.427963  169.7537 2.398380  -2.068359      3.412804 
1 1 1 2  21 22 o 126.4584 1.824848  160.2363       3.263534  160.6563       6.527067  159.8162       6.527067  126.6245 2.577333  126.2923 2.584112  0.3321686      3.649696 
1 1 1 2  21 23 o 136.3849 2.102879  186.5869       4.055182  182.3378       8.110365  190.8359       8.110365  134.8271 3.007690  137.9426 2.939760  -3.115494      4.205757 
1 1 1 2  21 24 o 39.19851 7.475733  16.54385       4.313681  12.47251       8.627361  20.61519       8.627361  34.66572 11.05522  43.73130 10.06620  -9.065575      14.95147 
1 1 1 2  21 25 o 89.12115 3.781694  80.47357       4.766051  79.52036       9.532103  81.42678       9.532103  88.58637 5.380118  89.65594 5.315936  -1.069565      7.563388 
1 1 1 2  21 26 o 43.71645 7.611520  21.11603       4.782208  14.73437       9.564416  27.49769       9.564416  37.01261 11.61906  50.42028 9.835569  -13.40767      15.22304 
1 1 1 2  21 27 o 38.22845 8.245215  16.12379       4.862988  15.92992       9.725976  16.31767       9.725976  38.02558 11.67292  38.43132 11.64806  -0.4057388     16.49043 
1 1 1 2  21 28 o 26.98547 11.79448  -0.3231221     12.05246  -0.3231221     12.05246  ?              ?         26.98547 11.79448  ?        ?         ?              ?        
1 1 1 2  21 29 o 115.8436 4.279561  138.8779       6.947125  117.9073       13.89425  159.8485       13.89425  106.7923 6.505266  124.8949 5.562379  -18.10252      8.559121 
1 1 1 2  21 30 o 112.1509 4.789895  130.8806       7.593370  135.3882       15.18674  126.3731       15.18674  114.1605 6.651487  110.1413 6.894208  4.019188       9.579790 
1 1 1 2  21 31 o 46.87332 14.07753  27.23919       14.24969  27.23919       14.24969  ?              ?         46.87332 14.07753  ?        ?         ?              ?        
1 1 1 2  21 32 o 71.97014 10.43848  58.42048       15.02518  58.42048       15.02518  ?              ?         71.97014 10.43848  ?        ?         ?              ?        
1 1 1 2  21 33 o 82.31086 9.853336  76.57994       16.22073  76.57994       16.22073  ?              ?         82.31086 9.853336  ?        ?         ?              ?        
1 1 1 2  22 0  o 90.49159 3.006705  82.20227       5.428452  82.20227       5.428452  82.20227       5.428452  90.49159 3.006705  90.49159 3.006705  0.000000       0.000000 
1 1 1 2  22 1  o 135.8395 1.288953  184.8097       2.471884  197.3307       4.943769  172.2887       4.943769  140.4483 1.759996  131.2308 1.883616  9.217484       2.577905 
1 1 1 2  22 2  o 106.8119 1.593643  114.1590       2.407260  113.7067       4.814519  114.6114       4.814519  106.6001 2.258216  107.0236 2.249279  -0.4235229     3.187286 
1 1 1 2  22 3  o 185.5898 1.520460  344.6421       3.990559  341.8955       7.981117  347.3886       7.981117  184.8498 2.158811  186.3297 2.141665  -1.479904      3.040920 
1 1 1 2  22 4  o 200.3531 1.539583  401.6731       4.362149  398.0219       8.724298  405.3244       8.724298  199.4418 2.187178  201.2643 2.167374  -1.822418      3.079165 
1 1 1 2  22 5  o 114.3249 1.529676  130.8321       2.471884  125.9530       4.943769  135.7113       4.943769  112.1910 2.203283  116.4588 2.122540  -4.267792      3.059352 
1 1 1 2  22 6  o 119.5648 1.328328  143.0462       2.245699  140.0411       4.491398  146.0512       4.491398  118.3081 1.898178  120.8214 1.858693  -2.513321      2.656656 
1 1 1 2  22 7  o 89.58391 1.612070  80.48972       2.035670  87.98615       4.071339  72.99329       4.071339  93.76793 2.170966  85.39988 2.383692  8.368050       3.224140 
1 1 1 2  22 8  o 190.4252 1.469874  362.8661       3.958246  366.5497       7.916492  359.1826       7.916492  191.3924 2.068131  189.4580 2.089247  1.934418       2.939748 
1 1 1 2  22 9  o 256.2092 1.721263  657.0688       6.236257  666.4071       12.47251  647.7307       12.47251  258.0316 2.416858  254.3868 2.451486  3.644775       3.442526 
1 1 1 2  22 10 o 124.3517 1.470674  154.7917       2.584977  149.0239       5.169954  160.5594       5.169954  122.0326 2.118267  126.6709 2.040704  -4.638245      2.941348 
1 1 1 2  22 11 o 80.54590 1.882905  65.18990       2.132606  57.19262       4.265213  73.18716       4.265213  75.58147 2.821599  85.51031 2.493975  -9.928841      3.765811 
1 1 1 2  22 12 o 78.60266 1.963219  61.87789       2.181074  59.45447       4.362149  64.30131       4.362149  77.06110 2.830318  80.14423 2.721437  -3.083130      3.926439 
1 1 1 2  22 13 o 134.7294 1.441962  181.6916       2.746538  176.2631       5.493076  187.1200       5.493076  132.7148 2.069504  136.7440 2.008526  -4.029175      2.883925 
1 1 1 2  22 14 o 111.9095 1.684407  125.3714       2.665757  126.2761       5.331515  124.4666       5.331515  112.3138 2.373491  111.5053 2.390700  0.8084641      3.368814 
1 1 1 2  22 15 o 282.7515 1.791127  800.8582       7.157156  835.4969       14.31431  766.2195       14.31431  288.8768 2.477581  276.6262 2.587302  12.25061       3.582253 
1 1 1 2  22 16 o 74.21858 2.879353  55.48007       3.005036  62.26563       6.010072  48.69450       6.010072  78.78992 3.813985  69.64725 4.314651  9.142677       5.758706 
1 1 1 2  22 17 o 103.2690 1.986266  107.0342       2.891943  97.38901       5.783886  116.6794       5.783886  98.59904 2.933034  107.9389 2.679240  -9.339867      3.972533 
1 1 1 2  22 18 o 26.76241 6.732363  6.317038       3.215065  6.882501       6.430130  5.751574       6.430130  27.39554 9.543274  26.12928 9.498672  1.266262       13.46473 
1 1 1 2  22 19 o 48.23642 4.779766  25.86593       2.827319  11.85858       5.654637  39.87327       5.654637  33.48778 8.440063  62.98507 4.488872  -29.49729      9.559531 
1 1 1 2  22 20 o 59.76971 4.176159  38.09610       3.231221  20.84138       6.462442  55.35082       6.462442  45.33537 7.127375  74.20405 4.354508  -28.86868      8.352318 
1 1 1 2  22 21 o 48.73705 4.993504  24.12107       3.441251  24.58959       6.882501  23.65254       6.882501  49.21772 6.991893  48.25639 7.131182  0.9613380      9.987008 
1 1 1 2  22 22 o 99.74146 2.863942  100.0871       4.039027  97.90601       8.078053  102.2682       8.078053  98.64809 4.094379  100.8348 4.005587  -2.186729      5.727885 
1 1 1 2  22 23 o 45.03346 6.301905  21.87537       3.909778  13.63575       7.819556  30.11498       7.819556  35.74414 10.34673  54.32278 7.197309  -18.57864      12.60381 
1 1 1 2  22 24 o 53.83382 5.139147  29.79186       3.893622  26.49602       7.787243  33.08771       7.787243  50.77270 7.668732  56.89495 6.843527  -6.122257      10.27829 
1 1 1 2  22 25 o 42.92371 6.730328  20.06589       4.459085  6.074697       8.918171  34.05708       8.918171  28.39562 10.99769  57.45179 7.761439  -29.05617      13.46066 
1 1 1 2  22 26 o 80.10548 4.066648  65.52917       4.604490  67.95258       9.208981  63.10575       9.208981  81.61813 5.641505  78.59284 5.858664  3.025284       8.133297 
1 1 1 2  22 27 o 99.22758 4.074044  100.8464       5.703105  92.89761       11.40621  108.7952       11.40621  95.22224 5.989258  103.2329 5.524502  -8.010689      8.148088 
1 1 1 2  22 28 o 24.97200 11.37690  -5.266891      12.60176  -5.266891      12.60176  ?              ?         24.97200 11.37690  ?        ?         ?              ?        
1 1 1 2  22 29 f 57.20333 11.99231  37.83760       13.28032  37.83760       13.28032  ?              ?         57.20333 11.99231  ?        ?         ?              ?        
1 1 1 2  22 30 o 73.62299 9.501916  59.09903       13.99119  59.09903       13.99119  ?              ?         73.62299 9.501916  ?        ?         ?              ?        
1 1 1 2  22 31 f 43.88149 15.14234  24.84809       16.15611  24.84809       16.15611  ?              ?         43.88149 15.14234  ?        ?         ?              ?        
1 1 1 2  22 32 f 49.47568 16.48867  35.22031       19.12883  35.22031       19.12883  ?              ?         49.47568 16.48867  ?        ?         ?              ?        
1 1 1 2  23 0  o 366.2911 4.266473  1344.091       31.24591  1344.091       31.24591  1344.091       31.24591  366.2911 4.266473  366.2911 4.266473  0.000000       0.000000 
1 1 1 2  23 1  o 120.7510 1.420668  146.0027       2.423416  138.1670       4.846832  153.8385       4.846832  117.5065 2.062368  123.9956 1.954437  -6.489151      2.841335 
1 1 1 2  23 2  o 51.22754 2.499042  26.30214       1.809484  25.30046       3.618968  27.30382       3.618968  50.24986 3.600973  52.20522 3.466098  -1.955353      4.998084 
1 1 1 2  23 3  o 18.56409 4.972650  2.003357       1.890265  4.265213       3.780529  -0.2584977     3.780529  21.46786 7.330241  15.66031 6.721352  5.807548       9.945300 
1 1 1 2  23 4  o 104.8579 1.516248  110.1200       2.245699  116.4209       4.491398  103.8191       4.491398  107.8624 2.082004  101.8534 2.204834  6.008957       3.032496 
1 1 1 2  23 5  o 67.85448 2.083912  46.54575       1.971045  37.51448       3.942090  55.57700       3.942090  61.19960 3.220683  74.50935 2.645366  -13.30975      4.167825 
1 1 1 2  23 6  o 183.5446 1.450366  337.1295       3.764373  342.5095       7.528745  331.7495       7.528745  185.0102 2.034684  182.0790 2.067439  2.931183       2.900732 
1 1 1 2  23 7  o 152.2274 1.366339  231.9209       2.940411  224.6991       5.880823  239.1427       5.880823  149.8554 1.962166  154.5995 1.901954  -4.744064      2.732677 
1 1 1 2  23 8  o 189.7355 1.446036  360.3781       3.877466  375.6941       7.754931  345.0621       7.754931  193.7716 2.001049  185.6994 2.088034  8.072281       2.892073 
1 1 1 2  23 9  o 152.5513 1.370675  232.8741       2.956567  227.8011       5.913135  237.9471       5.913135  150.8885 1.959438  154.2140 1.917185  -3.325455      2.741349 
1 1 1 2  23 10 o 249.5526 1.584150  623.3350       5.590013  611.3148       11.18003  635.3551       11.18003  247.1443 2.261842  251.9609 2.218603  -4.816666      3.168301 
1 1 1 2  23 11 o 135.7815 1.489255  184.5189       2.859631  182.7579       5.719262  186.2799       5.719262  135.1331 2.116159  136.4300 2.096042  -1.296967      2.978511 
1 1 1 2  23 12 o 142.8281 1.359823  204.1486       2.746538  206.7012       5.493076  201.5959       5.493076  143.7217 1.911011  141.9345 1.935074  1.787231       2.719646 
1 1 1 2  23 13 o 63.84668 2.505966  40.87495       2.261855  39.58246       4.523710  42.16744       4.523710  62.83450 3.599703  64.85886 3.487349  -2.024364      5.011932 
1 1 1 2  23 14 o 147.4826 1.650597  217.8166       3.441251  210.5787       6.882501  225.0546       6.882501  145.0287 2.372806  149.9364 2.295141  -4.907654      3.301193 
1 1 1 2  23 15 o 40.08634 5.233850  17.22241       2.827319  9.822913       5.654637  24.62191       5.654637  30.71685 8.768710  49.45583 5.716856  -18.73898      10.46770 
1 1 1 2  23 16 o 179.8737 1.683312  323.9784       4.281368  317.5321       8.562737  330.4247       8.562737  178.0818 2.404158  181.6656 2.356730  -3.583771      3.366624 
1 1 1 2  23 17 o 115.1046 2.055514  132.8032       3.344314  127.9240       6.688628  137.6824       6.688628  112.9851 2.959960  117.2240 2.852926  -4.238899      4.111028 
1 1 1 2  23 18 o 240.5777 1.610834  579.8428       5.476921  555.6408       10.95384  604.0446       10.95384  235.5477 2.325185  245.6076 2.229947  -10.05989      3.221669 
1 1 1 2  23 19 o 82.52972 2.699388  68.40495       3.150441  69.14813       6.300881  67.66177       6.300881  82.97997 3.796628  82.07947 3.838281  0.9005051      5.398777 
1 1 1 2  23 20 o 91.86995 3.042151  85.27194       3.925934  73.96265       7.851868  96.58121       7.851868  85.71490 4.580224  98.02499 4.005033  -12.31009      6.084302 
1 1 1 2  23 21 o 61.51726 4.196048  39.00084       3.554343  28.91943       7.108687  49.08225       7.108687  53.32329 6.665650  69.71123 5.098667  -16.38794      8.392097 
1 1 1 2  23 22 o 35.13028 7.098271  13.10260       3.796685  16.83466       7.593370  9.370542       7.593370  39.49817 9.675622  30.76238 10.38865  8.735796       14.19654 
1 1 1 2  23 23 o 42.51586 7.205304  19.72660       4.281368  21.35837       8.562737  18.09484       8.562737  44.34309 9.907208  40.68863 10.46484  3.654457       14.41061 
1 1 1 2  23 24 o 37.17766 7.099816  14.70206       4.184432  6.139321       8.368864  23.26479       8.368864  27.93655 10.69308  46.41877 9.342778  -18.48222      14.19963 
1 1 1 2  23 25 o 127.0845 2.598103  162.8859       4.669115  165.0508       9.338230  160.7209       9.338230  127.9362 3.649564  126.2327 3.698816  1.703522       5.196206 
1 1 1 2  23 26 o 38.19516 11.33345  16.25304       9.273605  16.25304       9.273605  ?              ?         38.19516 11.33345  ?        ?         ?              ?        
1 1 1 2  23 27 o 22.60151 10.05083  -2.003357      9.176668  -2.003357      9.176668  ?              ?         22.60151 10.05083  ?        ?         ?              ?        
1 1 1 2  23 28 o 47.90649 12.89816  27.23919       12.63408  27.23919       12.63408  ?              ?         47.90649 12.89816  ?        ?         ?              ?        
1 1 1 2  23 29 o 30.48628 13.05778  4.103651       14.21737  4.103651       14.21737  ?              ?         30.48628 13.05778  ?        ?         ?              ?        
1 1 1 2  23 30 o 64.75102 12.60082  50.47168       15.73605  50.47168       15.73605  ?              ?         64.75102 12.60082  ?        ?         ?              ?        
1 1 1 2  23 31 o 22.71730 11.09200  -22.36005      16.60848  -22.36005      16.60848  ?              ?         22.71730 11.09200  ?        ?         ?              ?        
1 1 1 2  24 0  o 20.02848 10.34500  5.945447       5.266891  5.945447       5.266891  5.945447       5.266891  20.02848 10.34500  20.02848 10.34500  0.000000       0.000000 
1 1 1 2  24 1  o 95.20171 1.921564  90.78117       2.584977  86.53210       5.169954  95.03022       5.169954  92.97011 2.780439  97.43332 2.653073  -4.463211      3.843129 
1 1 1 2  24 2  o 273.6599 1.821439  749.9827       7.044063  716.9111       14.08813  783.0542       14.08813  267.6174 2.632139  279.7024 2.518414  -12.08493      3.642878 
1 1 1 2  24 3  o 54.15274 2.998591  29.42027       2.294167  30.92279       4.588334  27.91775       4.588334  55.54004 4.130655  52.76545 4.347859  2.774590       5.997182 
1 1 1 2  24 4  o 108.2415 1.575016  117.8911       2.391104  100.4910       4.782208  135.2912       4.782208  100.2038 2.386240  116.2791 2.056348  -16.07529      3.150033 
1 1 1 2  24 5  o 124.7560 1.395106  155.9711       2.455728  143.7570       4.911457  168.1851       4.911457  119.8608 2.048816  129.6511 1.894104  -9.790314      2.790212 
1 1 1 2  24 6  o 175.5839 1.478231  308.6947       3.667436  323.5745       7.334872  293.8149       7.334872  179.8211 2.039492  171.3466 2.140361  8.474457       2.956462 
1 1 1 2  24 7  o 93.71005 1.829221  87.93769       2.423416  90.50651       4.846832  85.36887       4.846832  95.08067 2.548800  92.33943 2.624465  2.741241       3.658442 
1 1 1 2  24 8  o 117.4477 1.604949  138.0701       2.665757  138.1670       5.331515  137.9732       5.331515  117.4889 2.268944  117.4064 2.270539  0.8253479E-01  3.209899 
1 1 1 2  24 9  o 223.7821 1.568206  501.4533       4.959925  481.1288       9.919850  521.7776       9.919850  219.2410 2.262316  228.3232 2.172326  -9.082214      3.136411 
1 1 1 2  24 10 o 66.84486 2.536906  44.88167       2.391104  40.90726       4.782208  48.85607       4.782208  63.87200 3.743587  69.81771 3.424782  -5.945713      5.073812 
1 1 1 2  24 11 o 45.94670 3.771294  21.66534       2.374948  27.75619       4.749896  15.57449       4.749896  52.57487 4.517268  39.31852 6.040277  13.25635       7.542589 
1 1 1 2  24 12 o 205.6917 1.427403  423.4516       4.152120  426.4889       8.304239  420.4142       8.304239  206.4300 2.011394  204.9534 2.025885  1.476654       2.854805 
1 1 1 2  24 13 o 52.35094 3.977484  29.82417       2.552665  15.05749       5.105330  44.59085       5.105330  38.02591 6.973119  66.67598 3.828462  -28.65007      7.954967 
1 1 1 2  24 14 o 160.7331 1.612016  259.2571       3.651280  284.4121       7.302560  234.1020       7.302560  168.5582 2.166183  152.9080 2.387893  15.65022       3.224032 
1 1 1 2  24 15 o 97.08913 2.118006  94.46477       2.908099  94.02854       5.816198  94.90097       5.816198  96.86449 3.002235  97.31377 2.988374  -0.4492874     4.236011 
1 1 1 2  24 16 o 329.5897 1.708932  1088.049       7.964961  1102.719       15.92992  1073.379       15.92992  331.8152 2.400421  327.3643 2.433058  4.450897       3.417863 
1 1 1 2  24 17 o 47.68676 4.576650  23.16786       3.053504  19.32270       6.107008  27.01301       6.107008  43.65509 6.994613  51.71844 5.904092  -8.063354      9.153300 
1 1 1 2  24 18 o 80.68866 2.924290  65.98154       3.295846  54.15527       6.591691  77.80781       6.591691  73.36032 4.492682  88.01699 3.744556  -14.65667      5.848580 
1 1 1 2  24 19 o 35.19798 7.038007  13.10260       3.748217  9.435166       7.496434  16.77004       7.496434  30.86361 10.32212  39.53235 9.570166  -8.668739      14.07601 
1 1 1 2  24 20 o 56.08438 5.572445  32.32837       4.394461  28.43475       8.788922  36.22199       8.788922  52.61316 8.352399  59.55560 7.378755  -6.942436      11.14489 
1 1 1 2  24 21 o 35.04512 6.833101  12.84410       3.796685  20.03357       7.593370  5.654637       7.593370  43.20020 9.076619  26.89004 10.21666  16.31016       13.66620 
1 1 1 2  24 22 o 23.68505 7.087433  0.5169954      4.184432  3.683592       8.368864  -2.649601      8.368864  25.88202 10.45143  21.48809 9.575726  4.393938       14.17487 
1 1 1 2  24 23 o 76.44980 4.144822  59.64835       4.475242  56.15863       8.950483  63.13807       8.950483  74.16744 6.033971  78.73215 5.684134  -4.564713      8.289643 
1 1 1 2  24 24 o 57.26087 5.886228  34.21863       4.766051  34.80025       9.532103  33.63702       9.532103  57.76874 8.250226  56.75301 8.397884  1.015736       11.77246 
1 1 1 2  24 25 o 79.12041 5.477322  67.77486       5.719262  41.00420       11.43852  94.54554       11.43852  62.20273 9.194551  96.03809 5.955202  -33.83535      10.95464 
1 1 1 2  24 26 f 142.0185 3.152268  205.6511       6.300881  228.4473       12.60176  182.8548       12.60176  150.0443 4.199348  133.9927 4.702408  16.05162       6.304536 
1 1 1 2  24 27 o 50.79577 11.41158  29.69492       11.30927  29.69492       11.30927  ?              ?         50.79577 11.41158  ?        ?         ?              ?        
1 1 1 2  24 28 o 28.99055 12.18455  4.491398       11.98783  4.491398       11.98783  ?              ?         28.99055 12.18455  ?        ?         ?              ?        
1 1 1 2  24 29 o 121.1875 3.836430  152.3198       6.543223  135.6144       13.08645  169.0252       13.08645  114.2951 5.724851  128.0799 5.108706  -13.78477      7.672861 
1 1 1 2  24 30 o 120.5796 6.029420  152.4167       14.54050  152.4167       14.54050  ?              ?         120.5796 6.029420  ?        ?         ?              ?        
1 1 1 2  24 31 f 28.02019 12.76903  -0.4200588     15.89761  -0.4200588     15.89761  ?              ?         28.02019 12.76903  ?        ?         ?              ?        
1 1 1 2  25 0  o 28.66326 11.08800  11.30927       6.010072  11.30927       6.010072  11.30927       6.010072  28.66326 11.08800  28.66326 11.08800  0.000000       0.000000 
1 1 1 2  25 1  o 156.6362 1.560820  245.5728       3.457407  243.6987       6.914814  247.4469       6.914814  156.0379 2.215748  157.2344 2.198887  -1.196472      3.121641 
1 1 1 2  25 2  o 124.7098 1.639995  155.6964       2.891943  152.5136       5.783886  158.8792       5.783886  123.4337 2.342912  125.9858 2.295451  -2.552132      3.279990 
1 1 1 2  25 3  o 120.4387 1.764911  145.7766       2.988880  127.8271       5.977760  163.7260       5.977760  112.9870 2.645331  127.8904 2.337064  -14.90337      3.529822 
1 1 1 2  25 4  o 39.08416 3.948191  15.44524       2.164918  13.21570       4.329836  17.67478       4.329836  36.23193 5.975167  41.93640 5.162385  -5.704468      7.896382 
1 1 1 2  25 5  o 124.0119 1.741091  153.9677       3.053504  153.5153       6.107008  154.4201       6.107008  123.8296 2.465893  124.1943 2.458650  -0.3647690     3.482181 
1 1 1 2  25 6  f 173.8044 1.531547  302.3615       3.764373  305.0919       7.528745  299.6312       7.528745  174.5899 2.156123  173.0189 2.175700  1.570953       3.063093 
1 1 1 2  25 7  o 108.1407 1.764412  117.0994       2.698070  119.1674       5.396140  115.0315       5.396140  109.0969 2.473096  107.1846 2.517219  1.912308       3.528823 
1 1 1 2  25 8  o 126.8345 1.594333  161.0441       2.859631  162.8859       5.719262  159.2023       5.719262  127.5605 2.241784  126.1084 2.267598  1.452126       3.188667 
1 1 1 2  25 9  o 64.07283 2.881388  41.29501       2.601133  45.39866       5.202266  37.19136       5.202266  67.27516 3.866410  60.87049 4.273225  6.404671       5.762775 
1 1 1 2  25 10 o 68.20360 2.782894  46.69115       2.681914  44.46161       5.363828  48.92069       5.363828  66.56913 4.028765  69.83807 3.840189  -3.268944      5.565788 
1 1 1 2  25 11 o 70.27875 2.650511  49.55078       2.633445  48.08057       5.266891  51.02098       5.266891  69.23277 3.803756  71.32473 3.692191  -2.091965      5.301023 
1 1 1 2  25 12 o 77.43789 2.184532  60.11687       2.391104  57.87118       4.782208  62.36257       4.782208  75.98789 3.146691  78.88789 3.031015  -2.899994      4.369064 
1 1 1 2  25 13 o 25.66140 5.781737  6.268570       2.488041  9.370542       4.976081  3.166597       4.976081  29.87477 8.117787  21.44803 8.235015  8.426741       11.56347 
1 1 1 2  25 14 o 30.75838 5.218702  8.902016       2.811163  -0.7431809     5.622325  18.54721       5.622325  18.69983 8.113762  42.81694 6.565538  -24.11711      10.43740 
1 1 1 2  25 15 o 151.4998 1.613767  229.8691       3.457407  232.2279       6.914814  227.5103       6.914814  152.2782 2.270453  150.7213 2.293907  1.556946       3.227533 
1 1 1 2  25 16 o 73.46684 2.833463  54.28452       2.940411  57.32187       5.880823  51.24717       5.880823  75.53399 3.892833  71.39968 4.118242  4.134308       5.666927 
1 1 1 2  25 17 o 26.82482 6.526223  6.365506       3.134285  9.919850       6.268569  2.811163       6.268569  30.87691 9.349859  22.77273 9.107497  8.104177       13.05245 
1 1 1 2  25 18 o 78.53596 2.576460  62.02329       2.859631  59.38985       5.719262  64.65674       5.719262  76.85938 3.720601  80.21255 3.565067  -3.353180      5.152919 
1 1 1 2  25 19 o 95.67801 3.190201  92.38061       4.313681  88.47084       8.627361  96.29040       8.627361  93.63481 4.606920  97.72120 4.414273  -4.086388      6.380401 
1 1 1 2  25 20 o 110.6766 2.988230  123.9820       4.652959  138.3932       9.305918  109.5707       9.305918  117.1871 3.970538  104.1661 4.466866  13.02105       5.976460 
1 1 1 2  25 21 o 71.45885 3.874658  51.92573       3.909778  55.15695       7.819556  48.69450       7.819556  73.71974 5.303570  69.19795 5.650136  4.521790       7.749315 
1 1 1 2  25 22 o 116.2335 2.948799  136.8745       4.830676  149.7671       9.661352  123.9820       9.661352  121.7795 3.966740  110.6875 4.364245  11.09196       5.897598 
1 1 1 2  25 23 o 126.7681 2.620044  162.4173       4.685271  175.6169       9.370542  149.2178       9.370542  131.9743 3.550138  121.5620 3.854224  10.41235       5.240088 
1 1 1 2  25 24 o 67.72132 5.082893  47.72514       4.846832  42.78137       9.693664  52.66891       9.693664  64.07124 7.564755  71.37141 6.791000  -7.300171      10.16579 
1 1 1 2  25 25 o 144.2614 3.085405  211.6935       6.284725  198.1385       12.56945  225.2484       12.56945  139.5633 4.503136  148.9595 4.219085  -9.396133      6.170811 
1 1 1 2  25 26 o 79.27216 6.440255  65.23836       10.21066  65.23836       10.21066  ?              ?         79.27216 6.440255  ?        ?         ?              ?        
1 1 1 2  25 27 o 80.24403 7.630679  68.17876       12.24633  68.17876       12.24633  ?              ?         80.24403 7.630679  ?        ?         ?              ?        
1 1 1 2  25 28 o 39.32779 13.59215  18.90265       13.02182  18.90265       13.02182  ?              ?         39.32779 13.59215  ?        ?         ?              ?        
1 1 1 2  25 29 o 34.37938 13.48905  12.89257       13.50651  12.89257       13.50651  ?              ?         34.37938 13.48905  ?        ?         ?              ?        
1 1 1 2  25 30 o 39.35460 14.53812  21.42300       15.12212  21.42300       15.12212  ?              ?         39.35460 14.53812  ?        ?         ?              ?        
1 1 1 2  26 0  f 78.59840 5.100582  62.71801       7.948804  62.71801       7.948804  62.71801       7.948804  78.59840 5.100582  78.59840 5.100582  0.000000       0.000000 
1 1 1 2  26 1  o 66.89554 2.680010  45.05938       2.520353  50.69786       5.040706  39.42090       5.040706  71.10993 3.544305  62.68114 4.020911  8.428787       5.360021 
1 1 1 2  26 2  f 88.13916 2.126730  77.85629       2.649601  80.68359       5.299203  75.02896       5.299203  89.74306 2.952431  86.53527 3.061875  3.207787       4.253460 
1 1 1 2  26 3  o 151.4270 1.705206  229.5944       3.651280  225.5716       7.302560  233.6173       7.302560  150.0987 2.432586  152.7554 2.390280  -2.656631      3.410412 
1 1 1 2  26 4  o 171.5031 1.565374  294.4289       3.796685  294.8813       7.593370  293.9765       7.593370  171.6350 2.212070  171.3712 2.215475  0.2637634      3.130748 
1 1 1 2  26 5  o 84.66501 2.068999  71.91083       2.471884  66.43391       4.943769  77.38776       4.943769  81.43054 3.035574  87.89947 2.812172  -6.468925      4.137997 
1 1 1 2  26 6  o 105.7164 1.897006  112.1557       2.827319  122.3340       5.654637  101.9773       5.654637  110.5304 2.557957  100.9024 2.802033  9.627975       3.794013 
1 1 1 2  26 7  o 212.8377 1.621758  453.6473       4.879144  469.7550       9.758288  437.5397       9.758288  216.6218 2.252380  209.0537 2.333919  7.568039       3.243515 
1 1 1 2  26 8  o 57.17133 2.638975  32.79690       2.132606  33.99245       4.265213  31.60134       4.265213  58.21692 3.663207  56.12574 3.799693  2.091171       5.277950 
1 1 1 2  26 9  o 162.1682 1.400204  263.8938       3.198909  290.5191       6.397818  237.2686       6.397818  170.3773 1.877544  153.9590 2.077767  16.41830       2.800408 
1 1 1 2  26 10 o 202.9763 1.418735  412.4816       4.071339  401.0915       8.142678  423.8716       8.142678  200.1705 2.033935  205.7821 1.978472  -5.611511      2.837471 
1 1 1 2  26 11 o 125.6502 1.710488  158.2006       3.037348  151.3827       6.074697  165.0185       6.074697  122.9372 2.470650  128.3633 2.366212  -5.426079      3.420975 
1 1 1 2  26 12 o 128.6267 1.658517  166.1333       3.005036  149.1532       6.010072  183.1133       6.010072  122.0261 2.462616  135.2272 2.222213  -13.20104      3.317033 
1 1 1 2  26 13 o 37.00181 5.294243  14.45972       2.714226  19.12883       5.428452  9.790600       5.428452  43.48526 6.241715  30.51836 8.553187  12.96689       10.58849 
1 1 1 2  26 14 o 195.1198 1.526728  382.0111       4.200588  348.4226       8.401175  415.5997       8.401175  186.5126 2.252173  203.7269 2.061872  -17.21429      3.053457 
1 1 1 2  26 15 o 157.3406 1.706307  248.0770       3.796685  249.8703       7.593370  246.2837       7.593370  157.9105 2.404327  156.7707 2.421807  1.139786       3.412615 
1 1 1 2  26 16 o 119.7166 1.975400  143.7570       3.344314  142.2707       6.688628  145.2434       6.688628  119.0958 2.808087  120.3374 2.779114  -1.241570      3.950801 
1 1 1 2  26 17 o 139.8176 1.952836  196.1190       3.861310  197.4922       7.722619  194.7457       7.722619  140.3087 2.752009  139.3266 2.771410  0.9821777      3.905671 
1 1 1 2  26 18 o 98.47040 2.738771  97.67982       3.812841  94.96559       7.625682  100.3941       7.625682  97.09219 3.927032  99.84859 3.818623  -2.756401      5.477541 
1 1 1 2  26 19 o 178.7978 1.846944  320.8764       4.669115  313.1053       9.338230  328.6475       9.338230  176.6246 2.643524  180.9709 2.580036  -4.346298      3.693887 
1 1 1 2  26 20 o 80.30948 3.465621  65.51301       3.925934  70.86069       7.851868  60.16534       7.851868  83.63890 4.693909  76.98006 5.099936  6.658836       6.931243 
1 1 1 2  26 21 o 56.03172 5.791183  33.36236       4.410617  27.17457       8.821234  39.55015       8.821234  50.15333 9.132174  61.91010 7.124228  -11.75677      11.58237 
1 1 1 2  26 22 o 131.0132 3.226484  174.1467       5.977760  172.1918       11.95552  176.1016       11.95552  130.2672 4.588846  131.7593 4.536880  -1.492111      6.452967 
1 1 1 2  26 23 o 61.87828 7.806739  40.16408       9.661352  40.16408       9.661352  ?              ?         61.87828 7.806739  ?        ?         ?              ?        
1 1 1 2  26 24 o 59.24215 8.045034  37.06211       9.532103  37.06211       9.532103  ?              ?         59.24215 8.045034  ?        ?         ?              ?        
1 1 1 2  26 25 o 34.32628 12.53666  12.44020       11.21234  12.44020       11.21234  ?              ?         34.32628 12.53666  ?        ?         ?              ?        
1 1 1 2  26 26 o 24.95038 11.03292  -0.7108687     10.85690  -0.7108687     10.85690  ?              ?         24.95038 11.03292  ?        ?         ?              ?        
1 1 1 2  26 27 o 30.77412 12.55076  7.754931       12.21402  7.754931       12.21402  ?              ?         30.77412 12.55076  ?        ?         ?              ?        
1 1 1 2  26 28 o 40.17511 14.27225  20.77675       14.44356  20.77675       14.44356  ?              ?         40.17511 14.27225  ?        ?         ?              ?        
1 1 1 2  26 29 o 49.85883 14.47588  34.96181       15.28368  34.96181       15.28368  ?              ?         49.85883 14.47588  ?        ?         ?              ?        
1 1 1 2  27 0  o 62.72055 5.973312  40.55183       7.367185  40.55183       7.367185  40.55183       7.367185  62.72055 5.973312  62.72055 5.973312  0.000000       0.000000 
1 1 1 2  27 1  o 81.14561 2.374527  66.96706       2.665757  82.88083       5.331515  51.05330       5.331515  90.95129 2.930973  71.33992 3.736698  19.61137       4.749054 
1 1 1 2  27 2  o 66.38576 2.855640  44.57470       2.649601  52.37810       5.299203  36.77130       5.299203  72.26307 3.666605  60.50844 4.378896  11.75463       5.711280 
1 1 1 2  27 3  o 92.26913 1.968667  85.28809       2.568821  85.95049       5.137642  84.62569       5.137642  92.62808 2.773264  91.91018 2.794925  0.7179031      3.937334 
1 1 1 2  27 4  o 142.4692 1.573750  203.3892       3.166597  215.4902       6.333194  191.2883       6.333194  146.7161 2.158316  138.2224 2.290944  8.493713       3.147500 
1 1 1 2  27 5  o 271.3871 1.616471  737.4456       6.203945  733.6812       12.40789  741.2099       12.40789  270.6936 2.291870  272.0806 2.280186  -1.387054      3.232943 
1 1 1 2  27 6  o 92.25294 2.244469  85.40118       2.924255  90.53883       5.848510  80.26354       5.848510  95.03749 3.076950  89.46840 3.268479  5.569092       4.488939 
1 1 1 2  27 7  o 74.36154 2.783414  55.56085       2.924255  52.73353       5.848510  58.38817       5.848510  72.46048 4.035656  76.26260 3.834455  -3.802124      5.566827 
1 1 1 2  27 8  f 140.7162 1.608576  198.3808       3.198909  189.8989       6.397818  206.8628       6.397818  137.7024 2.323061  143.7301 2.225637  -6.027695      3.217152 
1 1 1 2  27 9  f 150.5215 1.679691  227.1387       3.570500  241.0491       7.140999  213.2283       7.140999  155.1423 2.301436  145.9008 2.447211  9.241470       3.359382 
1 1 1 2  27 10 o 55.45108 3.634094  31.03588       2.843475  28.66093       5.686950  33.41083       5.686950  53.30960 5.333889  57.59256 4.937226  -4.282963      7.268189 
1 1 1 2  27 11 o 23.32220 5.969165  3.570499       2.778851  8.174990       5.557701  -1.033991      5.557701  28.30977 8.851085  18.33464 8.011369  9.975132       11.93833 
1 1 1 2  27 12 o 140.5236 1.610118  197.8477       3.198909  203.2115       6.397818  192.4839       6.397818  142.4321 2.245918  138.6151 2.307764  3.817032       3.220236 
1 1 1 2  27 13 o 14.80725 5.012073  -8.530425      3.021192  -10.40453      6.042384  -6.656316      6.042384  13.98311 6.799613  15.63140 7.365377  -1.648286      10.02415 
1 1 1 2  27 14 o 87.01579 2.534593  76.11142       3.118129  78.22787       6.236257  73.99497       6.236257  88.23192 3.534014  85.79965 3.634197  2.432266       5.069186 
1 1 1 2  27 15 o 113.7997 2.192564  130.2021       3.522031  121.0416       7.044063  139.3626       7.044063  109.7748 3.208415  117.8245 2.989218  -8.049683      4.385128 
1 1 1 2  27 16 o 145.8044 1.732258  213.2606       3.570500  206.4104       7.140999  220.1108       7.140999  143.4553 2.488928  148.1535 2.410000  -4.698212      3.464515 
1 1 1 2  27 17 o 50.63758 5.608557  28.38628       3.635124  15.08980       7.270248  41.68275       7.270248  37.25091 9.674039  64.02425 5.677731  -26.77333      11.21711 
1 1 1 2  27 18 o 32.18700 6.657841  8.869703       4.022871  -2.908099      8.045741  20.64750       8.045741  20.82078 9.330607  43.55321 9.499851  -22.73243      13.31568 
1 1 1 2  27 19 o 131.6025 2.448052  174.5021       4.556022  172.9027       9.112044  176.1016       9.112044  130.9948 3.478018  132.2102 3.446046  -1.215378      4.896105 
1 1 1 2  27 20 o 58.36081 4.886039  35.46265       3.974402  28.75787       7.948804  42.16744       7.948804  52.61656 7.553520  64.10506 6.199826  -11.48851      9.772078 
1 1 1 2  27 21 o 76.60300 4.014800  60.39152       4.313681  69.08351       8.627361  51.69954       8.627361  82.27640 5.242914  70.92960 6.081637  11.34680       8.029599 
1 1 1 2  27 22 o 39.36489 10.65652  17.57784       8.595049  17.57784       8.595049  ?              ?         39.36489 10.65652  ?        ?         ?              ?        
1 1 1 2  27 23 o 18.73324 9.070637  -15.28368      10.53378  -15.28368      10.53378  ?              ?         18.73324 9.070637  ?        ?         ?              ?        
1 1 1 2  27 24 f 108.4563 3.679080  120.8800       5.638482  115.4515       11.27696  126.3084       11.27696  105.9537 5.321646  110.9589 5.081594  -5.005196      7.358160 
1 1 1 2  27 25 o 26.08112 11.32958  1.357113       10.98615  1.357113       10.98615  ?              ?         26.08112 11.32958  ?        ?         ?              ?        
1 1 1 2  27 26 o 50.54511 11.91190  30.92279       11.85858  30.92279       11.85858  ?              ?         50.54511 11.91190  ?        ?         ?              ?        
1 1 1 2  27 27 o 43.59656 14.56618  25.49434       14.92824  25.49434       14.92824  ?              ?         43.59656 14.56618  ?        ?         ?              ?        
1 1 1 2  27 28 o 41.25466 14.42466  23.55560       14.70206  23.55560       14.70206  ?              ?         41.25466 14.42466  ?        ?         ?              ?        
1 1 1 2  28 0  o 176.5972 3.351066  312.6853       11.82627  312.6853       11.82627  312.6853       11.82627  176.5972 3.351066  176.5972 3.351066  0.000000       0.000000 
1 1 1 2  28 1  o 46.82731 4.416234  22.16618       2.924255  21.77843       5.848510  22.55393       5.848510  46.41329 6.300470  47.24133 6.190037  -0.8280373     8.832467 
1 1 1 2  28 2  o 34.05989 6.198237  12.29480       3.021192  10.53378       6.042384  14.05581       6.042384  31.69574 9.069531  36.42404 8.450809  -4.728294      12.39647 
1 1 1 2  28 3  o 41.93458 4.762037  18.70877       2.633445  25.49434       5.266891  11.92321       5.266891  50.29805 5.235682  33.57112 7.955855  16.72693       9.524075 
1 1 1 2  28 4  o 160.8698 1.654725  259.2086       3.764373  256.1389       7.528745  262.2782       7.528745  159.9158 2.353972  161.8239 2.326215  -1.908157      3.309450 
1 1 1 2  28 5  o 187.6572 1.698685  352.7848       4.507554  359.0856       9.015107  346.4839       9.015107  189.3361 2.380716  185.9784 2.423698  3.357666       3.397370 
1 1 1 2  28 6  o 71.01027 3.123000  50.74633       3.134285  52.79816       6.268569  48.69450       6.268569  72.45500 4.325836  69.56553 4.505514  2.889473       6.246000 
1 1 1 2  28 7  o 190.4420 1.687065  363.5286       4.539866  346.3223       9.079732  380.7348       9.079732  185.9245 2.441779  194.9594 2.328621  -9.034897      3.374131 
1 1 1 2  28 8  o 20.07256 5.995636  0.2746538      2.956567  1.971045       5.913135  -1.421737      5.913135  21.49141 8.743494  18.65370 8.206211  2.837711       11.99127 
1 1 1 2  28 9  o 79.19981 2.784008  63.07344       3.118129  63.68738       6.236257  62.45951       6.236257  79.58740 3.917867  78.81223 3.956402  0.7751694      5.568016 
1 1 1 2  28 10 o 57.94286 3.788202  34.29942       3.053504  41.32732       6.107008  27.27151       6.107008  64.00737 4.770551  51.87834 5.885894  12.12903       7.576404 
1 1 1 2  28 11 o 31.40443 5.441248  9.467479       2.956567  0.6462443E-01  5.913135  18.87033       5.913135  19.76200 8.441316  43.04686 6.868253  -23.28487      10.88250 
1 1 1 2  28 12 o 57.65913 3.880751  34.08938       3.101973  26.43139       6.203945  41.74738       6.203945  51.01838 6.080109  64.29987 4.824229  -13.28149      7.761501 
1 1 1 2  28 13 o 184.1646 1.631482  340.0053       4.249056  337.2103       8.498112  342.8003       8.498112  183.4058 2.316751  184.9235 2.297738  -1.517654      3.262964 
1 1 1 2  28 14 o 115.4633 2.117912  134.3542       3.441251  119.0382       6.882501  149.6702       6.882501  108.8309 3.162016  122.0957 2.818486  -13.26482      4.235824 
1 1 1 2  28 15 o 117.8475 2.386512  140.1542       3.958246  155.9064       7.916492  124.4020       7.916492  124.5309 3.178527  111.1642 3.560719  13.36661       4.773023 
1 1 1 2  28 16 o 43.77280 6.203320  21.26143       3.796685  10.33991       7.593370  32.18296       7.593370  31.56695 10.38865  55.97865 6.782381  -24.41170      12.40664 
1 1 1 2  28 17 o 91.51857 2.825943  84.69032       3.651280  79.03568       7.302560  90.34495       7.302560  88.42923 4.129042  94.60791 3.859382  -6.178680      5.651886 
1 1 1 2  28 18 o 120.7742 2.512972  147.3437       4.281368  135.3882       8.562737  159.2992       8.562737  115.8247 3.696421  125.7238 3.405377  -9.899063      5.025945 
1 1 1 2  28 19 o 83.01883 3.697662  70.40830       4.329836  76.19220       8.659673  64.62443       8.659673  86.50231 5.005457  79.53535 5.443914  6.966957       7.395323 
1 1 1 2  28 20 o 111.9997 2.795547  127.1001       4.426773  130.3798       8.853546  123.8204       8.853546  113.4638 3.901484  110.5355 4.004842  2.928299       5.591095 
1 1 1 2  28 21 o 87.77570 3.806903  79.40726       4.685271  67.75871       9.370542  91.05581       9.370542  81.14029 5.774285  94.41111 4.962627  -13.27082      7.613805 
1 1 1 2  28 22 o 77.39326 4.665228  62.54029       5.089174  56.90181       10.17835  68.17876       10.17835  73.75052 6.900526  81.03601 6.280138  -7.285492      9.330456 
1 1 1 2  28 23 o 57.90574 9.346735  36.51280       10.82459  36.51280       10.82459  ?              ?         57.90574 9.346735  ?        ?         ?              ?        
1 1 1 2  28 24 o 31.84771 11.56627  10.92153       9.532103  10.92153       9.532103  ?              ?         31.84771 11.56627  ?        ?         ?              ?        
1 1 1 2  28 25 o 42.29416 12.34247  22.29543       11.08309  22.29543       11.08309  ?              ?         42.29416 12.34247  ?        ?         ?              ?        
1 1 1 2  28 26 o 45.33759 14.09493  28.20856       14.12044  28.20856       14.12044  ?              ?         45.33759 14.09493  ?        ?         ?              ?        
1 1 1 2  29 0  o 36.71107 14.25568  18.87033       9.919850  18.87033       9.919850  18.87033       9.919850  36.71107 14.25568  36.71107 14.25568  0.000000       0.000000 
1 1 1 2  29 1  o 49.26309 5.400040  27.10995       3.344314  41.81200       6.688628  12.40789       6.688628  64.36137 5.196152  34.16482 9.467933  30.19654       10.80008 
1 1 1 2  29 2  o 31.67521 6.428158  10.53378       3.069660  8.271927       6.139321  12.79564       6.139321  28.71402 9.341180  34.63639 8.833301  -5.922365      12.85632 
1 1 1 2  29 3  o 65.32078 3.115532  42.99140       2.875787  41.03651       5.751574  44.94629       5.751574  63.82440 4.505780  66.81715 4.303965  -2.992752      6.231064 
1 1 1 2  29 4  o 20.10148 5.710207  -0.7916494     2.875787  5.945447       5.751574  -7.528745      5.751574  25.52427 9.012502  14.67869 7.014319  10.84558       11.42041 
1 1 1 2  29 5  o 113.4326 1.843060  129.0065       2.956567  129.7012       5.913135  128.3118       5.913135  113.7389 2.599435  113.1264 2.613508  0.6124344      3.686120 
1 1 1 2  29 6  o 104.7065 2.234662  110.3462       3.295846  99.03693       6.591691  121.6555       6.591691  99.30605 3.318877  110.1070 2.993312  -10.80093      4.469325 
1 1 1 2  29 7  o 36.44945 6.408976  14.26584       3.425095  19.96895       6.850189  8.562737       6.850189  43.45762 8.181608  29.44128 9.867175  14.01634       12.81795 
1 1 1 2  29 8  f 22.77258 6.070998  -1.050147      3.392782  -11.89089      6.785565  9.790600       6.785565  14.71210 7.166471  30.83307 9.801518  -16.12097      12.14200 
1 1 1 2  29 9  o 88.67105 3.084546  79.37495       3.861310  74.02729       7.722619  84.72263       7.722619  85.65559 4.507948  91.68651 4.211426  -6.030914      6.169093 
1 1 1 2  29 10 o 104.1300 2.457647  109.0537       3.618968  110.4108       7.237936  107.6966       7.237936  104.7816 3.453820  103.4783 3.497320  1.303299       4.915295 
1 1 1 2  29 11 o 49.94814 4.389161  25.67206       3.053504  20.64750       6.107008  30.69660       6.107008  44.91837 6.797895  54.97791 5.554057  -10.05954      8.778321 
1 1 1 2  29 12 f 112.9059 2.096533  128.5541       3.328158  112.6727       6.656316  144.4356       6.656316  105.8729 3.143542  119.9389 2.774877  -14.06609      4.193066 
1 1 1 2  29 13 o 46.27885 5.946242  23.36173       3.699748  14.47587       7.399497  32.24759       7.399497  36.44327 9.897505  56.11443 6.593221  -19.67117      11.89248 
1 1 1 2  29 14 o 201.6111 1.745347  408.0386       4.976081  403.1272       9.952163  412.9501       9.952163  200.3930 2.483161  202.8291 2.453336  -2.436142      3.490695 
1 1 1 2  29 15 o 112.6263 2.688088  128.0048       4.281368  126.7608       8.562737  129.2489       8.562737  112.0740 3.820126  113.1786 3.782844  -1.104561      5.376176 
1 1 1 2  29 16 o 67.29455 4.402499  46.52959       4.184432  43.87999       8.368864  49.17919       8.368864  65.32589 6.405473  69.26321 6.041349  -3.937317      8.804997 
1 1 1 2  29 17 o 42.50731 5.660713  20.35670       3.861310  -0.1292489     7.722619  40.84264       7.722619  21.97388 9.521439  63.04073 6.125103  -41.06685      11.32143 
1 1 1 2  29 18 o 110.7421 2.880761  125.2583       4.459085  146.9236       8.918171  103.5930       8.918171  120.5240 3.699748  100.9603 4.416674  19.56377       5.761523 
1 1 1 2  29 19 o 78.27373 4.043953  63.42887       4.426773  73.99497       8.853546  52.86278       8.853546  85.02318 5.206549  71.52427 6.189190  13.49891       8.087907 
1 1 1 2  29 20 o 100.3354 3.328688  102.8659       4.717583  97.16283       9.435166  108.5690       9.435166  97.49339 4.838875  103.1774 4.572302  -5.684036      6.657376 
1 1 1 2  29 21 o 60.20396 7.648153  38.38691       9.208981  38.38691       9.208981  ?              ?         60.20396 7.648153  ?        ?         ?              ?        
1 1 1 2  29 22 o 91.85927 4.348478  88.13158       5.638482  94.09316       11.27696  82.16996       11.27696  95.10424 5.928739  88.61430 6.362948  6.489937       8.696957 
1 1 1 2  29 23 o 21.99359 10.27040  -6.979438      11.11540  -6.979438      11.11540  ?              ?         21.99359 10.27040  ?        ?         ?              ?        
1 1 1 2  29 24 o 38.67818 11.65631  18.28871       9.758288  18.28871       9.758288  ?              ?         38.67818 11.65631  ?        ?         ?              ?        
1 1 1 2  29 25 o 81.52670 8.085317  73.57491       13.18338  73.57491       13.18338  ?              ?         81.52670 8.085317  ?        ?         ?              ?        
1 1 1 2  30 0  o 14.14265 9.734958  -4.782208      8.562737  -4.782208      8.562737  -4.782208      8.562737  14.14265 9.734958  14.14265 9.734958  0.000000       0.000000 
1 1 1 2  30 1  o 54.86700 4.625020  30.68045       3.586656  31.85984       7.173312  29.50105       7.173312  55.94177 6.411409  53.79222 6.667612  2.149555       9.250039 
1 1 1 2  30 2  o 131.5327 2.198166  173.7912       4.087495  168.5082       8.174990  179.0743       8.174990  129.5244 3.155772  133.5409 3.060855  -4.016541      4.396332 
1 1 1 2  30 3  o 133.5347 2.088435  179.0743       3.942090  185.3752       7.884180  172.7734       7.884180  135.8939 2.900858  131.1754 3.005205  4.718536       4.176869 
1 1 1 2  30 4  o 61.49649 3.680117  38.30613       3.198909  36.90055       6.397818  39.71171       6.397818  60.35367 5.300272  62.63930 5.106873  -2.285629      7.360233 
1 1 1 2  30 5  o 87.83197 2.748439  77.77551       3.408938  72.96098       6.817877  82.59002       6.817877  85.09121 4.006217  90.57272 3.763759  -5.481514      5.496877 
1 1 1 2  30 6  f 95.21372 2.751802  91.94441       3.667436  106.9534       7.334872  76.93539       7.334872  103.0955 3.557320  87.33197 4.199420  15.76350       5.503604 
1 1 1 2  30 7  o 31.93186 6.234970  10.61456       3.166597  16.67310       6.333194  4.556022       6.333194  39.44576 8.290436  24.41797 9.314938  15.02779       12.46994 
1 1 1 2  30 8  o 139.4337 2.089313  195.3112       4.119807  196.7814       8.239614  193.8410       8.239614  139.9609 2.943542  138.9065 2.965885  1.054398       4.178626 
1 1 1 2  30 9  o 32.88062 6.971544  11.21234       3.699748  6.042384       7.399497  16.38229       7.399497  26.97543 10.12859  38.78582 9.582345  -11.81038      13.94309 
1 1 1 2  30 10 o 57.12886 4.335829  33.52392       3.473563  28.62862       6.947125  38.41922       6.947125  52.84442 6.573188  61.41329 5.656044  -8.568871      8.671658 
1 1 1 2  30 11 o 32.84091 6.903635  9.725976       4.168275  -1.421737      8.336551  20.87369       8.336551  22.07784 9.727435  43.60398 9.798862  -21.52613      13.80727 
1 1 1 2  30 12 o 21.07569 6.551889  -1.308645      3.780529  -0.6785564     7.561058  -1.938733      7.561058  21.48816 9.367214  20.66323 9.163205  0.8249283      13.10378 
1 1 1 2  30 13 o 46.17386 6.000286  23.28095       3.748217  31.08435       7.496434  15.47755       7.496434  54.89944 6.827423  37.44827 9.869143  17.45118       12.00057 
1 1 1 2  30 14 o 29.21450 6.411211  6.123165       3.748217  17.51322       7.496434  -5.266891      7.496434  39.83812 9.523840  18.59088 8.585509  21.24724       12.82242 
1 1 1 2  30 15 o 40.10676 10.59557  18.12715       8.627361  18.12715       8.627361  ?              ?         40.10676 10.59557  ?        ?         ?              ?        
1 1 1 2  30 16 o 26.20386 10.57575  4.426773       8.562737  4.426773       8.562737  ?              ?         26.20386 10.57575  ?        ?         ?              ?        
1 1 1 2  30 17 o 68.56767 4.688348  48.96917       4.523710  43.55687       9.047421  54.38146       9.047421  64.62099 7.000373  72.51436 6.238365  -7.893372      9.376696 
1 1 1 2  30 18 o 47.59867 9.082757  25.07428       8.336551  25.07428       8.336551  ?              ?         47.59867 9.082757  ?        ?         ?              ?        
1 1 1 2  30 19 f 29.74631 11.58278  7.819556       9.919850  7.819556       9.919850  ?              ?         29.74631 11.58278  ?        ?         ?              ?        
1 1 1 2  30 20 o 114.0775 2.884716  132.5770       4.652959  129.5397       9.305918  135.6144       9.305918  112.7462 4.126933  115.4087 4.031722  -2.662537      5.769433 
1 1 1 2  30 21 o 24.34941 10.72941  0.3231221E-01  10.14603  0.3231221E-01  10.14603  ?              ?         24.34941 10.72941  ?        ?         ?              ?        
1 1 1 2  30 22 o 42.33093 12.80501  22.65086       11.76165  22.65086       11.76165  ?              ?         42.33093 12.80501  ?        ?         ?              ?        
1 1 1 2  30 23 o 84.48290 6.731480  76.64457       11.37390  76.64457       11.37390  ?              ?         84.48290 6.731480  ?        ?         ?              ?        
1 1 1 2  31 0  o 64.43577 7.973061  44.07386       10.01679  44.07386       10.01679  44.07386       10.01679  64.43577 7.973061  64.43577 7.973061  0.000000       0.000000 
1 1 1 2  31 1  o 66.74482 4.048530  45.39866       3.812841  41.94125       7.625682  48.85607       7.625682  64.15480 5.943189  69.33484 5.499171  -5.180038      8.097060 
1 1 1 2  31 2  o 24.36262 7.066046  2.665757       3.893622  2.649601       7.787243  2.681914       7.787243  24.34989 9.991161  24.37536 9.994634  -0.2547073E-01 14.13209 
1 1 1 2  31 3  o 79.67625 3.703513  64.49518       4.168275  60.97314       8.336551  68.01721       8.336551  77.46604 5.380778  81.88647 5.090310  -4.420433      7.407026 
1 1 1 2  31 4  o 23.24378 6.838306  1.340957       3.796685  -1.777172      7.593370  4.459085       7.593370  20.86676 9.227061  25.62080 10.09510  -4.754042      13.67661 
1 1 1 2  31 5  o 101.0925 2.307290  103.2375       3.279690  115.9039       6.559380  90.57113       6.559380  107.3573 3.054931  94.82774 3.458576  12.52952       4.614580 
1 1 1 2  31 6  o 35.00454 7.325347  13.15107       4.039027  17.90097       8.078053  8.401175       8.078053  40.28741 10.04811  29.72166 10.66200  10.56574       14.65069 
1 1 1 2  31 7  o 39.03391 7.270050  16.83466       4.071339  17.57784       8.142678  16.09148       8.142678  39.89336 10.17232  38.17445 10.38934  1.718910       14.54010 
1 1 1 2  31 8  o 48.80143 5.749239  26.33446       3.667436  37.77298       7.334872  14.89593       7.334872  60.76731 6.035213  36.83554 9.787297  23.93176       11.49848 
1 1 1 2  31 9  o 116.6149 2.372230  137.0523       3.909778  131.4784       7.819556  142.6261       7.819556  114.2250 3.422874  119.0047 3.285398  -4.779709      4.744460 
1 1 1 2  31 10 o 138.9637 2.397821  194.9396       4.701427  210.0940       9.402855  179.7852       9.402855  144.4163 3.255468  133.5110 3.521378  10.90532       4.795641 
1 1 1 2  31 11 o 62.07928 4.692671  39.76018       4.119807  39.97021       8.239614  39.55015       8.239614  62.24844 6.618331  61.91011 6.654498  0.3383217      9.385343 
1 1 1 2  31 12 f 24.56030 10.49431  1.195552       9.144357  1.195552       9.144357  ?              ?         24.56030 10.49431  ?        ?         ?              ?        
1 1 1 2  31 13 f 66.44241 4.850171  45.99643       4.539866  50.47168       9.079732  41.52119       9.079732  69.81017 6.503159  63.07465 7.197608  6.735519       9.700342 
1 1 1 2  31 14 o 87.86023 3.406227  79.29417       4.184432  92.73605       8.368864  65.85229       8.368864  95.50981 4.381154  80.21065 5.216803  15.29916       6.812455 
1 1 1 2  31 15 f 108.6254 2.944796  119.8622       4.523710  119.1028       9.047421  120.6215       9.047421  108.2759 4.177948  108.9749 4.151148  -0.6990433     5.889591 
1 1 1 2  31 16 o 26.16109 10.91252  3.425095       9.499791  3.425095       9.499791  ?              ?         26.16109 10.91252  ?        ?         ?              ?        
1 1 1 2  31 17 o 49.15023 10.46850  27.62694       9.984474  27.62694       9.984474  ?              ?         49.15023 10.46850  ?        ?         ?              ?        
1 1 1 2  31 18 o 23.83584 10.47900  -0.6462443E-01 9.629039  -0.6462443E-01 9.629039  ?              ?         23.83584 10.47900  ?        ?         ?              ?        
1 1 1 2  31 19 o 63.26675 8.988844  43.94461       11.37390  43.94461       11.37390  ?              ?         63.26675 8.988844  ?        ?         ?              ?        
1 1 1 2  31 20 o 22.95022 10.21548  -0.9047420     9.499791  -0.9047420     9.499791  ?              ?         22.95022 10.21548  ?        ?         ?              ?        
1 1 1 2  31 21 o 46.37805 12.42604  27.69157       11.76165  27.69157       11.76165  ?              ?         46.37805 12.42604  ?        ?         ?              ?        
1 1 1 2  31 22 o 34.74874 13.00595  14.60512       12.18170  14.60512       12.18170  ?              ?         34.74874 13.00595  ?        ?         ?              ?        
1 1 1 2  32 0  o 17.74505 11.82595  -1.550986      10.88922  -1.550986      10.88922  -1.550986      10.88922  17.74505 11.82595  17.74505 11.82595  0.000000       0.000000 
1 1 1 2  32 1  o 90.43394 3.398207  83.04239       4.345993  83.59171       8.691985  82.49309       8.691985  90.73765 4.789624  90.13023 4.821903  0.6074142      6.796415 
1 1 1 2  32 2  o 68.41192 4.510781  48.09673       4.362149  46.46496       8.724298  49.72849       8.724298  67.21931 6.489429  69.60452 6.267048  -2.385208      9.021562 
1 1 1 2  32 3  o 26.73108 7.180401  5.509233       3.845154  8.627361       7.690307  2.391104       7.690307  29.59897 10.42437  23.86318 9.877503  5.735790       14.36080 
1 1 1 2  32 4  o 28.16990 10.91618  6.268569       8.788922  6.268569       8.788922  ?              ?         28.16990 10.91618  ?        ?         ?              ?        
1 1 1 2  32 5  o 42.38218 5.918447  20.00126       3.473563  29.88880       6.947125  10.11372       6.947125  53.88870 6.445810  30.87566 9.927918  23.01304       11.83689 
1 1 1 2  32 6  o 80.33202 3.533957  65.77151       4.006714  70.50525       8.013429  61.03777       8.013429  83.27837 4.811230  77.38567 5.177593  5.892708       7.067914 
1 1 1 2  32 7  o 41.84374 9.844571  19.45195       8.110365  19.45195       8.110365  ?              ?         41.84374 9.844571  ?        ?         ?              ?        
1 1 1 2  32 8  o 52.78604 6.221018  30.69660       4.378305  40.45489       8.756610  20.93831       8.756610  62.38805 7.017859  43.18403 10.27394  19.20402       12.44204 
1 1 1 2  32 9  o 89.17795 3.051605  80.81284       3.845154  84.69032       7.690307  76.93539       7.690307  91.35195 4.209164  87.00394 4.419517  4.348015       6.103211 
1 1 1 2  32 10 o 65.24763 5.199876  45.12401       4.685271  34.41251       9.370542  55.83551       9.370542  57.03928 8.214112  73.45597 6.378339  -16.41669      10.39975 
1 1 1 2  32 11 o 39.42265 11.47881  17.83634       9.596727  17.83634       9.596727  ?              ?         39.42265 11.47881  ?        ?         ?              ?        
1 1 1 2  32 12 o 86.62512 3.644915  76.93539       4.459085  72.37936       8.918171  81.49140       8.918171  83.99538 5.308727  89.25485 4.995903  -5.259468      7.289831 
1 1 1 2  32 13 o 83.88869 4.683404  73.86572       5.493076  61.58708       10.98615  86.14436       10.98615  76.57027 7.173903  91.20710 6.022641  -14.63683      9.366808 
1 1 1 2  32 14 o 76.60094 4.384803  60.95699       4.749896  60.39152       9.499791  61.52246       9.499791  76.23185 6.230855  76.97004 6.171096  -0.7381897     8.769606 
1 1 1 2  32 15 o 33.35472 11.56578  12.31095       9.435166  12.31095       9.435166  ?              ?         33.35472 11.56578  ?        ?         ?              ?        
1 1 1 2  32 16 o 56.40314 8.793703  34.73563       9.919850  34.73563       9.919850  ?              ?         56.40314 8.793703  ?        ?         ?              ?        
1 1 1 2  32 17 f 27.93913 11.16224  6.559380       9.402855  6.559380       9.402855  ?              ?         27.93913 11.16224  ?        ?         ?              ?        
1 1 1 2  32 18 o 42.83968 12.12509  22.78011       10.85690  22.78011       10.85690  ?              ?         42.83968 12.12509  ?        ?         ?              ?        
1 1 1 2  32 19 o 31.19049 12.19455  10.59841       11.01847  10.59841       11.01847  ?              ?         31.19049 12.19455  ?        ?         ?              ?        
1 1 1 2  32 20 o 23.67785 10.72794  -1.809484      10.92153  -1.809484      10.92153  ?              ?         23.67785 10.72794  ?        ?         ?              ?        
1 1 1 2  33 0  o 28.32493 15.95041  12.79564       13.57113  12.79564       13.57113  12.79564       13.57113  28.32493 15.95041  28.32493 15.95041  0.000000       0.000000 
1 1 1 2  33 1  f 27.37710 10.54472  6.236257       8.174990  6.236257       8.174990  ?              ?         27.37710 10.54472  ?        ?         ?              ?        
1 1 1 2  33 2  o 30.63247 10.61634  9.725976       7.948804  9.725976       7.948804  ?              ?         30.63247 10.61634  ?        ?         ?              ?        
1 1 1 2  33 3  o 72.88593 4.795105  55.60931       4.879144  45.75409       9.758288  65.46455       9.758288  66.12521 7.378646  79.64664 6.125989  -13.52144      9.590211 
1 1 1 2  33 4  f 73.73766 4.545854  57.12799       4.620646  71.31306       9.241293  42.94293       9.241293  83.35626 5.543251  64.11906 7.206354  19.23720       9.091708 
1 1 1 2  33 5  o 23.03178 10.09634  -0.5816199     8.885859  -0.5816199     8.885859  ?              ?         23.03178 10.09634  ?        ?         ?              ?        
1 1 1 2  33 6  o 36.72311 10.75525  15.25136       8.401175  15.25136       8.401175  ?              ?         36.72311 10.75525  ?        ?         ?              ?        
1 1 1 2  33 7  o 33.81312 10.89896  12.66639       8.368864  12.66639       8.368864  ?              ?         33.81312 10.89896  ?        ?         ?              ?        
1 1 1 2  33 8  o 44.75306 10.64572  22.90936       9.402855  22.90936       9.402855  ?              ?         44.75306 10.64572  ?        ?         ?              ?        
1 1 1 2  33 9  f 33.22789 10.82169  12.27864       8.239614  12.27864       8.239614  ?              ?         33.22789 10.82169  ?        ?         ?              ?        
1 1 1 2  33 10 o 87.87051 3.854288  80.23122       4.717583  95.74109       9.435166  64.72137       9.435166  96.69592 4.878782  79.04510 5.968217  17.65082       7.708575 
1 1 1 2  33 11 o 143.5365 2.937297  209.6578       5.961604  213.6807       11.92321  205.6349       11.92321  144.9379 4.113214  142.1352 4.194320  2.802673       5.874594 
1 1 1 2  33 12 o 70.38837 4.944785  53.47672       4.701427  70.76376       9.402855  36.18968       9.402855  82.66812 5.687110  58.10861 8.090758  24.55951       9.889569 
1 1 1 2  33 13 f 95.03539 4.090292  93.94777       5.493076  89.82796       10.98615  98.06756       10.98615  92.86787 5.914938  97.20290 5.651145  -4.335030      8.180583 
1 1 1 2  33 14 o 26.33006 11.28487  2.714226       10.63072  2.714226       10.63072  ?              ?         26.33006 11.28487  ?        ?         ?              ?        
1 1 1 2  33 15 o 42.25919 10.84301  21.39068       9.208981  21.39068       9.208981  ?              ?         42.25919 10.84301  ?        ?         ?              ?        
1 1 1 2  33 16 o 36.51627 12.51417  16.44692       11.01847  16.44692       11.01847  ?              ?         36.51627 12.51417  ?        ?         ?              ?        
1 1 1 2  33 17 o 45.36093 11.22919  25.65590       10.14603  25.65590       10.14603  ?              ?         45.36093 11.22919  ?        ?         ?              ?        
1 1 1 2  34 0  o 18.71377 12.36623  -0.6462443E-01 11.50315  -0.6462443E-01 11.50315  -0.6462443E-01 11.50315  18.71377 12.36623  18.71377 12.36623  0.000000       0.000000 
1 1 1 2  34 1  o 58.57169 7.861290  36.41587       9.208981  36.41587       9.208981  ?              ?         58.57169 7.861290  ?        ?         ?              ?        
1 1 1 2  34 2  o 32.59251 11.78552  11.14771       9.887537  11.14771       9.887537  ?              ?         32.59251 11.78552  ?        ?         ?              ?        
1 1 1 2  34 3  f 80.44378 4.474884  67.93643       5.008393  81.42678       10.01679  54.44608       10.01679  88.82874 5.638258  72.05882 6.950423  16.76991       8.949767 
1 1 1 2  34 4  o 49.78155 10.51610  28.33781       10.14603  28.33781       10.14603  ?              ?         49.78155 10.51610  ?        ?         ?              ?        
1 1 1 2  34 5  o 37.99639 11.97493  16.83466       10.14603  16.83466       10.14603  ?              ?         37.99639 11.97493  ?        ?         ?              ?        
1 1 1 2  34 6  o 84.69113 4.387919  75.10974       5.186110  88.60010       10.37222  61.61939       10.37222  92.65558 5.597192  76.72669 6.759200  15.92889       8.775838 
1 1 1 2  34 7  o 37.69831 12.00644  16.67310       10.17835  16.67310       10.17835  ?              ?         37.69831 12.00644  ?        ?         ?              ?        
1 1 1 2  34 8  o 40.91846 11.09355  19.77507       9.305918  19.77507       9.305918  ?              ?         40.91846 11.09355  ?        ?         ?              ?        
1 1 1 2  34 9  o 36.26199 12.00853  15.50986       10.14603  15.50986       10.14603  ?              ?         36.26199 12.00853  ?        ?         ?              ?        
1 1 1 2  34 10 o 26.79597 11.02180  4.814519       9.499791  4.814519       9.499791  ?              ?         26.79597 11.02180  ?        ?         ?              ?        
1 1 1 2  34 11 o 91.38257 5.781241  87.14604       10.56609  87.14604       10.56609  ?              ?         91.38257 5.781241  ?        ?         ?              ?        
1 1 1 2  34 12 o 43.38586 12.61613  23.68485       11.60008  23.68485       11.60008  ?              ?         43.38586 12.61613  ?        ?         ?              ?        
1 1 1 2  34 13 o 63.41940 8.508658  44.42929       10.79228  44.42929       10.79228  ?              ?         63.41940 8.508658  ?        ?         ?              ?        
1 1 1 2  34 14 o 56.58977 10.52829  38.51616       11.47084  38.51616       11.47084  ?              ?         56.58977 10.52829  ?        ?         ?              ?        
1 1 1 2  34 15 o 19.03749 9.267194  -15.44524      11.27696  -15.44524      11.27696  ?              ?         19.03749 9.267194  ?        ?         ?              ?        
1 1 1 2  35 0  o 36.57951 17.24289  22.65086       14.12044  22.65086       14.12044  22.65086       14.12044  36.57951 17.24289  36.57951 17.24289  0.000000       0.000000 
1 1 1 2  35 1  o 15.10664 7.601213  -27.69157      10.17835  -27.69157      10.17835  ?              ?         15.10664 7.601213  ?        ?         ?              ?        
1 1 1 2  35 2  o 86.72228 6.837103  79.42342       11.85858  79.42342       11.85858  ?              ?         86.72228 6.837103  ?        ?         ?              ?        
1 1 1 2  35 3  o 122.8663 2.908294  154.2908       5.040706  141.9153       10.08141  166.6664       10.08141  117.8301 4.277944  127.9025 3.941053  -10.07240      5.816589 
1 1 1 2  35 4  o 75.77738 7.035761  60.94084       10.66303  60.94084       10.66303  ?              ?         75.77738 7.035761  ?        ?         ?              ?        
1 1 1 2  35 5  o 51.19824 10.92478  31.01973       10.85690  31.01973       10.85690  ?              ?         51.19824 10.92478  ?        ?         ?              ?        
1 1 1 2  35 6  o 54.97465 8.904651  33.41083       9.790600  33.41083       9.790600  ?              ?         54.97465 8.904651  ?        ?         ?              ?        
1 1 1 2  35 7  o 50.72515 11.19302  30.85816       11.05078  30.85816       11.05078  ?              ?         50.72515 11.19302  ?        ?         ?              ?        
1 1 1 2  35 8  o 34.95417 13.20830  14.08813       12.63408  14.08813       12.63408  ?              ?         34.95417 13.20830  ?        ?         ?              ?        
1 1 1 2  35 9  o 24.05517 10.40999  1.777172       9.208981  1.777172       9.208981  ?              ?         24.05517 10.40999  ?        ?         ?              ?        
1 1 1 2  35 10 o 20.29587 9.639852  -8.756610      10.59841  -8.756610      10.59841  ?              ?         20.29587 9.639852  ?        ?         ?              ?        
1 1 1 2  35 11 o 19.64574 9.377831  -9.499791      10.21066  -9.499791      10.21066  ?              ?         19.64574 9.377831  ?        ?         ?              ?        
1 1 1 2  36 0  o 23.20780 15.21248  4.459085       16.96391  4.459085       16.96391  4.459085       16.96391  23.20780 15.21248  23.20780 15.21248  0.000000       0.000000 
1 1 1 2  36 1  o 85.53722 6.478519  78.16325       11.08309  78.16325       11.08309  ?              ?         85.53722 6.478519  ?        ?         ?              ?        
1 1 1 2  36 2  o 25.56789 11.27106  1.712547       11.21234  1.712547       11.21234  ?              ?         25.56789 11.27106  ?        ?         ?              ?        
1 1 1 2  36 3  o 80.15122 8.264382  71.50694       13.24801  71.50694       13.24801  ?              ?         80.15122 8.264382  ?        ?         ?              ?        
1 1 1 2  36 4  o 33.10110 12.52515  13.05413       11.37390  13.05413       11.37390  ?              ?         33.10110 12.52515  ?        ?         ?              ?        
1 1 1 2  36 5  o 23.70304 10.71288  -1.357113      10.82459  -1.357113      10.82459  ?              ?         23.70304 10.71288  ?        ?         ?              ?        
1 1 1 2  36 6  o 47.76579 13.28877  30.14730       13.15107  30.14730       13.15107  ?              ?         47.76579 13.28877  ?        ?         ?              ?        
1 1 1 3  0  1  o 83.30817 1.067017  69.43894       1.777172  69.43894       1.777172  69.43894       1.777172  83.30817 1.067017  83.30817 1.067017  0.000000       0.000000 
1 1 1 3  0  2  o 391.4949 3.838727  1533.699       30.05036  1533.699       30.05036  1533.699       30.05036  391.4949 3.838727  391.4949 3.838727  0.000000       0.000000 
1 1 1 3  0  3  o 202.4186 2.155562  409.9127       8.724298  409.9127       8.724298  409.9127       8.724298  202.4186 2.155562  202.4186 2.155562  0.000000       0.000000 
1 1 1 3  0  4  o 177.6672 1.919223  315.7873       6.817877  315.7873       6.817877  315.7873       6.817877  177.6672 1.919223  177.6672 1.919223  0.000000       0.000000 
1 1 1 3  0  5  o 465.1800 5.332761  2165.694       49.59925  2165.694       49.59925  2165.694       49.59925  465.1800 5.332761  465.1800 5.332761  0.000000       0.000000 
1 1 1 3  0  6  o 254.4189 2.667742  647.5690       13.57113  647.5690       13.57113  647.5690       13.57113  254.4189 2.667742  254.4189 2.667742  0.000000       0.000000 
1 1 1 3  0  7  o 159.5519 1.843470  254.6849       5.880823  254.6849       5.880823  254.6849       5.880823  159.5519 1.843470  159.5519 1.843470  0.000000       0.000000 
1 1 1 3  0  8  o 43.70811 1.370620  19.16114       1.195552  19.16114       1.195552  19.16114       1.195552  43.70811 1.370620  43.70811 1.370620  0.000000       0.000000 
1 1 1 3  0  9  o 116.5689 1.608412  135.9698       3.748217  135.9698       3.748217  135.9698       3.748217  116.5689 1.608412  116.5689 1.608412  0.000000       0.000000 
1 1 1 3  0  10 o 130.4560 1.697299  170.2854       4.426773  170.2854       4.426773  170.2854       4.426773  130.4560 1.697299  130.4560 1.697299  0.000000       0.000000 
1 1 1 3  0  11 o 99.77857 1.701261  99.65086       3.392782  99.65086       3.392782  99.65086       3.392782  99.77857 1.701261  99.77857 1.701261  0.000000       0.000000 
1 1 1 3  0  12 o 137.2308 1.919832  188.4448       5.266891  188.4448       5.266891  188.4448       5.266891  137.2308 1.919832  137.2308 1.919832  0.000000       0.000000 
1 1 1 3  0  13 o 584.4063 5.698920  3417.760       66.59548  3417.760       66.59548  3417.760       66.59548  584.4063 5.698920  584.4063 5.698920  0.000000       0.000000 
1 1 1 3  0  14 o 39.76803 3.209593  16.12379       2.520353  16.12379       2.520353  16.12379       2.520353  39.76803 3.209593  39.76803 3.209593  0.000000       0.000000 
1 1 1 3  0  15 o 1277.045 14.12891  16346.55       360.7659  16346.55       360.7659  16346.55       360.7659  1277.045 14.12891  1277.045 14.12891  -0.000000      0.000000 
1 1 1 3  0  16 o 205.0122 2.459527  420.5111       10.08141  420.5111       10.08141  420.5111       10.08141  205.0122 2.459527  205.0122 2.459527  0.000000       0.000000 
1 1 1 3  0  17 o 25.34061 6.188015  7.464121       2.714226  7.464121       2.714226  7.464121       2.714226  25.34061 6.188015  25.34061 6.188015  0.000000       0.000000 
1 1 1 3  0  18 o 101.9934 2.156434  104.1746       4.394461  104.1746       4.394461  104.1746       4.394461  101.9934 2.156434  101.9934 2.156434  0.000000       0.000000 
1 1 1 3  0  19 o 45.04323 4.155149  20.80906       3.683592  20.80906       3.683592  20.80906       3.683592  45.04323 4.155149  45.04323 4.155149  0.000000       0.000000 
1 1 1 3  0  20 o 223.3695 3.010114  499.3206       13.44188  499.3206       13.44188  499.3206       13.44188  223.3695 3.010114  223.3695 3.010114  0.000000       0.000000 
1 1 1 3  0  21 o 79.78080 3.047267  63.94587       4.846832  63.94587       4.846832  63.94587       4.846832  79.78080 3.047267  79.78080 3.047267  0.000000       0.000000 
1 1 1 3  0  22 o 12.45334 8.203069  -0.5816199     5.008393  -0.5816199     5.008393  -0.5816199     5.008393  12.45334 8.203069  12.45334 8.203069  0.000000       0.000000 
1 1 1 3  0  23 o 172.2953 2.814776  297.2077       9.693664  297.2077       9.693664  297.2077       9.693664  172.2953 2.814776  172.2953 2.814776  0.000000       0.000000 
1 1 1 3  0  24 o 224.7564 3.142653  505.7184       14.12044  505.7184       14.12044  505.7184       14.12044  224.7564 3.142653  224.7564 3.142653  0.000000       0.000000 
1 1 1 3  0  25 o 210.1581 2.991834  442.1603       12.56945  442.1603       12.56945  442.1603       12.56945  210.1581 2.991834  210.1581 2.991834  0.000000       0.000000 
1 1 1 3  0  26 o 47.48886 8.232803  24.36341       7.173312  24.36341       7.173312  24.36341       7.173312  47.48886 8.232803  47.48886 8.232803  0.000000       0.000000 
1 1 1 3  0  27 o 192.4076 3.125458  370.7826       12.02014  370.7826       12.02014  370.7826       12.02014  192.4076 3.125458  192.4076 3.125458  0.000000       0.000000 
1 1 1 3  0  28 o 241.3947 3.515399  583.6232       16.96391  583.6232       16.96391  583.6232       16.96391  241.3947 3.515399  241.3947 3.515399  0.000000       0.000000 
1 1 1 3  0  29 o 86.94363 5.966081  76.90307       10.27528  76.90307       10.27528  76.90307       10.27528  86.94363 5.966081  86.94363 5.966081  0.000000       0.000000 
1 1 1 3  0  30 o 124.5073 4.777507  156.0680       11.85858  156.0680       11.85858  156.0680       11.85858  124.5073 4.777507  124.5073 4.777507  0.000000       0.000000 
1 1 1 3  0  31 o 15.90778 11.06229  -8.885859      11.85858  -8.885859      11.85858  -8.885859      11.85858  15.90778 11.06229  15.90778 11.06229  0.000000       0.000000 
1 1 1 3  0  32 o 45.88019 16.22626  28.30550       13.50651  28.30550       13.50651  28.30550       13.50651  45.88019 16.22626  45.88019 16.22626  0.000000       0.000000 
1 1 1 3  0  33 o 76.78036 10.21596  62.94419       15.25136  62.94419       15.25136  62.94419       15.25136  76.78036 10.21596  76.78036 10.21596  0.000000       0.000000 
1 1 1 3  0  34 o 78.56630 9.549215  65.46455       14.63743  65.46455       14.63743  65.46455       14.63743  78.56630 9.549215  78.56630 9.549215  0.000000       0.000000 
1 1 1 3  0  35 o 74.38219 13.50484  62.16870       18.22409  62.16870       18.22409  62.16870       18.22409  74.38219 13.50484  74.38219 13.50484  0.000000       0.000000 
1 1 1 3  0  36 o 19.26827 13.68649  -19.90433      20.55057  -19.90433      20.55057  -19.90433      20.55057  19.26827 13.68649  19.26827 13.68649  0.000000       0.000000 
1 1 1 3  0  37 o 20.01384 14.30029  -24.46035      23.39404  -24.46035      23.39404  -24.46035      23.39404  20.01384 14.30029  20.01384 14.30029  0.000000       0.000000 
1 1 1 3  0  38 o 31.50895 20.08909  11.50315       27.14226  11.50315       27.14226  11.50315       27.14226  31.50895 20.08909  31.50895 20.08909  0.000000       0.000000 
1 1 1 3  1  0  o 284.7099 2.877675  811.0366       16.38229  811.0366       16.38229  811.0366       16.38229  284.7099 2.877675  284.7099 2.877675  0.000000       0.000000 
1 1 1 3  1  1  o 191.5702 1.013786  367.0344       2.746538  368.7470       5.493076  365.3219       5.493076  192.0172 1.430361  191.1232 1.437051  0.8939514      2.027572 
1 1 1 3  1  2  o 304.9684 1.529165  930.5917       6.591691  965.3274       13.18338  895.8561       13.18338  310.6634 2.121812  299.2735 2.202565  11.38992       3.058329 
1 1 1 3  1  3  o 123.5704 0.7372665 153.6607       1.276332  129.4751       2.552665  177.8464       2.552665  113.7842 1.121713  133.3566 0.9570823 -19.57241      1.474533 
1 1 1 3  1  4  o 394.7525 2.252765  1559.404       12.56945  1619.165       25.13890  1499.642       25.13890  402.3220 3.124227  387.1830 3.246385  15.13895       4.505531 
1 1 1 3  1  5  o 36.60873 0.7618641 13.55497       0.3877466 10.69534       0.7754931 16.41460       0.7754931 32.70306 1.185658  40.51440 0.9570588 -7.811337      1.523728 
1 1 1 3  1  6  o 138.4178 0.8171392 191.6114       1.599455  188.9618       3.198909  194.2610       3.198909  137.4607 1.163572  139.3749 1.147591  -1.914200      1.634278 
1 1 1 3  1  7  o 162.2613 0.9352404 264.4109       2.132606  298.5648       4.265213  230.2568       4.265213  172.7856 1.234249  151.7369 1.405463  21.04877       1.870481 
1 1 1 3  1  8  o 275.5863 1.440041  760.1933       5.606169  718.9144       11.21234  801.4721       11.21234  268.0970 2.091098  283.0756 1.980450  -14.97858      2.880082 
1 1 1 3  1  9  o 328.0270 1.714236  1076.659       7.948804  1113.737       15.89761  1039.581       15.89761  333.6787 2.382173  322.3753 2.465699  11.30341       3.428472 
1 1 1 3  1  10 o 99.35559 0.7515406 99.08540       1.050147  111.0894       2.100294  87.08142       2.100294  105.3965 0.9963773 93.31467 1.125382  12.08184       1.503081 
1 1 1 3  1  11 o 434.7483 2.197019  1890.991       13.50651  1921.963       27.01301  1860.020       27.01301  438.3102 3.081495  431.1863 3.132406  7.123962       4.394039 
1 1 1 3  1  12 o 669.4704 3.261306  4486.809       30.85816  4668.565       61.71633  4305.053       61.71633  683.0450 4.517735  655.8958 4.704736  27.14929       6.522613 
1 1 1 3  1  13 o 224.8512 1.285537  505.6539       4.087495  497.9958       8.174990  513.3118       8.174990  223.1483 1.831739  226.5541 1.804203  -3.405807      2.571073 
1 1 1 3  1  14 o 635.3795 3.130291  4041.838       28.09547  4264.760       56.19093  3818.916       56.19093  652.9220 4.303036  617.8371 4.547391  35.08490       6.260582 
1 1 1 3  1  15 o 520.5704 2.579137  2711.043       18.98343  2776.265       37.96685  2645.821       37.96685  526.8349 3.603297  514.3059 3.691077  12.52899       5.158275 
1 1 1 3  1  16 o 206.5273 1.338696  426.5858       3.909778  421.5775       7.819556  431.5942       7.819556  205.3148 1.904284  207.7399 1.882055  -2.425064      2.677392 
1 1 1 3  1  17 o 244.0161 1.465683  595.5948       5.056861  581.3937       10.11372  609.7961       10.11372  241.1062 2.097358  246.9260 2.047926  -5.819778      2.931367 
1 1 1 3  1  18 o 134.6619 1.018029  181.3523       1.938733  180.7545       3.877466  181.9501       3.877466  134.4399 1.442081  134.8839 1.437335  -0.4439087     2.036057 
1 1 1 3  1  19 o 504.2122 2.542154  2543.536       18.12715  2538.577       36.25430  2548.497       36.25430  503.7203 3.598654  504.7040 3.591640  -0.9837036     5.084308 
1 1 1 3  1  20 o 341.6961 1.999326  1168.022       9.661352  1165.566       19.32270  1170.478       19.32270  341.3367 2.830446  342.0554 2.824499  -0.7186890     3.998652 
1 1 1 3  1  21 o 170.8021 1.332440  292.0055       3.215065  276.3987       6.430130  307.6123       6.430130  166.2334 1.934067  175.3707 1.833296  -9.137344      2.664881 
1 1 1 3  1  22 o 244.7066 1.592062  599.0685       5.509233  590.9904       11.01847  607.1465       11.01847  243.0560 2.266651  246.3571 2.236279  -3.301117      3.184125 
1 1 1 3  1  23 o 177.4688 1.476798  315.4641       3.699748  293.5888       7.399497  337.3395       7.399497  171.3056 2.159736  183.6319 2.014763  -12.32631      2.953596 
1 1 1 3  1  24 o 56.02245 2.460482  31.71444       1.922577  37.74067       3.845154  25.68821       3.845154  61.40085 3.131189  50.64404 3.796255  10.75681       4.920965 
1 1 1 3  1  25 o 157.6450 1.485979  248.6910       3.312002  242.0185       6.624004  255.3634       6.624004  155.5287 2.129511  159.7613 2.073094  -4.232590      2.971958 
1 1 1 3  1  26 o 31.33406 5.524656  10.30760       2.471884  12.76332       4.943769  7.851868       4.943769  34.93836 7.311177  27.72977 8.284564  7.208593       11.04931 
1 1 1 3  1  27 o 145.0261 1.766805  211.3380       3.602812  237.4301       7.205624  185.2459       7.205624  154.0217 2.339158  136.0304 2.648534  17.99133       3.533609 
1 1 1 3  1  28 o 184.4445 1.703369  340.5061       4.442930  344.2867       8.885859  336.7256       8.885859  185.4693 2.395506  183.4196 2.422276  2.049698       3.406739 
1 1 1 3  1  29 o 124.3150 2.042598  155.3733       3.570500  174.4860       7.140999  136.2606       7.140999  132.0022 2.704879  116.6278 3.061448  15.37440       4.085197 
1 1 1 3  1  30 o 63.81644 4.399718  42.45825       3.764373  27.14226       7.528745  57.77424       7.528745  51.81641 7.264828  75.81647 4.965112  -24.00007      8.799436 
1 1 1 3  1  31 o 49.36594 6.088645  25.83361       4.039027  17.51322       8.078053  34.15401       8.078053  40.60271 10.00033  58.12918 6.948364  -17.52647      12.17729 
1 1 1 3  1  32 o 78.40886 4.226344  62.08791       4.685271  60.48846       9.370542  63.68738       9.370542  77.38892 6.054189  79.42880 5.898705  -2.039886      8.452688 
1 1 1 3  1  33 o 60.97720 5.766353  38.32228       4.895300  30.72892       9.790600  45.91566       9.790600  54.75079 8.941058  67.20360 7.284283  -12.45280      11.53271 
1 1 1 3  1  34 o 132.7462 3.240919  178.4442       6.042384  154.5493       12.08477  202.3391       12.08477  123.7460 4.882893  141.7464 4.262813  -18.00043      6.481838 
1 1 1 3  1  35 o 53.29125 11.60083  31.31054       12.02014  31.31054       12.02014  ?              ?         53.29125 11.60083  ?        ?         ?              ?        
1 1 1 3  1  36 o 76.10190 6.680658  61.02161       7.189467  61.84558       14.37893  60.19766       14.37893  76.64325 9.380432  75.56054 9.514844  1.082710       13.36132 
1 1 1 3  1  37 o 63.26893 13.00963  45.88334       15.89761  45.88334       15.89761  ?              ?         63.26893 13.00963  ?        ?         ?              ?        
1 1 1 3  1  38 o 30.89794 13.59884  0.8401176      16.25304  0.8401176      16.25304  ?              ?         30.89794 13.59884  ?        ?         ?              ?        
1 1 1 3  1  39 o 84.32553 10.42261  78.61562       17.57784  78.61562       17.57784  ?              ?         84.32553 10.42261  ?        ?         ?              ?        
1 1 1 3  2  0  o 68.91663 1.078969  47.53127       1.486362  47.53127       1.486362  47.53127       1.486362  68.91663 1.078969  68.91663 1.078969  0.000000       0.000000 
1 1 1 3  2  1  o 296.0546 1.497529  876.7919       6.268569  897.7949       12.53714  855.7889       12.53714  299.6017 2.092301  292.5074 2.143046  7.094269       2.995058 
1 1 1 3  2  2  o 300.7421 1.523729  904.8228       6.478599  930.9473       12.95720  878.6983       12.95720  305.0854 2.123536  296.3987 2.185771  8.686646       3.047458 
1 1 1 3  2  3  o 222.4279 1.298085  495.7663       4.071339  452.0802       8.142678  539.4524       8.142678  212.6076 1.914955  232.2482 1.753012  -19.64056      2.596171 
1 1 1 3  2  4  f 359.1776 1.988635  1290.728       10.09757  1249.966       20.19513  1331.489       20.19513  353.5033 2.856428  364.8520 2.767579  -11.34869      3.977270 
1 1 1 3  2  5  o 227.1766 1.287468  516.1715       4.135963  524.1041       8.271927  508.2388       8.271927  228.9225 1.806709  225.4307 1.834694  3.491837       2.574937 
1 1 1 3  2  6  o 701.5386 3.923645  4929.455       38.88775  4672.669       77.77550  5186.240       77.77550  683.2369 5.691693  719.8401 5.402276  -36.60321      7.847290 
1 1 1 3  2  7  o 204.3271 1.151763  417.5384       3.328158  417.5384       6.656316  417.5384       6.656316  204.3271 1.628838  204.3271 1.628838  0.000000       2.303525 
1 1 1 3  2  8  o 323.2417 1.668240  1045.187       7.625682  1032.989       15.25136  1057.385       15.25136  321.3549 2.372978  325.1285 2.345436  -3.773590      3.336480 
1 1 1 3  2  9  o 120.3233 0.7900671 145.0334       1.340957  157.0050       2.681914  133.0617       2.681914  125.2981 1.070213  115.3485 1.162526  9.949593       1.580134 
1 1 1 3  2  10 o 111.6103 0.8092853 124.6444       1.276332  130.4767       2.552665  118.8120       2.552665  114.2231 1.117403  108.9975 1.170975  5.225639       1.618571 
1 1 1 3  2  11 o 373.7752 1.885877  1397.535       9.968318  1411.818       19.93664  1383.254       19.93664  375.6857 2.653367  371.8647 2.680631  3.821014       3.771755 
1 1 1 3  2  12 o 190.7056 1.120398  363.7547       3.021192  356.0806       6.042384  371.4289       6.042384  188.6936 1.601110  192.7177 1.567678  -4.024078      2.240796 
1 1 1 3  2  13 o 536.5530 2.663657  2880.004       20.21129  2855.398       40.42258  2904.610       40.42258  534.2601 3.783043  538.8459 3.750848  -4.585876      5.327314 
1 1 1 3  2  14 o 144.4922 1.037030  208.9631       2.116450  221.0155       4.232900  196.9106       4.232900  148.6628 1.423658  140.3216 1.508286  8.341248       2.074061 
1 1 1 3  2  15 o 216.4610 1.281461  469.6257       3.909778  513.7965       7.819556  425.4549       7.819556  226.6640 1.724923  206.2581 1.895576  20.40590       2.562921 
1 1 1 3  2  16 o 344.7072 1.790075  1188.605       8.724298  1158.264       17.44860  1218.946       17.44860  340.3062 2.563661  349.1082 2.499024  -8.802032      3.580151 
1 1 1 3  2  17 o 424.7632 2.186606  1804.750       13.13492  1814.945       26.26983  1794.556       26.26983  425.9632 3.083580  423.5631 3.101053  2.400055       4.373213 
1 1 1 3  2  18 o 306.3800 1.652097  938.9767       7.157156  958.5095       14.31431  919.4441       14.31431  309.5677 2.311984  303.1923 2.360599  6.375336       3.304194 
1 1 1 3  2  19 o 121.8165 1.221514  149.3632       2.084138  173.1612       4.168275  125.5653       4.168275  131.5844 1.583879  112.0485 1.860031  19.53590       2.443028 
1 1 1 3  2  20 o 163.2251 1.238908  266.4788       2.859631  262.7952       5.719262  270.1624       5.719262  162.0968 1.764151  164.3535 1.739927  -2.256744      2.477817 
1 1 1 3  2  21 o 194.1393 1.356047  377.4713       3.715904  404.5166       7.431809  350.4259       7.431809  201.1048 1.847746  187.1739 1.985269  13.93088       2.712094 
1 1 1 3  2  22 o 154.0809 1.320206  237.5271       2.875787  244.7004       5.751574  230.3538       5.751574  156.4086 1.838637  151.7531 1.895043  4.655548       2.640412 
1 1 1 3  2  23 o 128.2911 1.354001  165.4062       2.439572  143.0139       4.879144  187.7986       4.879144  119.5639 2.040391  137.0183 1.780472  -17.45434      2.708002 
1 1 1 3  2  24 o 220.6632 1.600246  487.3005       4.992237  473.2124       9.984474  501.3886       9.984474  217.4709 2.295588  223.8554 2.230117  -6.384430      3.200492 
1 1 1 3  2  25 o 209.2133 1.507985  438.1051       4.459085  455.4407       8.918171  420.7696       8.918171  213.3564 2.089971  205.0703 2.174418  8.286057       3.015969 
1 1 1 3  2  26 o 87.36632 2.133570  76.48301       2.633445  72.50861       5.266891  80.45741       5.266891  85.09176 3.094830  89.64088 2.937773  -4.549126      4.267139 
1 1 1 3  2  27 o 263.0425 1.898049  692.7253       7.060219  702.1444       14.12044  683.3063       14.12044  264.8329 2.665915  261.2521 2.702455  3.580780       3.796098 
1 1 1 3  2  28 o 43.12583 5.475692  20.67982       3.166597  7.690307       6.333194  33.66933       6.333194  28.36026 9.487522  57.89141 5.469892  -29.53115      10.95138 
1 1 1 3  2  29 o 97.74766 2.554652  95.95112       3.522031  104.0130       7.044063  87.88922       7.044063  101.8715 3.457328  93.62383 3.761896  8.247665       5.109303 
1 1 1 3  2  30 o 76.69387 3.484554  59.59988       3.732061  48.82376       7.464121  70.37600       7.464121  69.66846 5.356887  83.71928 4.457827  -14.05083      6.969108 
1 1 1 3  2  31 o 287.8327 1.853755  829.8262       7.544902  844.8674       15.08980  814.7847       15.08980  290.4455 2.597700  285.2198 2.645294  5.225708       3.707509 
1 1 1 3  2  32 o 78.69960 4.406592  64.41440       4.685271  85.98280       9.370542  42.84600       9.370542  92.40260 5.070497  64.99660 7.208487  27.40600       8.813185 
1 1 1 3  2  33 o 163.3737 2.286718  267.8036       5.283047  271.1318       10.56609  264.4755       10.56609  164.3922 3.213684  162.3551 3.254007  2.037125       4.573437 
1 1 1 3  2  34 o 84.68106 4.694778  72.94482       5.622325  72.83173       11.24465  73.05791       11.24465  84.61429 6.644653  84.74783 6.634181  -0.1335449     9.389557 
1 1 1 3  2  35 o 85.16750 5.519362  75.22284       6.575536  62.84726       13.15107  87.59841       13.15107  77.90207 8.440772  92.43293 7.113845  -14.53086      11.03872 
1 1 1 3  2  36 o 50.81076 13.45681  29.69492       13.89425  29.69492       13.89425  ?              ?         50.81076 13.45681  ?        ?         ?              ?        
1 1 1 3  2  37 o 39.45530 14.91778  15.54217       16.12379  15.54217       16.12379  ?              ?         39.45530 14.91778  ?        ?         ?              ?        
1 1 1 3  2  38 o 78.98291 12.12993  70.18213       19.16114  70.18213       19.16114  ?              ?         78.98291 12.12993  ?        ?         ?              ?        
1 1 1 3  2  39 o 44.37882 16.80456  24.13722       20.48594  24.13722       20.48594  ?              ?         44.37882 16.80456  ?        ?         ?              ?        
1 1 1 3  3  0  o 28.77741 1.353809  8.336551       0.7754931 8.336551       0.7754931 8.336551       0.7754931 28.77741 1.353809  28.77741 1.353809  0.000000       0.000000 
1 1 1 3  3  1  o 344.5700 1.733370  1190.301       8.417332  1304.573       16.83466  1076.029       16.83466  361.1519 2.330690  327.9882 2.566352  33.16370       3.466739 
1 1 1 3  3  2  o 496.9652 2.651146  2471.367       18.62799  2535.152       37.25598  2407.583       37.25598  503.3826 3.700563  490.5479 3.797385  12.83475       5.302292 
1 1 1 3  3  3  o 223.0917 1.311184  497.8181       4.135963  509.2082       8.271927  486.4281       8.271927  225.6445 1.832956  220.5389 1.875390  5.105545       2.622368 
1 1 1 3  3  4  o 283.4404 1.582652  804.4125       6.333194  750.2896       12.66639  858.5355       12.66639  273.8929 2.312288  292.9879 2.161589  -19.09500      3.165303 
1 1 1 3  3  5  o 49.56764 0.6915618 24.57344       0.4846832 24.00798       0.9693664 25.13890       0.9693664 48.99725 0.9892050 50.13804 0.9666976 -1.140789      1.383124 
1 1 1 3  3  6  o 376.7929 2.064891  1420.203       11.00231  1400.638       22.00462  1439.768       22.00462  374.1966 2.940248  379.3891 2.900006  -5.192505      4.129782 
1 1 1 3  3  7  o 231.4727 1.291966  539.6786       4.184432  449.3983       8.368864  629.9589       8.368864  211.9715 1.974054  250.9740 1.667277  -39.00255      2.583931 
1 1 1 3  3  8  o 234.1562 1.288013  548.3867       4.265213  549.1461       8.530425  547.6274       8.530425  234.3183 1.820264  233.9940 1.822787  0.3242950      2.576027 
1 1 1 3  3  9  o 283.6536 1.527554  805.1718       6.123165  769.2892       12.24633  841.0546       12.24633  277.3285 2.207911  289.9787 2.111592  -12.65021      3.055109 
1 1 1 3  3  10 o 428.8239 2.190163  1839.890       13.28032  1875.724       26.56064  1804.056       26.56064  433.0021 3.067034  424.6457 3.127388  8.356415       4.380326 
1 1 1 3  3  11 o 282.5822 1.501260  799.1619       5.993915  838.9866       11.98783  759.3370       11.98783  289.6288 2.069517  275.5356 2.175369  14.09320       3.002521 
1 1 1 3  3  12 o 133.6818 0.9316246 178.7350       1.761016  182.3055       3.522031  175.1645       3.522031  135.0173 1.304289  132.3464 1.330611  2.670898       1.863249 
1 1 1 3  3  13 o 181.4250 1.109747  330.7155       2.827319  375.8233       5.654637  285.6077       5.654637  193.8565 1.458460  168.9934 1.673035  24.86308       2.219493 
1 1 1 3  3  14 f 215.6407 1.234375  465.0374       3.764373  464.6819       7.528745  465.3928       7.528745  215.5583 1.746336  215.7232 1.745002  -0.1648407     2.468749 
1 1 1 3  3  15 o 455.3828 2.302974  2074.202       14.83131  2068.596       29.66261  2079.808       29.66261  454.7673 3.261296  455.9984 3.252491  -1.231110      4.605947 
1 1 1 3  3  16 o 116.6574 1.030294  136.2767       1.696391  146.1805       3.392782  126.3731       3.392782  120.9022 1.403110  112.4127 1.509075  8.489548       2.060589 
1 1 1 3  3  17 o 280.0562 1.529709  784.4275       6.058540  786.3177       12.11708  782.5372       12.11708  280.3937 2.160727  279.7187 2.165940  0.6749573      3.059418 
1 1 1 3  3  18 o 303.9133 1.751861  923.9031       7.528745  909.1364       15.05749  938.6698       15.05749  301.4839 2.497230  306.3427 2.457622  -4.858826      3.503722 
1 1 1 3  3  19 o 143.5588 1.170947  206.2489       2.374948  195.6828       4.749896  216.8150       4.749896  139.8788 1.697862  147.2389 1.612990  -7.360123      2.341895 
1 1 1 3  3  20 o 272.5314 1.664755  743.1325       6.413974  720.2393       12.82795  766.0256       12.82795  268.3313 2.390319  276.7315 2.317761  -8.400238      3.329510 
1 1 1 3  3  21 o 406.4315 2.386941  1653.303       13.71653  1612.476       27.43307  1694.129       27.43307  401.4089 3.417098  411.4540 3.333674  -10.04514      4.773881 
1 1 1 3  3  22 f 208.7279 1.567767  436.2957       4.620646  464.3265       9.241293  408.2648       9.241293  215.4426 2.144723  202.0132 2.287299  13.42937       3.135534 
1 1 1 3  3  23 o 304.8737 1.916682  930.7695       8.255772  883.1574       16.51154  978.3815       16.51154  297.0652 2.779110  312.6822 2.640307  -15.61694      3.833364 
1 1 1 3  3  24 o 220.7306 1.589810  487.6882       4.959925  468.6887       9.919850  506.6878       9.919850  216.4268 2.291734  225.0343 2.204075  -8.607590      3.179621 
1 1 1 3  3  25 o 161.5155 1.507580  261.1311       3.441251  272.1981       6.882501  250.0642       6.882501  164.9414 2.086347  158.0895 2.176774  6.851929       3.015160 
1 1 1 3  3  26 o 41.96364 4.306246  18.33718       2.407260  23.55560       4.814519  13.11876       4.814519  48.44462 4.969097  35.48265 7.034422  12.96197       8.612492 
1 1 1 3  3  27 o 91.62837 2.432165  84.70647       3.118129  70.53757       6.236257  98.87537       6.236257  83.89664 3.716631  99.36009 3.138210  -15.46345      4.864330 
1 1 1 3  3  28 o 254.0398 1.785452  646.0666       6.413974  655.8734       12.82795  636.2598       12.82795  255.9700 2.505753  252.1096 2.544121  3.860336       3.570903 
1 1 1 3  3  29 o 30.66667 6.680589  8.805079       3.489719  2.714226       6.979438  14.89593       6.979438  23.78506 9.569324  37.54828 9.324652  -13.76323      13.36118 
1 1 1 3  3  30 o 248.0082 1.912606  616.2101       6.704784  593.5107       13.40957  638.9094       13.40957  243.4319 2.754275  252.5846 2.654471  -9.152634      3.825212 
1 1 1 3  3  31 o 166.6523 1.983313  278.4344       4.669115  263.3122       9.338230  293.5565       9.338230  162.1153 2.880121  171.1893 2.727457  -9.074051      3.966625 
1 1 1 3  3  32 f 112.8234 2.929642  127.9887       4.669115  135.0004       9.338230  120.9769       9.338230  115.9308 4.027501  109.7160 4.255636  6.214806       5.859284 
1 1 1 3  3  33 o 67.79343 5.028972  46.94965       4.782208  53.73521       9.564416  40.16408       9.564416  72.79801 6.569146  62.78884 7.616334  10.00917       10.05794 
1 1 1 3  3  34 o 44.53205 8.242517  21.66534       5.347671  16.12379       10.69534  27.20688       10.69534  38.99529 12.29583  50.06881 10.98039  -11.07352      16.48503 
1 1 1 3  3  35 o 82.93709 6.209267  73.30025       6.963282  49.56694       13.92656  97.03357       13.92656  68.62906 10.14626  97.24511 7.160547  -28.61605      12.41853 
1 1 1 3  3  36 o 97.42504 5.264127  98.32606       7.237936  105.3701       14.47587  91.28201       14.47587  101.0402 7.163425  93.80992 7.715533  7.230240       10.52825 
1 1 1 3  3  37 o 58.31828 14.36924  40.26102       16.67310  40.26102       16.67310  ?              ?         58.31828 14.36924  ?        ?         ?              ?        
1 1 1 3  3  38 o 32.98577 14.43406  2.617289       18.09484  2.617289       18.09484  ?              ?         32.98577 14.43406  ?        ?         ?              ?        
1 1 1 3  3  39 o 96.58978 11.05623  104.6269       21.35837  104.6269       21.35837  ?              ?         96.58978 11.05623  ?        ?         ?              ?        
1 1 1 3  3  40 o 46.22190 17.71854  29.82417       23.00630  29.82417       23.00630  ?              ?         46.22190 17.71854  ?        ?         ?              ?        
1 1 1 3  4  0  o 145.3805 1.700809  211.4511       4.943769  211.4511       4.943769  211.4511       4.943769  145.3805 1.700809  145.3805 1.700809  0.000000       0.000000 
1 1 1 3  4  1  o 423.3425 2.095869  1793.699       12.53714  1879.408       25.07428  1707.991       25.07428  433.4653 2.892305  413.2198 3.034013  20.24557       4.191737 
1 1 1 3  4  2  o 257.6667 1.339333  664.1129       4.879144  646.2120       9.758288  682.0139       9.758288  254.1931 1.919464  261.1404 1.868399  -6.947311      2.678667 
1 1 1 3  4  3  o 492.1138 3.171521  2435.210       21.90768  2777.267       43.81536  2093.153       43.81536  526.8677 4.158100  457.3600 4.790030  69.50769       6.343042 
1 1 1 3  4  4  o 488.2328 2.995978  2386.677       20.66366  2258.171       41.32732  2515.183       41.32732  475.0726 4.349580  501.3931 4.121250  -26.32056      5.991956 
1 1 1 3  4  5  o 426.2775 2.464490  1818.628       14.84746  1894.271       29.69492  1742.985       29.69492  435.1499 3.412034  417.4050 3.557088  17.74496       4.928981 
1 1 1 3  4  6  o 191.6418 1.255360  369.1671       3.376626  421.3513       6.753253  316.9828       6.753253  205.2569 1.645073  178.0268 1.896695  27.23007       2.510721 
1 1 1 3  4  7  o 160.1026 1.134989  256.4297       2.568821  248.1255       5.137642  264.7339       5.137642  157.5091 1.630903  162.6960 1.578909  -5.186829      2.269977 
1 1 1 3  4  8  o 316.0924 1.670214  999.6107       7.464122  1027.011       14.92824  972.2099       14.92824  320.4267 2.329432  311.7581 2.394202  8.668579       3.340428 
1 1 1 3  4  9  o 164.5900 0.9999319 271.0025       2.326479  280.2438       4.652959  261.7613       4.652959  167.3973 1.389795  161.7826 1.438028  5.614746       1.999864 
1 1 1 3  4  10 o 229.1140 1.341510  525.0734       4.345993  514.0873       8.691985  536.0597       8.691985  226.7164 1.916929  231.5115 1.877226  -4.795074      2.683019 
1 1 1 3  4  11 o 280.5964 1.506779  787.5942       5.977760  807.9023       11.95552  767.2858       11.95552  284.2151 2.103251  276.9776 2.158210  7.237518       3.013559 
1 1 1 3  4  12 o 341.6230 1.802761  1168.846       8.691985  1254.683       17.38397  1083.008       17.38397  354.1861 2.454073  329.0598 2.641461  25.12634       3.605522 
1 1 1 3  4  13 o 422.2710 2.139971  1783.505       12.77948  1788.093       25.55896  1778.917       25.55896  422.8143 3.022480  421.7277 3.030268  1.086578       4.279943 
1 1 1 3  4  14 o 330.2557 1.778066  1090.844       8.304239  1080.973       16.60848  1100.716       16.60848  328.7612 2.525918  331.7502 2.503160  -2.988983      3.556132 
1 1 1 3  4  15 f 428.9897 2.199162  1841.926       13.32879  1936.309       26.65758  1747.542       26.65758  439.9904 3.029336  417.9890 3.188790  22.00140       4.398324 
1 1 1 3  4  16 o 415.9435 2.104411  1730.787       12.37558  1684.920       24.75116  1776.655       24.75116  410.4298 3.015272  421.4571 2.936379  -11.02725      4.208823 
1 1 1 3  4  17 o 348.9533 1.899203  1218.138       9.370542  1189.671       18.74108  1246.605       18.74108  344.8744 2.717088  353.0323 2.654302  -8.157837      3.798406 
1 1 1 3  4  18 o 502.3678 2.509152  2525.507       17.82019  2448.523       35.64037  2602.490       35.64037  494.7057 3.602180  510.0299 3.493949  -15.32422      5.018304 
1 1 1 3  4  19 o 212.7958 1.487175  452.9203       4.475242  458.3811       8.950483  447.4596       8.950483  214.0789 2.090464  211.5127 2.115827  2.566193       2.974351 
1 1 1 3  4  20 o 462.9964 2.588698  2145.515       16.94776  2103.783       33.89552  2187.246       33.89552  458.4897 3.696431  467.5030 3.625165  -9.013306      5.177395 
1 1 1 3  4  21 o 165.2246 1.338365  273.5875       3.118129  249.4826       6.236257  297.6924       6.236257  157.9300 1.974374  172.5192 1.807410  -14.58919      2.676730 
1 1 1 3  4  22 o 377.1979 2.241221  1423.999       11.95552  1426.746       23.91104  1421.253       23.91104  377.5620 3.166505  376.8339 3.172623  0.7281189      4.482443 
1 1 1 3  4  23 o 144.6328 1.417304  209.6093       2.891943  192.7747       5.783886  226.4440       5.783886  138.8130 2.083337  150.4526 1.922162  -11.63959      2.834608 
1 1 1 3  4  24 o 298.4498 1.935079  892.1402       8.158834  844.9644       16.31767  939.3161       16.31767  290.5463 2.808101  306.3533 2.663211  -15.80695      3.870158 
1 1 1 3  4  25 o 236.7734 1.734299  561.5055       5.800042  529.2095       11.60008  593.8015       11.60008  229.9533 2.522269  243.5934 2.381034  -13.64008      3.468597 
1 1 1 3  4  26 o 70.27637 2.783756  49.55078       2.762694  52.60429       5.525389  46.49727       5.525389  72.44887 3.813303  68.10387 4.056590  4.345001       5.567513 
1 1 1 3  4  27 o 71.12478 3.176429  51.55413       3.118129  38.67772       6.236257  64.43055       6.236257  62.07279 5.023342  80.17677 3.889067  -18.10398      6.352859 
1 1 1 3  4  28 o 29.97769 6.366454  8.788922       3.118129  13.50651       6.236257  4.071339       6.236257  35.80669 8.766685  24.14868 9.234295  11.65801       12.73291 
1 1 1 3  4  29 o 23.77860 6.680439  1.227864       3.667436  7.173312       7.334872  -4.717583      7.334872  28.54059 10.16754  19.01661 8.667996  9.523985       13.36088 
1 1 1 3  4  30 o 50.68695 5.281233  27.04532       3.538188  35.57575       7.076375  18.51490       7.076375  59.43099 5.953438  41.94291 8.724807  17.48809       10.56247 
1 1 1 3  4  31 o 86.37144 3.512856  75.14205       4.281368  80.87747       8.562737  69.40664       8.562737  89.69165 4.773430  83.05124 5.155093  6.640411       7.025711 
1 1 1 3  4  32 o 140.4585 2.381993  198.3001       4.717583  215.8133       9.435166  180.7868       9.435166  146.6928 3.215961  134.2242 3.514704  12.46860       4.763985 
1 1 1 3  4  33 o 24.86198 7.297275  -4.749896      4.992237  9.047421       9.984474  -18.54721      9.984474  32.23064 11.82454  17.49332 8.554602  14.73732       14.59455 
1 1 1 3  4  34 o 57.75754 7.609772  37.88607       5.993915  60.13303       11.98783  15.63911       11.98783  76.58587 7.826399  38.92921 13.05305  37.65666       15.21954 
1 1 1 3  4  35 o 47.95329 13.35815  25.94671       13.28032  25.94671       13.28032  ?              ?         47.95329 13.35815  ?        ?         ?              ?        
1 1 1 3  4  36 o 94.24719 5.540843  92.39678       7.367185  85.23962       14.73437  99.55394       14.73437  90.45017 8.145020  98.04420 7.514146  -7.594032      11.08169 
1 1 1 3  4  37 o 90.01962 8.327556  85.04575       14.99287  85.04575       14.99287  ?              ?         90.01962 8.327556  ?        ?         ?              ?        
1 1 1 3  4  38 o 34.05487 14.64946  5.202266       18.03021  5.202266       18.03021  ?              ?         34.05487 14.64946  ?        ?         ?              ?        
1 1 1 3  4  39 o 52.07708 17.38352  36.83592       21.26144  36.83592       21.26144  ?              ?         52.07708 17.38352  ?        ?         ?              ?        
1 1 1 3  4  40 o 44.00254 17.28505  25.68821       22.19849  25.68821       22.19849  ?              ?         44.00254 17.28505  ?        ?         ?              ?        
1 1 1 3  5  0  f 651.9050 7.248533  4254.549       94.48091  4254.549       94.48091  4254.549       94.48091  651.9050 7.248533  651.9050 7.248533  0.000000       0.000000 
1 1 1 3  5  1  o 439.0027 2.179195  1929.928       13.50651  1800.437       27.01301  2059.419       27.01301  424.2544 3.183587  453.7510 2.976633  -29.49667      4.358391 
1 1 1 3  5  2  o 340.8466 1.726152  1161.979       8.320395  1170.575       16.64079  1153.385       16.64079  342.1074 2.432100  339.5858 2.450160  2.521667       3.452303 
1 1 1 3  5  3  o 343.9115 1.823731  1183.015       8.869703  1172.319       17.73941  1193.710       17.73941  342.3566 2.590780  345.4664 2.567457  -3.109863      3.647461 
1 1 1 3  5  4  o 115.0150 0.8068727 132.5447       1.308645  144.1448       2.617289  120.9446       2.617289  120.0579 1.090012  109.9721 1.189978  10.08572       1.613745 
1 1 1 3  5  5  o 144.8545 1.019406  210.1263       2.084138  225.4423       4.168275  194.8103       4.168275  150.1412 1.388118  139.5679 1.493279  10.57336       2.038812 
1 1 1 3  5  6  o 161.8696 1.129215  262.0520       2.584977  261.8582       5.169954  262.2459       5.169954  161.8097 1.597542  161.9295 1.596360  -0.1197662     2.258430 
1 1 1 3  5  7  o 466.5670 2.723042  2178.635       17.96559  2143.721       35.93118  2213.548       35.93118  462.8254 3.881721  470.3085 3.819959  -7.483032      5.446085 
1 1 1 3  5  8  o 189.3838 1.319892  359.6026       3.522031  324.0269       7.044063  395.1783       7.044063  179.9913 1.956778  198.7763 1.771856  -18.78500      2.639783 
1 1 1 3  5  9  o 290.2266 1.577232  843.4780       6.462442  786.2854       12.92488  900.6706       12.92488  280.3735 2.304940  300.0797 2.153575  -19.70621      3.154463 
1 1 1 3  5  10 o 97.63426 0.8084906 95.41797       1.114771  101.2342       2.229543  89.60176       2.229543  100.6128 1.107981  94.65569 1.177712  5.957130       1.616981 
1 1 1 3  5  11 o 163.2954 1.063395  266.6727       2.455728  267.8683       4.911457  265.4771       4.911457  163.6615 1.500493  162.9293 1.507235  0.7321472      2.126790 
1 1 1 3  5  12 o 361.1230 1.895093  1304.412       9.677508  1324.122       19.35502  1284.701       19.35502  363.8521 2.659737  358.3940 2.700243  5.458069       3.790187 
1 1 1 3  5  13 o 526.1718 2.627140  2769.367       19.54889  2782.469       39.09777  2756.264       39.09777  527.4169 3.706535  524.9266 3.724118  2.490234       5.254280 
1 1 1 3  5  14 o 330.4368 1.742554  1092.056       8.142678  1104.852       16.28536  1079.260       16.28536  332.3730 2.449862  328.5006 2.478740  3.872345       3.485108 
1 1 1 3  5  15 o 353.6749 1.915545  1251.113       9.580571  1265.056       19.16114  1237.170       19.16114  355.6460 2.693851  351.7037 2.724046  3.942230       3.831091 
1 1 1 3  5  16 o 428.0768 2.213252  1833.492       13.39341  1773.230       26.78683  1893.754       26.78683  421.0380 3.181046  435.1155 3.078128  -14.07748      4.426503 
1 1 1 3  5  17 o 243.0566 1.396002  590.8611       4.798364  585.1096       9.596727  596.6127       9.596727  241.8735 1.983832  244.2398 1.964612  -2.366348      2.792005 
1 1 1 3  5  18 o 133.7577 1.162346  179.0097       2.197231  171.4163       4.394461  186.6031       4.394461  130.9192 1.678311  136.5961 1.608560  -5.676956      2.324692 
1 1 1 3  5  19 o 186.8279 1.321447  350.2967       3.473563  391.1393       6.947125  309.4541       6.947125  197.7584 1.756468  175.8973 1.974768  21.86111       2.642894 
1 1 1 3  5  20 o 462.2397 2.688961  2138.519       17.57784  2132.768       35.15569  2144.271       35.15569  461.6176 3.807880  462.8619 3.797643  -1.244293      5.377922 
1 1 1 3  5  21 f 427.7880 2.441545  1831.909       14.76668  1781.146       29.53336  1882.671       29.53336  421.8548 3.500418  433.7211 3.404649  -11.86630      4.883089 
1 1 1 3  5  22 o 68.87834 1.946004  47.56357       1.890265  51.66722       3.780529  43.45993       3.780529  71.85725 2.630583  65.89943 2.868408  5.957817       3.892009 
1 1 1 3  5  23 o 204.5676 1.552769  418.7340       4.491398  409.6219       8.982796  427.8460       8.982796  202.3404 2.219723  206.7947 2.171911  -4.454300      3.105538 
1 1 1 3  5  24 o 263.5417 1.820875  695.1489       6.785565  681.9816       13.57113  708.3161       13.57113  261.0436 2.599399  266.0399 2.550582  -4.996277      3.641750 
1 1 1 3  5  25 o 168.8999 1.589859  285.5107       3.796685  278.4990       7.593370  292.5225       7.593370  166.8242 2.275860  170.9756 2.220601  -4.151428      3.179718 
1 1 1 3  5  26 o 282.5257 1.912918  799.1942       7.641840  815.9158       15.28368  782.4726       15.28368  285.4850 2.676792  279.5664 2.733461  5.918610       3.825836 
1 1 1 3  5  27 o 171.0475 1.777066  292.8940       4.297524  285.0583       8.595049  300.7298       8.595049  168.7570 2.546576  173.3380 2.479274  -4.581009      3.554131 
1 1 1 3  5  28 o 173.8342 1.708712  302.5069       4.200588  300.2451       8.401175  304.7688       8.401175  173.1837 2.425511  174.4848 2.407423  -1.301163      3.417424 
1 1 1 3  5  29 o 46.27798 5.693140  22.02077       3.651280  21.68149       7.302560  22.36005       7.302560  45.55341 8.324751  47.00254 7.768261  -1.449127      11.38628 
1 1 1 3  5  30 o 157.7601 2.036168  249.4180       4.539866  259.7902       9.079732  239.0457       9.079732  161.0475 2.818961  154.4728 2.938942  6.574677       4.072337 
1 1 1 3  5  31 o 168.5136 2.071266  284.8968       4.927613  265.6387       9.855226  304.1549       9.855226  162.7995 3.026799  174.2277 2.828261  -11.42822      4.142532 
1 1 1 3  5  32 o 62.90695 5.811478  40.74570       5.089174  32.63534       10.17835  48.85607       10.17835  56.46063 9.013668  69.35326 7.338045  -12.89263      11.62296 
1 1 1 3  5  33 o 129.5538 3.113625  169.0575       5.703105  164.5015       11.40621  173.6135       11.40621  127.7954 4.462684  131.3121 4.343167  -3.516716      6.227251 
1 1 1 3  5  34 o 139.0666 3.097434  195.0204       6.090852  191.2560       12.18170  198.7847       12.18170  137.7131 4.422855  140.4200 4.337595  -2.706894      6.194867 
1 1 1 3  5  35 o 37.46816 13.23659  14.15275       12.40789  14.15275       12.40789  ?              ?         37.46816 13.23659  ?        ?         ?              ?        
1 1 1 3  5  36 o 61.60941 12.87454  43.10449       15.34830  43.10449       15.34830  ?              ?         61.60941 12.87454  ?        ?         ?              ?        
1 1 1 3  5  37 o 25.87347 12.15187  -12.95720      16.18842  -12.95720      16.18842  ?              ?         25.87347 12.15187  ?        ?         ?              ?        
1 1 1 3  5  38 o 70.89655 13.25300  59.06673       18.09484  59.06673       18.09484  ?              ?         70.89655 13.25300  ?        ?         ?              ?        
1 1 1 3  5  39 o 48.11063 17.60995  30.76123       22.13387  30.76123       22.13387  ?              ?         48.11063 17.60995  ?        ?         ?              ?        
1 1 1 3  6  0  o 506.9517 4.998170  2571.826       50.66555  2571.826       50.66555  2571.826       50.66555  506.9517 4.998170  506.9517 4.998170  0.000000       0.000000 
1 1 1 3  6  1  o 238.2955 1.270898  568.0487       4.281368  585.7881       8.562737  550.3093       8.562737  242.0176 1.769032  234.5733 1.825173  7.444290       2.541796 
1 1 1 3  6  2  o 465.3217 2.317850  2166.243       15.25136  2202.207       30.50273  2130.279       30.50273  469.1861 3.250601  461.4573 3.305043  7.728729       4.635700 
1 1 1 3  6  3  o 209.6507 1.200547  440.0116       3.554343  467.3639       7.108687  412.6593       7.108687  216.1740 1.644205  203.1273 1.749811  13.04660       2.401093 
1 1 1 3  6  4  o 277.9039 1.455251  772.4720       5.719262  777.7550       11.43852  767.1889       11.43852  278.8544 2.050985  276.9534 2.065063  1.901062       2.910502 
1 1 1 3  6  5  o 216.3377 1.200257  469.8681       3.651280  527.5615       7.302560  412.1746       7.302560  229.6719 1.589781  203.0036 1.798628  26.66824       2.400514 
1 1 1 3  6  6  o 399.6905 2.158285  1599.842       12.18170  1699.946       24.36341  1499.739       24.36341  412.2131 2.955196  387.1679 3.146363  25.04517       4.316571 
1 1 1 3  6  7  o 270.8458 1.645054  733.7781       6.300881  726.5724       12.60176  740.9837       12.60176  269.5155 2.337855  272.1760 2.315003  -2.660431      3.290107 
1 1 1 3  6  8  o 471.5415 2.369532  2224.744       15.80067  2250.513       31.60134  2198.976       31.60134  474.2740 3.331550  468.8091 3.370385  5.464844       4.739064 
1 1 1 3  6  9  o 123.4010 0.8982773 152.3198       1.567142  147.9253       3.134285  156.7142       3.134285  121.6204 1.288552  125.1815 1.251896  -3.561119      1.796555 
1 1 1 3  6  10 f 359.5010 1.876619  1293.490       9.532103  1357.727       19.06421  1229.254       19.06421  368.4352 2.587186  350.5668 2.719054  17.86832       3.753237 
1 1 1 3  6  11 o 304.0306 1.658651  925.0664       7.124843  878.5691       14.24969  971.5636       14.24969  296.3838 2.403924  311.6775 2.285967  -15.29364      3.317303 
1 1 1 3  6  12 o 389.8260 2.040789  1520.483       11.24465  1578.581       22.48930  1462.386       22.48930  397.2777 2.830426  382.3744 2.940744  14.90338       4.081578 
1 1 1 3  6  13 o 68.41135 1.088856  46.90118       1.050147  51.18254       2.100294  42.61981       2.100294  71.54048 1.467906  65.28221 1.608627  6.258270       2.177711 
1 1 1 3  6  14 o 557.2161 2.778033  3105.947       21.89153  3104.332       43.78305  3107.563       43.78305  557.0711 3.929754  557.3610 3.927710  -0.2899170     5.556067 
1 1 1 3  6  15 o 95.46526 1.101435  91.16891       1.486362  94.31935       2.972723  88.01847       2.972723  97.11530 1.530512  93.81520 1.584351  3.300102       2.202870 
1 1 1 3  6  16 o 488.0030 2.484439  2382.800       17.14163  2445.711       34.28326  2319.888       34.28326  494.4488 3.466816  481.5571 3.559625  12.89169       4.968878 
1 1 1 3  6  17 o 308.2729 1.712703  950.7547       7.464122  921.5443       14.92824  979.9648       14.92824  303.5352 2.459063  313.0107 2.384622  -9.475433      3.425407 
1 1 1 3  6  18 o 390.0688 2.264029  1522.196       12.48867  1504.553       24.97734  1539.839       24.97734  387.8073 3.220329  392.3303 3.183203  -4.522919      4.528058 
1 1 1 3  6  19 o 556.4149 3.074748  3099.840       24.18569  3001.352       48.37138  3198.328       48.37138  547.5648 4.416955  565.2651 4.278646  -17.70038      6.149496 
1 1 1 3  6  20 o 407.4037 2.400357  1660.977       13.82963  1670.380       27.65925  1651.574       27.65925  408.5576 3.384988  406.2497 3.404219  2.307983       4.800714 
1 1 1 3  6  21 o 310.2744 1.933659  963.4694       8.481956  992.1789       16.96391  934.7601       16.96391  314.9009 2.693532  305.6480 2.775074  9.252899       3.867318 
1 1 1 3  6  22 o 83.40840 1.712936  69.63282       2.019513  72.18549       4.039027  67.08015       4.039027  84.93862 2.377615  81.87818 2.466486  3.060440       3.425873 
1 1 1 3  6  23 o 102.6023 1.458406  106.3880       2.084138  127.6009       4.168275  85.17500       4.168275  112.9398 1.845353  92.26487 2.258864  20.67494       2.916812 
1 1 1 3  6  24 o 52.02526 3.055283  27.14226       2.245699  28.53168       4.491398  25.75283       4.491398  53.36060 4.208534  50.68992 4.430267  2.670681       6.110566 
1 1 1 3  6  25 o 107.3538 1.864335  115.8877       2.811163  131.4461       5.622325  100.3294       5.622325  114.6001 2.453020  100.1075 2.808144  14.49258       3.728670 
1 1 1 3  6  26 o 164.4380 1.661459  270.7440       3.861310  259.6933       7.722619  281.7948       7.722619  161.0778 2.397171  167.7981 2.301164  -6.720322      3.322918 
1 1 1 3  6  27 o 99.16814 2.366871  98.64919       3.312002  106.2426       6.624004  91.05581       6.624004  102.9967 3.215640  95.33961 3.473899  7.657059       4.733742 
1 1 1 3  6  28 o 150.5359 1.973422  226.9610       4.200588  222.4373       8.401175  231.4847       8.401175  149.0334 2.818555  152.0384 2.762846  -3.005066      3.946844 
1 1 1 3  6  29 o 240.1142 1.893598  577.4030       6.430130  578.7117       12.86026  576.0945       12.86026  240.3867 2.674911  239.8417 2.680990  0.5450134      3.787196 
1 1 1 3  6  30 o 92.62751 3.291475  86.59673       4.281368  74.83508       8.562737  98.35838       8.562737  86.27862 4.962259  98.97640 4.325645  -12.69778      6.582950 
1 1 1 3  6  31 o 124.0160 2.523756  155.4218       4.378305  129.2165       8.756610  181.6270       8.756610  113.4507 3.859214  134.5812 3.253281  -21.13050      5.047511 
1 1 1 3  6  32 o 47.31622 7.071175  24.28263       4.798364  36.90055       9.596727  11.66471       9.596727  60.16398 7.975476  34.46846 11.67895  25.69552       14.14235 
1 1 1 3  6  33 o 78.64339 5.021431  64.60828       5.363828  44.36467       10.72766  84.85188       10.72766  65.77289 8.155074  91.51389 5.861217  -25.74100      10.04286 
1 1 1 3  6  34 o 89.43192 5.039594  82.41230       6.300881  68.40495       12.60176  96.41965       12.60176  81.60062 7.721610  97.26321 6.478176  -15.66258      10.07919 
1 1 1 3  6  35 o 74.43443 6.415555  57.85502       6.753253  57.41880       13.50651  58.29123       13.50651  74.14141 9.108611  74.72745 9.037178  -0.5860367     12.83111 
1 1 1 3  6  36 o 47.81368 14.00849  26.46370       14.24969  26.46370       14.24969  ?              ?         47.81368 14.00849  ?        ?         ?              ?        
1 1 1 3  6  37 o 40.65656 15.23973  17.64247       16.73773  17.64247       16.73773  ?              ?         40.65656 15.23973  ?        ?         ?              ?        
1 1 1 3  6  38 o 71.30429 13.20741  59.87454       18.12715  59.87454       18.12715  ?              ?         71.30429 13.20741  ?        ?         ?              ?        
1 1 1 3  6  39 o 46.61015 16.95333  28.27319       20.48594  28.27319       20.48594  ?              ?         46.61015 16.95333  ?        ?         ?              ?        
1 1 1 3  7  0  f 282.8214 2.942641  800.3089       16.64079  800.3089       16.64079  800.3089       16.64079  282.8214 2.942641  282.8214 2.942641  0.000000       0.000000 
1 1 1 3  7  1  o 249.2924 1.335924  622.3170       4.701427  579.4226       9.402855  665.2115       9.402855  240.6891 1.953320  257.8956 1.822996  -17.20648      2.671848 
1 1 1 3  7  2  o 61.28830 0.6540511 37.62758       0.5654638 40.71339       1.130928  34.54176       1.130928  63.80576 0.8862268 58.77084 0.9621502 5.034920       1.308102 
1 1 1 3  7  3  o 272.6821 1.523411  744.5864       5.864666  694.2925       11.72933  794.8805       11.72933  263.4601 2.226018  281.9042 2.080376  -18.44412      3.046821 
1 1 1 3  7  4  o 226.6478 1.250055  513.7803       4.006714  517.1893       8.013429  510.3714       8.013429  227.3998 1.761969  225.8958 1.773701  1.504089       2.500110 
1 1 1 3  7  5  o 288.4555 1.544804  835.1899       6.268569  934.0169       12.53714  736.3630       12.53714  305.5858 2.051328  271.3251 2.310354  34.26074       3.089609 
1 1 1 3  7  6  o 174.5555 1.095606  305.2212       2.698070  280.7608       5.396140  329.6815       5.396140  167.5491 1.610316  181.5620 1.486032  -14.01292      2.191212 
1 1 1 3  7  7  o 409.9041 2.209601  1682.125       12.79564  1770.354       25.59127  1593.897       25.59127  420.6661 3.041756  399.1419 3.205786  21.52420       4.419201 
1 1 1 3  7  8  o 143.7045 0.9628059 206.6528       1.954889  216.9119       3.909778  196.3936       3.909778  147.2740 1.327382  140.1350 1.395005  7.139053       1.925612 
1 1 1 3  7  9  o 282.4656 1.500527  797.9986       5.993915  805.2850       11.98783  790.7122       11.98783  283.7553 2.112353  281.1758 2.131732  2.579559       3.001053 
1 1 1 3  7  10 o 159.3753 1.032314  254.0386       2.326479  249.6441       4.652959  258.4331       4.652959  157.9967 1.472486  160.7540 1.447230  -2.757309      2.064628 
1 1 1 3  7  11 o 320.6812 1.703429  1028.740       7.722619  997.7365       15.44524  1059.744       15.44524  315.8472 2.445049  325.5153 2.372429  -9.668030      3.406858 
1 1 1 3  7  12 o 812.5237 3.964822  6607.477       45.54406  6803.045       91.08812  6411.906       91.08812  824.5584 5.523449  800.4891 5.689530  24.06934       7.929643 
1 1 1 3  7  13 o 456.1459 2.306655  2081.165       14.87978  2092.733       29.75955  2069.597       29.75955  457.4139 3.253022  454.8779 3.271158  2.535980       4.613309 
1 1 1 3  7  14 o 605.6257 3.020344  3669.682       25.86593  3606.948       51.73186  3732.416       51.73186  600.4464 4.307783  610.8050 4.234728  -10.35858      6.040688 
1 1 1 3  7  15 o 567.1725 2.850508  3218.603       22.86089  3157.226       45.72178  3279.981       45.72178  561.7617 4.069500  572.5833 3.992588  -10.82159      5.701016 
1 1 1 3  7  16 o 495.7137 2.523558  2458.459       17.69094  2476.117       35.38188  2440.800       35.38188  497.4948 3.556005  493.9326 3.581650  3.562286       5.047117 
1 1 1 3  7  17 o 389.5254 2.056351  1517.995       11.32543  1554.314       22.65086  1481.677       22.65086  394.1873 2.873109  384.8635 2.942714  9.323853       4.112702 
1 1 1 3  7  18 f 296.6866 1.783447  880.6855       7.480277  853.4948       14.96055  907.8762       14.96055  292.1042 2.560825  301.2690 2.482923  -9.164795      3.566894 
1 1 1 3  7  19 o 309.5488 1.885878  958.6065       8.255772  958.9941       16.51154  958.2187       16.51154  309.6115 2.666494  309.4862 2.667573  0.1252747      3.771755 
1 1 1 3  7  20 o 247.1345 1.655876  611.2178       5.783886  586.9836       11.56777  635.4520       11.56777  242.2314 2.387752  252.0375 2.294852  -9.806046      3.311752 
1 1 1 3  7  21 o 128.7213 1.429460  165.7940       2.601133  171.2224       5.202266  160.3655       5.202266  130.8299 1.988180  126.6127 2.054402  4.217216       2.858921 
1 1 1 3  7  22 o 135.9336 1.420909  184.9066       2.730382  178.6865       5.460764  191.1267       5.460764  133.6457 2.043001  138.2215 1.975367  -4.575821      2.841818 
1 1 1 3  7  23 o 175.0308 1.403376  306.5136       3.473563  310.5527       6.947125  302.4746       6.947125  176.1846 1.971548  173.8770 1.997713  2.307587       2.806752 
1 1 1 3  7  24 o 189.9745 1.540856  361.3314       4.135963  379.1192       8.271927  343.5434       8.271927  194.6562 2.124754  185.2928 2.232123  9.363312       3.081712 
1 1 1 3  7  25 o 97.97870 2.005935  96.12883       2.778851  93.77004       5.557701  98.48763       5.557701  96.77498 2.871455  99.18242 2.801757  -2.407440      4.011870 
1 1 1 3  7  26 f 237.5472 1.847035  564.9468       6.203945  576.8053       12.40789  553.0881       12.40789  240.0432 2.584512  235.0511 2.639403  4.992096       3.694069 
1 1 1 3  7  27 o 231.3417 1.690358  535.9950       5.525389  509.9837       11.05078  562.0063       11.05078  225.7199 2.447896  236.9636 2.331746  -11.24368      3.380716 
1 1 1 3  7  28 o 83.15176 3.218876  69.47125       3.780529  73.44566       7.561058  65.49686       7.561058  85.54161 4.419520  80.76192 4.681079  4.779694       6.437753 
1 1 1 3  7  29 o 120.3951 2.318140  145.3888       3.942090  137.0684       7.884180  153.7092       7.884180  116.9396 3.371048  123.8505 3.182942  -6.910919      4.636279 
1 1 1 3  7  30 o 145.2300 2.029686  211.3219       4.168275  214.7793       8.336551  207.8645       8.336551  146.4203 2.846787  144.0397 2.893838  2.380646       4.059372 
1 1 1 3  7  31 o 85.53197 3.594066  73.68800       4.345993  71.53925       8.691985  75.83677       8.691985  84.27585 5.156866  86.78809 5.007592  -2.512238      7.188132 
1 1 1 3  7  32 o 134.5331 2.695622  181.9824       5.121486  170.9316       10.24297  193.0332       10.24297  130.4260 3.926736  138.6402 3.694084  -8.214188      5.391244 
1 1 1 3  7  33 o 91.73436 4.504651  86.17667       5.767730  101.9127       11.53546  70.44063       11.53546  100.3113 5.749830  83.15739 6.935920  17.15393       9.009302 
1 1 1 3  7  34 o 113.8808 3.954701  131.7046       6.365506  136.7453       12.73101  126.6639       12.73101  116.0939 5.483066  111.6676 5.700405  4.426292       7.909401 
1 1 1 3  7  35 o 65.54240 11.87411  47.56358       14.99287  47.56358       14.99287  ?              ?         65.54240 11.87411  ?        ?         ?              ?        
1 1 1 3  7  36 o 61.10485 13.27433  43.00756       15.76836  43.00756       15.76836  ?              ?         61.10485 13.27433  ?        ?         ?              ?        
1 1 1 3  7  37 o 91.92857 9.086084  90.31264       16.70542  90.31264       16.70542  ?              ?         91.92857 9.086084  ?        ?         ?              ?        
1 1 1 3  7  38 o 31.17403 14.22193  -4.523710      19.83970  -4.523710      19.83970  ?              ?         31.17403 14.22193  ?        ?         ?              ?        
1 1 1 3  7  39 o 124.6236 8.776571  168.3466       21.87537  168.3466       21.87537  ?              ?         124.6236 8.776571  ?        ?         ?              ?        
1 1 1 3  8  0  o 30.87162 2.328961  9.693664       1.421737  9.693664       1.421737  9.693664       1.421737  30.87162 2.328961  30.87162 2.328961  0.000000       0.000000 
1 1 1 3  8  1  o 418.6390 2.105412  1754.165       12.45636  1678.878       24.91272  1829.453       24.91272  409.6471 3.040754  427.6309 2.912876  -17.98386      4.210823 
1 1 1 3  8  2  o 101.0904 0.8498256 102.3813       1.211708  110.9925       2.423416  93.77004       2.423416  105.3496 1.150179  96.83125 1.251361  8.518318       1.699651 
1 1 1 3  8  3  o 287.5062 1.617227  826.8048       6.575536  823.8645       13.15107  829.7453       13.15107  286.9948 2.291169  288.0175 2.283033  -1.022736      3.234455 
1 1 1 3  8  4  o 130.7511 0.8654315 171.0285       1.599455  164.7277       3.198909  177.3294       3.198909  128.3416 1.246248  133.1606 1.201147  -4.819000      1.730863 
1 1 1 3  8  5  f 275.8023 1.512665  763.8768       5.864666  860.1835       11.72933  667.5704       11.72933  293.2616 1.999807  258.3429 2.270109  34.91870       3.025330 
1 1 1 3  8  6  o 516.5864 2.737936  2670.491       20.00126  2702.820       40.00252  2638.163       40.00252  519.7154 3.848503  513.4573 3.895409  6.258057       5.475873 
1 1 1 3  8  7  o 342.3282 1.918939  1172.239       9.289762  1183.273       18.57952  1161.204       18.57952  343.9400 2.700983  340.7166 2.726537  3.223419       3.837879 
1 1 1 3  8  8  o 643.6915 3.325111  4146.982       30.26039  4032.467       60.52078  4261.496       60.52078  634.7964 4.766944  652.5866 4.636992  -17.79022      6.650222 
1 1 1 3  8  9  o 63.43750 0.8644070 40.24486       0.7754931 40.13177       1.550986  40.35795       1.550986  63.34836 1.224173  63.52663 1.220737  -0.1782761     1.728814 
1 1 1 3  8  10 o 459.5751 2.310079  2113.106       15.00902  2049.919       30.01805  2176.292       30.01805  452.7006 3.315442  466.4495 3.217717  -13.74893      4.620157 
1 1 1 3  8  11 o 393.2520 2.033543  1546.737       11.30927  1538.643       22.61855  1554.832       22.61855  392.2228 2.883380  394.2811 2.868328  -2.058258      4.067086 
1 1 1 3  8  12 o 291.1129 1.563202  848.0340       6.430130  888.5212       12.86026  807.5468       12.86026  298.0668 2.157278  284.1590 2.262863  13.90775       3.126404 
1 1 1 3  8  13 o 132.8780 1.066047  177.5233       1.987201  203.4054       3.974402  151.6412       3.974402  142.6171 1.393382  123.1390 1.613787  19.47807       2.132094 
1 1 1 3  8  14 o 456.4558 2.308372  2084.590       14.89593  2148.245       29.79186  2020.935       29.79186  463.4286 3.214288  449.4831 3.314013  13.94550       4.616745 
1 1 1 3  8  15 o 217.3464 1.298299  472.4530       3.990559  475.8620       7.981117  469.0441       7.981117  218.1307 1.829435  216.5622 1.842685  1.568436       2.596597 
1 1 1 3  8  16 o 282.4213 1.577589  797.7723       6.300881  802.1507       12.60176  793.3940       12.60176  283.1964 2.224916  281.6462 2.237162  1.550262       3.155177 
1 1 1 3  8  17 o 128.5773 1.226140  165.3416       2.229543  164.5984       4.459085  166.0848       4.459085  128.2883 1.737916  128.8663 1.730121  -0.5780029     2.452279 
1 1 1 3  8  18 o 293.7990 1.781925  863.8024       7.399497  897.7949       14.79899  829.8100       14.79899  299.5840 2.469924  288.0140 2.569144  11.56995       3.563850 
1 1 1 3  8  19 o 180.6574 1.397525  326.4503       3.570500  325.5456       7.140999  327.3550       7.140999  180.4070 1.979136  180.9078 1.973657  -0.5007935     2.795050 
1 1 1 3  8  20 o 336.7507 1.991382  1134.692       9.483635  1129.570       18.96727  1139.813       18.96727  335.9902 2.822592  337.5111 2.809873  -1.520874      3.982765 
1 1 1 3  8  21 f 299.8718 1.870641  899.8628       7.932648  889.1998       15.86530  910.5259       15.86530  298.0939 2.661124  301.6497 2.629755  -3.555817      3.741282 
1 1 1 3  8  22 o 50.35455 2.936526  26.25368       1.987201  16.93160       3.974402  35.57575       3.974402  41.09811 4.835261  59.61099 3.333616  -18.51288      5.873053 
1 1 1 3  8  23 f 247.3335 1.672311  612.2034       5.848510  599.5531       11.69702  624.8536       11.69702  244.7761 2.389331  249.8908 2.340427  -5.114655      3.344622 
1 1 1 3  8  24 o 149.3133 1.507584  223.1158       3.182753  228.4151       6.365506  217.8166       6.365506  151.0878 2.106559  147.5387 2.157232  3.549042       3.015168 
1 1 1 3  8  25 o 51.56251 3.703250  27.35229       2.601133  18.96727       5.202266  35.73731       5.202266  43.43159 5.989036  59.69344 4.357486  -16.26185      7.406500 
1 1 1 3  8  26 o 166.6945 1.665782  278.1436       3.925934  285.4138       7.851868  270.8733       7.851868  168.8753 2.324754  164.5138 2.386385  4.361435       3.331563 
1 1 1 3  8  27 o 236.6096 1.786789  560.5522       5.977760  573.1218       11.95552  547.9828       11.95552  239.2658 2.498377  233.9535 2.555106  5.312302       3.573577 
1 1 1 3  8  28 o 44.13779 5.350602  20.16282       3.231221  23.49098       6.462442  16.83466       6.462442  48.25349 6.696348  40.02210 8.347136  8.231392       10.70120 
1 1 1 3  8  29 o 57.05731 4.821465  33.20080       3.828998  39.90559       7.657995  26.49602       7.657995  62.93280 6.084264  51.18183 7.481166  11.75097       9.642931 
1 1 1 3  8  30 o 177.0891 2.161746  314.3655       5.412295  323.2191       10.82459  305.5120       10.82459  179.5888 3.013716  174.5893 3.100015  4.999481       4.323492 
1 1 1 3  8  31 o 114.1340 3.235949  132.1731       5.153798  156.7466       10.30760  107.5997       10.30760  124.8991 4.126368  103.3688 4.985836  21.53035       6.471898 
1 1 1 3  8  32 o 111.4813 2.966489  125.4360       4.652959  139.9765       9.305918  110.8955       9.305918  118.0028 3.943092  104.9598 4.433087  13.04300       5.932979 
1 1 1 3  8  33 o 92.11882 4.157681  86.58057       5.363828  72.89635       10.72766  100.2648       10.72766  84.69134 6.333384  99.54630 5.388274  -14.85497      8.315362 
1 1 1 3  8  34 o 44.45465 12.79246  22.03693       11.98783  22.03693       11.98783  ?              ?         44.45465 12.79246  ?        ?         ?              ?        
1 1 1 3  8  35 o 46.53954 14.32691  24.97734       14.63743  24.97734       14.63743  ?              ?         46.53954 14.32691  ?        ?         ?              ?        
1 1 1 3  8  36 o 80.23811 8.597733  67.72640       13.79731  67.72640       13.79731  ?              ?         80.23811 8.597733  ?        ?         ?              ?        
1 1 1 3  8  37 o 40.11361 14.72165  17.80403       15.47755  17.80403       15.47755  ?              ?         40.11361 14.72165  ?        ?         ?              ?        
1 1 1 3  8  38 f 23.97250 11.81402  -35.02644      20.42132  -35.02644      20.42132  ?              ?         23.97250 11.81402  ?        ?         ?              ?        
1 1 1 3  8  39 o 51.57719 17.31736  37.93454       21.09988  37.93454       21.09988  ?              ?         51.57719 17.31736  ?        ?         ?              ?        
1 1 1 3  9  0  o 219.2267 2.388384  480.8381       10.46916  480.8381       10.46916  480.8381       10.46916  219.2267 2.388384  219.2267 2.388384  0.000000       0.000000 
1 1 1 3  9  1  o 290.2401 1.582307  842.5894       6.494755  843.8011       12.98951  841.3776       12.98951  290.4489 2.236110  290.0313 2.239329  0.4175110      3.164614 
1 1 1 3  9  2  o 39.52506 0.9933872 15.73605       0.5493076 13.08645       1.098615  18.38565       1.098615  36.17326 1.518546  42.87686 1.281129  -6.703598      1.986774 
1 1 1 3  9  3  o 166.9208 1.068458  279.9853       2.504197  241.4692       5.008393  318.5015       5.008393  155.3836 1.611622  178.4581 1.403241  -23.07451      2.136916 
1 1 1 3  9  4  o 377.9063 1.941728  1429.072       10.37222  1377.082       20.74444  1481.063       20.74444  371.0276 2.795539  384.7851 2.695588  -13.75748      3.883456 
1 1 1 3  9  5  o 723.7620 3.537108  5246.324       36.17352  5495.403       72.34704  4997.246       72.34704  740.9691 4.881920  706.5547 5.119706  34.41437       7.074216 
1 1 1 3  9  6  o 530.9622 2.835787  2820.695       21.29375  2822.601       42.58750  2818.788       42.58750  531.1418 4.009052  530.7827 4.011765  0.3591309      5.671575 
1 1 1 3  9  7  o 414.1201 2.283429  1717.863       13.34494  1846.191       26.68989  1589.535       26.68989  429.6141 3.106263  398.6260 3.347735  30.98813       4.566859 
1 1 1 3  9  8  o 148.2148 1.041715  219.8523       2.181074  207.8645       4.362149  231.8401       4.362149  144.1707 1.512841  152.2589 1.432478  -8.088150      2.083430 
1 1 1 3  9  9  o 423.9662 2.275347  1798.498       13.63575  1863.769       27.27151  1733.227       27.27151  431.6639 3.158882  416.2686 3.275710  15.39526       4.550694 
1 1 1 3  9  10 o 184.2856 1.080604  340.0376       2.811163  363.6417       5.622325  316.4335       5.622325  190.6898 1.474207  177.8814 1.580358  12.80843       2.161207 
1 1 1 3  9  11 o 404.6785 2.075199  1638.084       11.87474  1669.766       23.74948  1606.402       23.74948  408.5930 2.906251  400.7641 2.963025  7.828949       4.150399 
1 1 1 3  9  12 o 630.3994 3.113419  3975.840       27.75619  4004.356       55.51238  3947.325       55.51238  632.6611 4.387213  628.1377 4.418807  4.523376       6.226837 
1 1 1 3  9  13 o 325.2195 1.749485  1057.902       8.045742  1042.198       16.09148  1073.606       16.09148  322.8052 2.492445  327.6339 2.455711  -4.828644      3.498971 
1 1 1 3  9  14 o 270.8643 1.511262  734.2143       5.783886  769.9678       11.56777  698.4609       11.56777  277.4641 2.084553  264.2644 2.188674  13.19974       3.022524 
1 1 1 3  9  15 o 181.3128 1.171943  328.7768       3.005036  329.1645       6.010072  328.3890       6.010072  181.4197 1.656400  181.2058 1.658355  0.2138672      2.343886 
1 1 1 3  9  16 o 111.7909 1.103672  124.9836       1.744860  125.2745       3.489719  124.6928       3.489719  111.9209 1.559011  111.6608 1.562643  0.2601318      2.207344 
1 1 1 3  9  17 o 202.9199 1.396706  413.0471       3.990559  368.4562       7.981117  457.6379       7.981117  191.9326 2.079146  213.9072 1.865556  -21.97462      2.793411 
1 1 1 3  9  18 o 98.38219 1.165588  97.04974       1.615611  106.7596       3.231221  87.33991       3.231221  103.3169 1.563742  93.44745 1.728898  9.869492       2.331175 
1 1 1 3  9  19 o 101.6872 1.502174  104.3200       2.132606  123.4650       4.265213  85.17500       4.265213  111.1009 1.919523  92.27354 2.311178  18.82733       3.004349 
1 1 1 3  9  20 o 143.6112 1.325578  206.8305       2.681914  227.6718       5.363828  185.9891       5.363828  150.8674 1.777663  136.3551 1.966861  14.51234       2.651155 
1 1 1 3  9  21 o 324.0801 2.002268  1051.132       9.176668  1045.623       18.35334  1056.642       18.35334  323.2301 2.839051  324.9301 2.824198  -1.699951      4.004536 
1 1 1 3  9  22 o 78.68739 1.919629  62.03945       2.132606  57.90349       4.265213  66.17542       4.265213  76.05930 2.803873  81.31549 2.622632  -5.256195      3.839258 
1 1 1 3  9  23 o 207.8924 1.516783  432.4506       4.459085  438.4445       8.918171  426.4566       8.918171  209.3340 2.130130  206.4508 2.159878  2.883179       3.033566 
1 1 1 3  9  24 o 155.8532 1.575989  243.0848       3.473563  241.3076       6.947125  244.8620       6.947125  155.2830 2.236924  156.4233 2.220617  -1.140305      3.151978 
1 1 1 3  9  25 o 222.1876 1.712377  494.1669       5.379983  485.2325       10.75997  503.1011       10.75997  220.1771 2.443480  224.1982 2.399656  -4.021088      3.424755 
1 1 1 3  9  26 o 213.3011 1.772921  455.4245       5.347671  461.8708       10.69534  448.9782       10.69534  214.8122 2.489464  211.7900 2.524987  3.022125       3.545841 
1 1 1 3  9  27 o 71.18513 2.986539  50.85942       3.005036  48.98532       6.010072  52.73353       6.010072  69.86877 4.300972  72.50149 4.144792  -2.632721      5.973078 
1 1 1 3  9  28 o 141.8461 2.006516  201.6121       4.022871  209.3185       8.045741  193.9056       8.045741  144.5626 2.782788  139.1296 2.891455  5.432983       4.013032 
1 1 1 3  9  29 o 91.58365 3.173788  84.33488       4.103651  89.98951       8.207302  78.68024       8.207302  94.67080 4.334654  88.49651 4.637077  6.174294       6.347575 
1 1 1 3  9  30 o 85.76477 3.652661  74.28577       4.410617  82.29920       8.821234  66.27236       8.821234  90.43652 4.877031  81.09303 5.438960  9.343498       7.305321 
1 1 1 3  9  31 o 79.93604 4.073344  64.54365       4.604490  65.36761       9.208981  63.71968       9.208981  80.45142 5.723317  79.42065 5.797599  1.030777       8.146688 
1 1 1 3  9  32 o 42.58769 7.916030  19.64583       4.992237  26.30214       9.984474  12.98951       9.984474  49.40863 10.42813  35.76676 11.91253  13.64187       15.83206 
1 1 1 3  9  33 o 35.63708 8.951870  12.23017       5.686950  14.05581       11.37390  10.40453       11.37390  37.18748 12.71442  34.08669 12.60506  3.100792       17.90374 
1 1 1 3  9  34 o 84.58568 5.273912  73.93035       6.268569  83.26859       12.53714  64.59212       12.53714  90.10567 6.956909  79.06570 7.928305  11.03997       10.54782 
1 1 1 3  9  35 o 30.12100 12.84087  2.488041       13.63575  2.488041       13.63575  ?              ?         30.12100 12.84087  ?        ?         ?              ?        
1 1 1 3  9  36 o 61.46507 13.01519  43.71843       15.50986  43.71843       15.50986  ?              ?         61.46507 13.01519  ?        ?         ?              ?        
1 1 1 3  9  37 o 76.91007 11.65860  66.17542       17.93328  66.17542       17.93328  ?              ?         76.91007 11.65860  ?        ?         ?              ?        
1 1 1 3  9  38 o 65.73158 13.65392  52.44273       17.35166  52.44273       17.35166  ?              ?         65.73158 13.65392  ?        ?         ?              ?        
1 1 1 3  10 0  o 509.6486 5.089067  2599.485       51.86110  2599.485       51.86110  2599.485       51.86110  509.6486 5.089067  509.6486 5.089067  0.000000       0.000000 
1 1 1 3  10 1  o 266.0175 1.474365  708.2029       5.541545  673.1604       11.08309  743.2455       11.08309  259.4310 2.136038  272.6040 2.032819  -13.17300      2.948731 
1 1 1 3  10 2  f 289.9822 1.643452  841.2808       6.737096  868.4877       13.47419  814.0739       13.47419  294.6733 2.286294  285.2911 2.361482  9.382233       3.286904 
1 1 1 3  10 3  o 340.6302 1.907599  1161.640       9.176668  1232.065       18.35334  1091.216       18.35334  350.9676 2.614677  330.2928 2.778344  20.67474       3.815197 
1 1 1 3  10 4  o 286.2017 1.537352  819.4377       6.220101  845.3521       12.44020  793.5234       12.44020  290.7290 2.139484  281.6744 2.208259  9.054596       3.074703 
1 1 1 3  10 5  o 293.0443 1.584467  859.4887       6.559380  813.4276       13.11876  905.5498       13.11876  285.1852 2.300042  300.9034 2.179896  -15.71814      3.168933 
1 1 1 3  10 6  o 383.9813 2.142724  1475.053       11.63240  1515.411       23.26479  1434.695       23.26479  389.2365 2.988517  378.7261 3.071454  10.51038       4.285448 
1 1 1 3  10 7  o 376.7908 2.086387  1420.203       11.11540  1452.628       22.23080  1387.777       22.23080  381.0937 2.916712  372.4880 2.984097  8.605682       4.172774 
1 1 1 3  10 8  o 85.21744 0.9063099 73.05791       1.082459  61.81327       2.164918  84.30257       2.164918  78.61982 1.376827  91.81506 1.178956  -13.19524      1.812620 
1 1 1 3  10 9  o 280.5700 1.641364  788.7249       6.494755  856.2413       12.98951  721.2086       12.98951  292.6020 2.219655  268.5381 2.418561  24.06396       3.282728 
1 1 1 3  10 10 o 295.5862 1.661837  876.5011       6.914814  779.5322       13.82963  973.4701       13.82963  279.1834 2.476799  311.9891 2.216364  -32.80566      3.323674 
1 1 1 3  10 11 o 93.51740 0.8841202 87.75996       1.163240  77.48469       2.326479  98.03526       2.326479  88.02362 1.321509  99.01118 1.174857  -10.98756      1.768240 
1 1 1 3  10 12 o 730.7223 3.547718  5343.374       36.65821  5432.330       73.31641  5254.418       73.31641  736.8091 4.975266  724.6355 5.058848  12.17358       7.095436 
1 1 1 3  10 13 o 529.5334 2.625662  2805.330       19.66198  2836.398       39.32396  2774.262       39.32396  532.4670 3.692620  526.5999 3.733761  5.867065       5.251325 
1 1 1 3  10 14 o 46.17865 1.560058  21.34222       1.017835  22.42468       2.035670  20.25976       2.035670  47.35069 2.149567  45.00661 2.261523  2.344070       3.120116 
1 1 1 3  10 15 f 363.7148 1.910240  1324.946       9.806757  1230.029       19.61351  1419.863       19.61351  350.6665 2.796605  376.7631 2.602897  -26.09659      3.820481 
1 1 1 3  10 16 o 391.8299 2.239923  1536.333       12.40789  1490.078       24.81578  1582.588       24.81578  385.9275 3.215083  397.7324 3.119658  -11.80487      4.479847 
1 1 1 3  10 17 o 202.5823 1.427324  410.6075       4.087495  396.8909       8.174990  424.3240       8.174990  199.1969 2.051987  205.9678 1.984532  -6.770828      2.854648 
1 1 1 3  10 18 o 97.03958 1.190071  94.23856       1.631767  98.77844       3.263534  89.69871       3.263534  99.37876 1.641967  94.70039 1.723084  4.678368       2.380142 
1 1 1 3  10 19 o 130.3477 1.367316  169.9622       2.520353  167.8297       5.040706  172.0948       5.040706  129.5296 1.945773  131.1657 1.921503  -1.636063      2.734631 
1 1 1 3  10 20 o 51.07614 2.044784  26.18905       1.470206  23.29711       2.940411  29.08099       2.940411  48.24513 3.047366  53.90715 2.727293  -5.662022      4.089568 
1 1 1 3  10 21 o 302.9647 1.866724  918.6201       7.997272  933.8876       15.99454  903.3526       15.99454  305.4843 2.617899  300.4450 2.661809  5.039368       3.733447 
1 1 1 3  10 22 o 382.8913 2.321587  1468.025       12.56945  1495.926       25.13890  1440.123       25.13890  386.5348 3.251829  379.2477 3.314312  7.287079       4.643173 
1 1 1 3  10 23 f 177.2822 1.476242  314.5594       3.699748  304.5426       7.399497  324.5762       7.399497  174.4571 2.120721  180.1073 2.054192  -5.650192      2.952484 
1 1 1 3  10 24 o 111.4845 1.738878  124.7413       2.730382  137.7147       5.460764  111.7679       5.460764  117.3030 2.327632  105.6661 2.583972  11.63692       3.477755 
1 1 1 3  10 25 o 83.06877 2.310581  69.11582       2.714226  70.02056       5.428452  68.21109       5.428452  83.61334 3.246164  82.52419 3.289006  1.089149       4.621162 
1 1 1 3  10 26 o 232.5406 1.763671  541.3427       5.800042  541.0357       11.60008  541.6497       11.60008  232.4746 2.494915  232.6066 2.493499  -0.1320190     3.527341 
1 1 1 3  10 27 o 81.98216 2.798374  67.59715       3.231221  74.60889       6.462442  60.58540       6.462442  86.25854 3.745973  77.70577 4.158278  8.552773       5.596747 
1 1 1 3  10 28 o 131.0851 2.223515  172.2402       4.119807  165.7617       8.239614  178.7189       8.239614  128.6140 3.203235  133.5562 3.084699  -4.942276      4.447031 
1 1 1 3  10 29 o 187.7466 1.941418  353.1402       5.153798  345.3853       10.30760  360.8951       10.30760  185.6814 2.775614  189.8119 2.715213  -4.130524      3.882836 
1 1 1 3  10 30 o 111.1380 2.900827  124.4343       4.539866  111.2509       9.079732  137.6177       9.079732  105.2069 4.315179  117.0691 3.877939  -11.86217      5.801653 
1 1 1 3  10 31 o 51.77379 7.278689  28.41859       5.218422  22.94167       10.43684  33.89552       10.43684  46.07278 11.37893  57.47480 9.079496  -11.40202      14.55738 
1 1 1 3  10 32 o 73.22298 5.329910  55.25388       5.444608  45.04323       10.88922  65.46455       10.88922  66.25068 8.218192  80.19529 6.789187  -13.94461      10.65982 
1 1 1 3  10 33 o 51.29073 7.330804  29.42027       5.896979  3.845154       11.79396  54.99538       11.79396  29.57337 12.23610  73.00809 8.077159  -43.43472      14.66161 
1 1 1 3  10 34 o 53.62379 12.01922  32.18296       12.56945  32.18296       12.56945  ?              ?         53.62379 12.01922  ?        ?         ?              ?        
1 1 1 3  10 35 o 67.65022 10.67518  49.24381       14.44356  49.24381       14.44356  ?              ?         67.65022 10.67518  ?        ?         ?              ?        
1 1 1 3  10 36 o 125.2968 4.754189  162.9020       8.417332  170.2531       16.83466  155.5510       16.83466  128.2303 6.564231  122.3634 6.878962  5.866890       9.508377 
1 1 1 3  10 37 o 49.85216 16.37690  31.92447       18.87033  31.92447       18.87033  ?              ?         49.85216 16.37690  ?        ?         ?              ?        
1 1 1 3  10 38 o 48.30931 17.09814  31.31054       20.71213  31.31054       20.71213  ?              ?         48.30931 17.09814  ?        ?         ?              ?        
1 1 1 3  11 0  o 418.5272 4.285863  1752.647       35.86656  1752.647       35.86656  1752.647       35.86656  418.5272 4.285863  418.5272 4.285863  0.000000       0.000000 
1 1 1 3  11 1  o 584.4465 3.020082  3417.566       24.96119  3386.675       49.92237  3448.456       49.92237  581.8038 4.290310  587.0892 4.251686  -5.285400      6.040164 
1 1 1 3  11 2  o 296.4338 1.668347  880.0878       6.979438  814.4617       13.95888  945.7139       13.95888  285.3646 2.445797  307.5031 2.269713  -22.13855      3.336693 
1 1 1 3  11 3  o 514.4056 2.692265  2647.550       19.58120  2582.295       39.16240  2712.804       39.16240  508.0629 3.854090  520.7483 3.760205  -12.68539      5.384529 
1 1 1 3  11 4  o 388.0740 1.981202  1506.331       10.87306  1515.766       21.74612  1496.896       21.74612  389.2896 2.793052  386.8584 2.810605  2.431213       3.962403 
1 1 1 3  11 5  o 477.9321 2.414406  2284.942       16.31767  2317.658       32.63534  2252.226       32.63534  481.3548 3.389946  474.5095 3.438850  6.845306       4.828812 
1 1 1 3  11 6  o 929.0175 4.739332  8639.138       62.26563  8697.899       124.5313  8580.379       124.5313  932.1800 6.679573  925.8550 6.725204  6.324951       9.478663 
1 1 1 3  11 7  o 332.6563 1.830456  1106.758       8.611205  1113.543       17.22241  1099.972       17.22241  333.6762 2.580707  331.6364 2.596580  2.039795       3.660912 
1 1 1 3  11 8  o 605.8656 3.158624  3673.850       27.04532  3517.088       54.09064  3830.613       54.09064  592.9285 4.561313  618.8027 4.370589  -25.87415      6.317248 
1 1 1 3  11 9  o 275.3116 1.680012  759.1432       6.527067  816.5297       13.05413  701.7567       13.05413  285.7337 2.284319  264.8895 2.464072  20.84421       3.360024 
1 1 1 3  11 10 o 469.9687 2.503856  2209.428       16.64079  2233.485       33.28158  2185.372       33.28158  472.5281 3.521651  467.4093 3.560218  5.118774       5.007712 
1 1 1 3  11 11 o 214.1909 1.262813  462.4039       3.780529  381.2518       7.561058  543.5560       7.561058  195.2470 1.936280  233.1348 1.621607  -37.88776      2.525627 
1 1 1 3  11 12 o 178.8359 1.139968  320.3917       2.875787  346.7424       5.751574  294.0411       5.751574  186.2032 1.544435  171.4687 1.677150  14.73451       2.279937 
1 1 1 3  11 13 o 427.8656 2.197430  1831.343       13.29648  1827.126       26.59295  1835.560       26.59295  427.3728 3.111213  428.3583 3.104054  -0.9855347     4.394860 
1 1 1 3  11 14 o 702.0032 3.423959  4932.395       33.99245  4937.403       67.98489  4927.387       67.98489  702.3599 4.839748  701.6464 4.844669  0.7134399      6.847919 
1 1 1 3  11 15 o 315.3734 1.853520  995.7817       8.255772  936.4403       16.51154  1055.123       16.51154  305.9653 2.698270  324.7816 2.541946  -18.81622      3.707040 
1 1 1 3  11 16 o 415.5373 2.362230  1728.106       13.87809  1681.786       27.75619  1774.425       27.75619  409.9638 3.385200  421.1107 3.295594  -11.14691      4.724459 
1 1 1 3  11 17 o 331.9368 1.979002  1102.380       9.289762  1111.831       18.57952  1092.928       18.57952  333.3605 2.786701  330.5132 2.810709  2.847321       3.958003 
1 1 1 3  11 18 f 22.66736 4.271465  5.315359       1.421737  6.785565       2.843475  3.845154       2.843475  25.51191 5.715576  19.82282 6.349317  5.689091       8.542930 
1 1 1 3  11 19 o 134.1391 1.329516  180.0760       2.520353  172.3210       5.040706  187.8309       5.040706  131.2485 1.920291  137.0297 1.839275  -5.781250      2.659032 
1 1 1 3  11 20 o 172.9529 1.335842  299.4696       3.263534  282.7319       6.527067  316.2073       6.527067  168.1141 1.941261  177.7918 1.835593  -9.677628      2.671684 
1 1 1 3  11 21 o 212.8821 1.599212  453.4696       4.814519  450.4646       9.629039  456.4746       9.629039  212.1763 2.269113  213.5879 2.254116  -1.411591      3.198424 
1 1 1 3  11 22 o 119.4196 1.561859  142.8523       2.633445  133.4494       5.266891  152.2552       5.266891  115.4827 2.280380  123.3565 2.134825  -7.873795      3.123717 
1 1 1 3  11 23 o 105.2034 1.686347  110.9117       2.504197  103.0437       5.008393  118.7797       5.008393  101.4640 2.468065  108.9428 2.298634  -7.478859      3.372693 
1 1 1 3  11 24 o 76.84512 2.236423  59.51910       2.407260  68.95426       4.814519  50.08393       4.814519  82.98420 2.900865  70.70604 3.404603  12.27816       4.472845 
1 1 1 3  11 25 o 300.0167 1.888678  901.0746       8.013429  900.7030       16.02686  901.4462       16.02686  299.9548 2.671546  300.0786 2.670443  -0.1238708     3.777356 
1 1 1 3  11 26 o 117.4349 2.058205  138.3770       3.408938  126.6316       6.817877  150.1225       6.817877  112.4341 3.031945  122.4358 2.784267  -10.00170      4.116410 
1 1 1 3  11 27 o 171.6599 1.890049  295.1075       4.588334  296.1092       9.176668  294.1058       9.176668  171.9517 2.668386  171.3681 2.677472  0.5835266      3.780098 
1 1 1 3  11 28 o 203.0858 1.963745  413.1924       5.638482  424.2594       11.27696  402.1255       11.27696  205.8104 2.739648  200.3611 2.814161  5.449387       3.927489 
1 1 1 3  11 29 o 28.72172 6.560901  3.247378       4.055182  -10.53378      8.110365  17.02854       8.110365  17.46876 8.343234  39.97467 10.12779  -22.50591      13.12180 
1 1 1 3  11 30 o 50.16875 6.657633  27.54616       4.523710  14.28200       9.047421  40.81033       9.047421  36.93106 11.24259  63.40645 7.134464  -26.47539      13.31527 
1 1 1 3  11 31 o 109.6310 3.522513  121.2839       5.460764  123.3357       10.92153  119.2321       10.92153  110.5668 4.938884  108.6952 5.023925  1.871582       7.045027 
1 1 1 3  11 32 o 73.15076 5.652273  55.14079       5.816198  61.52246       11.63240  48.75913       11.63240  77.51276 7.503537  68.78877 8.455157  8.723984       11.30455 
1 1 1 3  11 33 f 39.03289 13.00016  16.18842       11.89089  16.18842       11.89089  ?              ?         39.03289 13.00016  ?        ?         ?              ?        
1 1 1 3  11 34 o 71.11203 9.542078  53.47672       13.57113  53.47672       13.57113  ?              ?         71.11203 9.542078  ?        ?         ?              ?        
1 1 1 3  11 35 f 56.96545 13.53928  37.86992       15.21905  37.86992       15.21905  ?              ?         56.96545 13.53928  ?        ?         ?              ?        
1 1 1 3  11 36 o 57.57191 13.98225  39.93790       15.96223  39.93790       15.96223  ?              ?         57.57191 13.98225  ?        ?         ?              ?        
1 1 1 3  11 37 f 55.04882 15.41665  38.83928       17.64247  38.83928       17.64247  ?              ?         55.04882 15.41665  ?        ?         ?              ?        
1 1 1 3  11 38 o 34.01309 15.25075  3.263534       21.51993  3.263534       21.51993  ?              ?         34.01309 15.25075  ?        ?         ?              ?        
1 1 1 3  12 0  o 352.5924 3.629880  1243.794       25.59127  1243.794       25.59127  1243.794       25.59127  352.5924 3.629880  352.5924 3.629880  0.000000       0.000000 
1 1 1 3  12 1  o 446.8547 2.226952  1997.347       14.07197  1967.135       28.14394  2027.559       28.14394  443.4742 3.173120  450.2352 3.125471  -6.761017      4.453905 
1 1 1 3  12 2  o 359.1394 1.946772  1290.033       9.887537  1282.859       19.77507  1297.206       19.77507  358.1407 2.760797  360.1381 2.745485  -1.997375      3.893545 
1 1 1 3  12 3  o 244.2001 1.474028  596.4996       5.089174  612.6395       10.17835  580.3596       10.17835  247.5047 2.056193  240.8954 2.112607  6.609299       2.948057 
1 1 1 3  12 4  o 467.0372 2.531792  2181.850       16.72157  2204.469       33.44314  2159.231       33.44314  469.4587 3.561883  464.6157 3.599011  4.842987       5.063585 
1 1 1 3  12 5  o 383.4679 1.969789  1470.981       10.67919  1430.139       21.35837  1511.824       21.35837  378.1425 2.824117  388.7934 2.746751  -10.65091      3.939579 
1 1 1 3  12 6  o 470.7552 2.568793  2217.426       17.09316  2298.271       34.18633  2136.580       34.18633  479.3419 3.565964  462.1684 3.698470  17.17355       5.137585 
1 1 1 3  12 7  o 271.4897 1.603241  737.1546       6.155477  741.5007       12.31095  732.8087       12.31095  272.2901 2.260632  270.6893 2.274000  1.600800       3.206483 
1 1 1 3  12 8  o 165.1451 1.192798  273.1998       2.778851  295.4306       5.557701  250.9690       5.557701  171.8757 1.616779  158.4144 1.754166  13.46138       2.385597 
1 1 1 3  12 9  o 89.75182 1.108290  80.60282       1.405581  76.83845       2.811163  84.36720       2.811163  87.65472 1.603543  91.84892 1.530319  -4.194206      2.216580 
1 1 1 3  12 10 o 411.2649 2.228851  1692.401       12.95720  1632.155       25.91439  1752.647       25.91439  403.9404 3.207700  418.5894 3.095443  -14.64893      4.457703 
1 1 1 3  12 11 o 474.1834 2.532770  2249.867       16.98007  2310.291       33.96014  2189.443       33.96014  480.5547 3.533431  467.8120 3.629678  12.74274       5.065539 
1 1 1 3  12 12 o 575.5474 2.725712  3314.733       22.18233  3382.831       44.36467  3246.634       44.36467  581.4633 3.814915  569.6315 3.894155  11.83185       5.451424 
1 1 1 3  12 13 o 268.5846 1.480858  721.7095       5.622325  696.8452       11.24465  746.5737       11.24465  263.9558 2.130025  273.2133 2.057852  -9.257507      2.961716 
1 1 1 3  12 14 o 125.5336 1.165003  157.6190       2.067982  154.7109       4.135963  160.5271       4.135963  124.3754 1.662694  126.6919 1.632292  -2.316582      2.330006 
1 1 1 3  12 15 o 289.7821 1.722950  840.0692       7.060219  853.3979       14.12044  826.7404       14.12044  292.0819 2.417205  287.4823 2.455879  4.599579       3.445900 
1 1 1 3  12 16 f 145.2205 1.227532  210.9664       2.520353  205.3764       5.040706  216.5565       5.040706  143.2959 1.758846  147.1452 1.712834  -3.849335      2.455064 
1 1 1 3  12 17 o 196.5339 1.360346  386.3894       3.780529  379.6685       7.561058  393.1104       7.561058  194.8240 1.940484  198.2438 1.907010  -3.419724      2.720692 
1 1 1 3  12 18 o 256.4281 1.586681  658.0383       5.751574  635.9690       11.50315  680.1075       11.50315  252.1249 2.281240  260.7314 2.205939  -8.606430      3.173361 
1 1 1 3  12 19 o 74.30619 1.599425  55.25388       1.680235  53.67059       3.360470  56.83718       3.360470  73.24081 2.294124  75.37157 2.229269  -2.130768      3.198851 
1 1 1 3  12 20 o 129.7547 1.356949  168.5244       2.488041  160.7856       4.976081  176.2631       4.976081  126.7726 1.962600  132.7368 1.874417  -5.964157      2.713897 
1 1 1 3  12 21 o 125.5091 1.522294  157.7644       2.698070  167.6035       5.396140  147.9253       5.396140  129.4288 2.084598  121.5895 2.219000  7.839333       3.044587 
1 1 1 3  12 22 o 227.1716 1.645907  516.7854       5.283047  542.0374       10.56609  491.5334       10.56609  232.7295 2.270037  221.6137 2.383899  11.11581       3.291815 
1 1 1 3  12 23 o 131.4018 1.526172  173.1450       2.827319  188.8326       5.654637  157.4574       5.654637  137.3711 2.058161  125.4324 2.254057  11.93864       3.052344 
1 1 1 3  12 24 o 56.18895 3.212389  31.66597       2.552665  31.63366       5.105330  31.69828       5.105330  56.16020 4.545327  56.21770 4.540679  -0.5749893E-01 6.424778 
1 1 1 3  12 25 o 69.46159 3.209924  49.11456       3.085816  60.68234       6.171633  37.54679       6.171633  77.78833 3.966940  61.13485 5.047557  16.65348       6.419848 
1 1 1 3  12 26 o 30.00244 6.342232  9.063576       3.005036  5.719262       6.010072  12.40789       6.010072  25.69563 9.198664  34.30926 8.733853  -8.613630      12.68446 
1 1 1 3  12 27 o 62.66237 4.637114  40.66492       3.942090  53.70290       7.884180  27.62694       7.884180  73.06573 5.395266  52.25902 7.543368  20.80671       9.274227 
1 1 1 3  12 28 o 106.4601 2.490522  113.6905       3.748217  117.3256       7.496434  110.0554       7.496434  108.1674 3.465201  104.7528 3.578154  3.414536       4.981044 
1 1 1 3  12 29 o 127.5051 2.437186  163.1121       4.394461  165.1477       8.788922  161.0764       8.788922  128.3034 3.425055  126.7068 3.468212  1.596550       4.874371 
1 1 1 3  12 30 o 80.16173 4.501267  65.18990       5.089174  59.74528       10.17835  70.63451       10.17835  76.76571 6.629488  83.55774 6.090607  -6.792030      9.002534 
1 1 1 3  12 31 o 34.73884 7.392202  8.643517       5.089174  -7.496434      10.17835  24.78347       10.17835  21.66552 10.00491  47.81215 10.88487  -26.14663      14.78440 
1 1 1 3  12 32 f 159.5201 2.814619  256.3974       6.349350  253.5216       12.69870  259.2732       12.69870  158.6187 4.002901  160.4215 3.957917  -1.802780      5.629238 
1 1 1 3  12 33 o 143.6987 3.061050  208.6400       6.220101  211.9035       12.44020  205.3764       12.44020  144.8342 4.294635  142.5631 4.363050  2.271103       6.122099 
1 1 1 3  12 34 o 42.50626 14.47131  20.06589       14.73437  20.06589       14.73437  ?              ?         42.50626 14.47131  ?        ?         ?              ?        
1 1 1 3  12 35 o 108.7727 5.112740  123.4327       7.835711  135.1943       15.67142  111.6710       15.67142  114.1792 6.862643  103.3662 7.580539  10.81306       10.22548 
1 1 1 3  12 36 o 45.79282 15.37902  25.72052       16.64079  25.72052       16.64079  ?              ?         45.79282 15.37902  ?        ?         ?              ?        
1 1 1 3  12 37 o 56.13843 15.99815  41.26270       18.83802  41.26270       18.83802  ?              ?         56.13843 15.99815  ?        ?         ?              ?        
1 1 1 3  12 38 o 37.62442 15.66431  14.31431       19.51658  14.31431       19.51658  ?              ?         37.62442 15.66431  ?        ?         ?              ?        
1 1 1 3  13 0  o 185.0156 2.253682  342.4772       8.336551  342.4772       8.336551  342.4772       8.336551  185.0156 2.253682  185.0156 2.253682  0.000000       0.000000 
1 1 1 3  13 1  o 741.0464 3.615448  5497.826       37.85376  5221.137       75.70752  5774.516       75.70752  722.3776 5.240162  759.7153 4.982625  -37.33765      7.230896 
1 1 1 3  13 2  o 495.1058 2.667538  2452.109       18.67646  2484.906       37.35292  2419.312       37.35292  498.4179 3.747148  491.7937 3.797621  6.624237       5.335077 
1 1 1 3  13 3  o 302.2112 1.761560  913.4340       7.528745  914.8234       15.05749  912.0446       15.05749  302.4411 2.489326  301.9814 2.493116  0.4597473      3.523120 
1 1 1 3  13 4  o 182.8304 1.146031  334.7868       2.956567  308.9694       5.913135  360.6043       5.913135  175.7699 1.682067  189.8909 1.556982  -14.12097      2.292061 
1 1 1 3  13 5  o 352.7488 2.033845  1244.553       10.14603  1240.272       20.29207  1248.835       20.29207  352.1419 2.881235  353.3557 2.871338  -1.213745      4.067689 
1 1 1 3  13 6  o 351.9277 1.928259  1238.769       9.596727  1248.802       19.19345  1228.737       19.19345  353.3531 2.715903  350.5022 2.737993  2.850861       3.856519 
1 1 1 3  13 7  o 568.6540 3.003502  3235.212       24.15338  3206.211       48.30676  3264.212       48.30676  566.1041 4.266597  571.2039 4.228504  -5.099854      6.007004 
1 1 1 3  13 8  o 407.2898 2.269244  1659.361       13.07029  1643.722       26.14058  1675.000       26.14058  405.3699 3.224288  409.2097 3.194033  -3.839783      4.538488 
1 1 1 3  13 9  o 799.4477 4.139886  6398.189       46.80424  6352.807       93.60849  6443.572       93.60849  796.6093 5.875433  802.2861 5.833860  -5.676758      8.279773 
1 1 1 3  13 10 o 406.1286 2.219430  1650.007       12.74717  1639.780       25.49434  1660.234       25.49434  404.8695 3.148463  407.3877 3.129002  -2.518158      4.438859 
1 1 1 3  13 11 o 724.5811 3.700843  5255.970       37.91838  5161.392       75.83677  5350.547       75.83677  718.0547 5.280710  731.1075 5.186431  -13.05280      7.401686 
1 1 1 3  13 12 o 65.97164 1.649306  43.91230       1.518674  35.76962       3.037348  52.05498       3.037348  59.80029 2.539576  72.14299 2.105089  -12.34270      3.298613 
1 1 1 3  13 13 o 301.9160 1.729235  911.7861       7.383341  908.5225       14.76668  915.0496       14.76668  301.3755 2.449881  302.4565 2.441125  -1.080933      3.458469 
1 1 1 3  13 14 o 323.7917 1.899700  1049.404       8.691985  1097.775       17.38397  1001.032       17.38397  331.2612 2.623907  316.3222 2.747827  14.93903       3.799399 
1 1 1 3  13 15 o 298.0638 1.759240  888.7636       7.415653  888.7474       14.83131  888.7798       14.83131  298.0611 2.487964  298.0665 2.487919  -0.5432129E-02 3.518481 
1 1 1 3  13 16 o 173.8128 1.256616  302.3777       3.085816  317.8875       6.171633  286.8678       6.171633  178.2745 1.730936  169.3511 1.822141  8.923325       2.513232 
1 1 1 3  13 17 o 45.83567 2.199646  21.06756       1.421737  22.90936       2.843475  19.22577       2.843475  47.84480 2.971561  43.82654 3.244010  4.018261       4.399293 
1 1 1 3  13 18 o 133.3612 1.255151  178.3311       2.358792  195.6828       4.717583  160.9794       4.717583  139.8667 1.686457  126.8557 1.859430  13.01102       2.510302 
1 1 1 3  13 19 o 60.26898 2.236938  36.36740       1.906421  35.76962       3.812841  36.96517       3.812841  59.77306 3.189431  60.76491 3.137371  -0.9918480     4.473876 
1 1 1 3  13 20 o 153.5892 1.349731  236.3961       2.924255  255.8481       5.848510  216.9442       5.848510  159.9217 1.828555  147.2568 1.985821  12.66492       2.699462 
1 1 1 3  13 21 o 186.6234 1.513344  348.7134       3.990559  331.7818       7.981117  365.6450       7.981117  182.0871 2.191566  191.1597 2.087553  -9.072586      3.026687 
1 1 1 3  13 22 o 115.2389 1.717448  133.0455       2.795006  141.2044       5.590013  124.8867       5.590013  118.7788 2.353118  111.6989 2.502268  7.079926       3.434896 
1 1 1 3  13 23 o 153.4272 1.668336  235.6368       3.618968  229.3521       7.237936  241.9216       7.237936  151.3791 2.390666  155.4753 2.327681  -4.096222      3.336672 
1 1 1 3  13 24 o 271.2247 1.790260  736.4600       6.866345  747.1876       13.73269  725.7323       13.73269  273.2023 2.513282  269.2471 2.550203  3.955261       3.580519 
1 1 1 3  13 25 o 68.54539 3.093657  47.93517       2.924255  60.10072       5.848510  35.76962       5.848510  77.41948 3.777157  59.67131 4.900605  17.74817       6.187314 
1 1 1 3  13 26 o 128.1579 2.180826  164.8569       3.942090  151.0273       7.884180  178.6865       7.884180  122.7624 3.211154  133.5535 2.951694  -10.79108      4.361652 
1 1 1 3  13 27 o 78.74184 3.475573  64.15590       3.699748  85.59505       7.399497  42.71674       7.399497  92.35541 4.005990  65.12827 5.680711  27.22714       6.951146 
1 1 1 3  13 28 o 66.48557 3.995526  45.14017       3.683592  55.25388       7.367185  35.02644       7.367185  74.09152 4.971679  58.87962 6.256142  15.21191       7.991051 
1 1 1 3  13 29 o 121.6238 2.620743  148.5393       4.507554  150.0579       9.015107  147.0206       9.015107  122.2481 3.687217  120.9995 3.725267  1.248665       5.241487 
1 1 1 3  13 30 o 71.66463 4.699991  52.95972       4.652959  40.13177       9.305918  65.78767       9.305918  62.71464 7.419255  80.61462 5.771855  -17.89998      9.399982 
1 1 1 3  13 31 o 35.90794 8.451488  13.02182       5.105330  9.532103       10.21066  16.51154       10.21066  32.62000 11.95866  39.19588 11.94575  -6.575878      16.90298 
1 1 1 3  13 32 o 65.66581 6.544119  46.67500       5.654637  31.85984       11.30927  61.49015       11.30927  53.98598 10.85602  77.34564 7.310868  -23.35966      13.08824 
1 1 1 3  13 33 o 82.11919 5.415803  70.37599       6.220101  58.77591       12.44020  81.97608       12.44020  75.05623 8.287255  89.18214 6.974604  -14.12591      10.83161 
1 1 1 3  13 34 o 43.58163 13.37062  21.84306       12.76332  21.84306       12.76332  ?              ?         43.58163 13.37062  ?        ?         ?              ?        
1 1 1 3  13 35 o 23.35589 11.19996  -16.86698      14.99287  -16.86698      14.99287  ?              ?         23.35589 11.19996  ?        ?         ?              ?        
1 1 1 3  13 36 o 61.80655 14.24182  46.94965       17.25472  46.94965       17.25472  ?              ?         61.80655 14.24182  ?        ?         ?              ?        
1 1 1 3  13 37 o 28.68510 13.33630  -7.334872      18.48259  -7.334872      18.48259  ?              ?         28.68510 13.33630  ?        ?         ?              ?        
1 1 1 3  14 0  o 349.2698 3.682961  1220.497       25.72052  1220.497       25.72052  1220.497       25.72052  349.2698 3.682961  349.2698 3.682961  0.000000       0.000000 
1 1 1 3  14 1  o 433.3633 2.172316  1878.535       13.31263  1902.349       26.62527  1854.721       26.62527  436.1109 3.052580  430.6157 3.091534  5.495178       4.344632 
1 1 1 3  14 2  o 212.6630 1.246290  452.2902       3.748217  451.0139       7.496434  453.5665       7.496434  212.3629 1.765006  212.9631 1.760031  -0.6001740     2.492580 
1 1 1 3  14 3  o 213.0863 1.313801  454.1643       3.958246  465.2635       7.916492  443.0651       7.916492  215.6907 1.835149  210.4819 1.880564  5.208801       2.627602 
1 1 1 3  14 4  o 548.7056 2.864539  3013.292       22.21465  3135.803       44.42929  2890.780       44.42929  559.8693 3.967828  537.5419 4.132636  22.32739       5.729078 
1 1 1 3  14 5  o 437.6799 2.341368  1916.243       14.49203  1932.723       28.98405  1899.764       28.98405  439.5624 3.296921  435.7973 3.325406  3.765106       4.682735 
1 1 1 3  14 6  o 408.9995 2.285019  1673.417       13.21570  1648.052       26.43139  1698.782       26.43139  405.8986 3.255911  412.1004 3.206912  -6.201782      4.570037 
1 1 1 3  14 7  o 500.1663 2.624385  2502.791       18.56337  2505.780       37.12674  2499.802       37.12674  500.4651 3.709223  499.8676 3.713657  0.5975647      5.248770 
1 1 1 3  14 8  o 264.7651 1.639629  701.1427       6.139321  702.9522       12.27864  699.3333       12.27864  265.1068 2.315791  264.4234 2.321777  0.6834412      3.279259 
1 1 1 3  14 9  o 56.13469 1.751509  31.77906       1.373269  26.04365       2.746538  37.51448       2.746538  51.02607 2.691309  61.24331 2.242317  -10.21724      3.503017 
1 1 1 3  14 10 o 160.3347 1.161798  257.1568       2.633445  264.9279       5.266891  249.3857       5.266891  162.7581 1.618012  157.9113 1.667674  4.846802       2.323597 
1 1 1 3  14 11 o 490.5052 2.923250  2407.826       20.27592  2447.424       40.55183  2368.227       40.55183  494.5417 4.099940  486.4687 4.167979  8.072998       5.846500 
1 1 1 3  14 12 o 463.0944 2.743236  2146.226       17.96559  2159.296       35.93118  2133.156       35.93118  464.5055 3.867681  461.6832 3.891325  2.822357       5.486471 
1 1 1 3  14 13 o 359.2326 2.200660  1291.228       11.18003  1288.385       22.36005  1294.072       22.36005  358.8369 3.115629  359.6284 3.108772  -0.7915344     4.401319 
1 1 1 3  14 14 o 348.0490 1.959562  1211.983       9.645196  1217.363       19.29039  1206.603       19.29039  348.8218 2.765078  347.2761 2.777385  1.545746       3.919123 
1 1 1 3  14 15 o 451.6393 2.554890  2041.857       16.31767  2064.880       32.63534  2018.835       32.63534  454.1880 3.592712  449.0905 3.633492  5.097504       5.109779 
1 1 1 3  14 16 o 386.8729 2.199971  1498.043       12.03630  1508.076       24.07260  1488.010       24.07260  388.1696 3.100784  385.5762 3.121640  2.593353       4.399943 
1 1 1 3  14 17 o 282.1227 1.746100  796.6738       6.963282  825.1248       13.92656  768.2229       13.92656  287.1650 2.424837  277.0804 2.513091  10.08463       3.492200 
1 1 1 3  14 18 o 172.7723 1.296398  298.6779       3.166597  290.0991       6.333194  307.2568       6.333194  170.2896 1.859537  175.2550 1.806851  -4.965424      2.592795 
1 1 1 3  14 19 o 314.6828 1.914481  991.5327       8.514269  1033.442       17.02854  949.6236       17.02854  321.3417 2.649599  308.0239 2.764158  13.31781       3.828962 
1 1 1 3  14 20 o 180.3893 1.440526  326.0302       3.667436  302.0546       7.334872  350.0059       7.334872  173.7438 2.110830  187.0349 1.960831  -13.29106      2.881052 
1 1 1 3  14 21 o 293.5290 1.938293  862.6070       8.045742  871.9774       16.09148  853.2363       16.09148  295.1252 2.726213  291.9328 2.756025  3.192383       3.876586 
1 1 1 3  14 22 o 208.7032 1.647845  435.9725       4.862988  444.1314       9.725976  427.8137       9.725976  210.6578 2.308478  206.7485 2.352128  3.909302       3.295690 
1 1 1 3  14 23 o 145.4591 1.547566  211.7742       3.182753  206.4750       6.365506  217.0735       6.365506  143.6375 2.215823  147.2806 2.161013  -3.643082      3.095133 
1 1 1 3  14 24 o 106.1346 2.046338  112.8666       3.069660  108.3752       6.139321  117.3580       6.139321  104.0187 2.951066  108.2505 2.835701  -4.231789      4.092675 
1 1 1 3  14 25 o 76.64642 2.907854  58.96979       3.150441  61.07008       6.300881  56.86950       6.300881  78.01654 4.038170  75.27631 4.185170  2.740234       5.815708 
1 1 1 3  14 26 o 103.8396 2.474363  108.3913       3.618968  119.5875       7.237936  97.19514       7.237936  109.2307 3.313141  98.44851 3.676001  10.78220       4.948726 
1 1 1 3  14 27 o 93.28175 2.780197  87.59841       3.651280  97.09821       7.302560  78.09862       7.302560  98.37373 3.711642  88.18976 4.140254  10.18398       5.560395 
1 1 1 3  14 28 o 131.0467 2.261676  172.4180       4.184432  183.9534       8.368864  160.8825       8.368864  135.4480 3.089328  126.6454 3.304053  8.802559       4.523352 
1 1 1 3  14 29 o 121.9476 2.600032  149.5571       4.475242  138.8133       8.950483  160.3009       8.950483  117.5425 3.807340  126.3527 3.541866  -8.810188      5.200063 
1 1 1 3  14 30 o 94.28316 3.629354  90.10262       4.814519  100.4910       9.629039  79.71423       9.629039  99.79229 4.824541  88.77402 5.423344  11.01827       7.258708 
1 1 1 3  14 31 o 88.00060 4.193446  78.92258       5.202266  71.79774       10.40453  86.04742       10.40453  83.95242 6.196685  92.04877 5.651641  -8.096352      8.386891 
1 1 1 3  14 32 o 54.03251 10.99662  32.11834       11.47084  32.11834       11.47084  ?              ?         54.03251 10.99662  ?        ?         ?              ?        
1 1 1 3  14 33 o 114.2421 3.840107  133.0132       6.203945  131.7046       12.40789  134.3219       12.40789  113.6693 5.457890  114.8148 5.403437  -1.145500      7.680214 
1 1 1 3  14 34 o 57.13322 11.82427  37.22367       13.05413  37.22367       13.05413  ?              ?         57.13322 11.82427  ?        ?         ?              ?        
1 1 1 3  14 35 o 40.77823 14.14807  19.25808       14.12044  19.25808       14.12044  ?              ?         40.77823 14.14807  ?        ?         ?              ?        
1 1 1 3  14 36 o 36.18159 14.54116  12.37558       16.09148  12.37558       16.09148  ?              ?         36.18159 14.54116  ?        ?         ?              ?        
1 1 1 3  14 37 o 83.16586 11.40328  79.97273       18.96727  79.97273       18.96727  ?              ?         83.16586 11.40328  ?        ?         ?              ?        
1 1 1 3  15 0  o 379.5807 3.840068  1441.577       29.14562  1441.577       29.14562  1441.577       29.14562  379.5807 3.840068  379.5807 3.840068  0.000000       0.000000 
1 1 1 3  15 1  o 314.0046 1.655539  986.2172       7.351028  970.3358       14.70206  1002.099       14.70206  311.4758 2.360064  316.5335 2.322354  -5.057709      3.311077 
1 1 1 3  15 2  o 379.5806 1.965898  1441.448       10.54994  1400.734       21.09988  1482.161       21.09988  374.2177 2.819198  384.9435 2.740646  -10.72583      3.931796 
1 1 1 3  15 3  o 335.9307 1.761713  1128.779       8.368864  1112.606       16.73773  1144.951       16.73773  333.5236 2.509227  338.3378 2.473523  -4.814148      3.523427 
1 1 1 3  15 4  o 182.9904 1.211294  334.9161       3.134285  328.8091       6.268569  341.0231       6.268569  181.3217 1.728577  184.6590 1.697336  -3.337341      2.422587 
1 1 1 3  15 5  o 490.1614 2.619685  2403.771       18.15946  2401.347       36.31893  2406.194       36.31893  489.9142 3.706663  490.4086 3.702926  -0.4944153     5.239371 
1 1 1 3  15 6  o 271.7552 1.614706  738.7864       6.203945  758.6907       12.40789  718.8821       12.40789  275.4174 2.252561  268.0930 2.314102  7.324341       3.229412 
1 1 1 3  15 7  o 220.9911 1.439692  489.0292       4.491398  455.2791       8.982796  522.7793       8.982796  213.3551 2.105128  228.6272 1.964507  -15.27214      2.879384 
1 1 1 3  15 8  o 675.3285 3.523709  4564.989       33.65317  4587.882       67.30634  4542.096       67.30634  677.0235 4.970754  673.6335 4.995769  3.389954       7.047418 
1 1 1 3  15 9  o 255.7426 1.751210  654.2416       6.333194  644.8548       12.66639  663.6282       12.66639  253.9074 2.494293  257.5778 2.458750  -3.670380      3.502420 
1 1 1 3  15 10 o 310.2689 1.958945  963.0655       8.595049  950.6576       17.19010  975.4734       17.19010  308.2694 2.788162  312.2684 2.752455  -3.999054      3.917889 
1 1 1 3  15 11 o 418.1611 2.574309  1750.272       15.21905  1700.559       30.43811  1799.984       30.43811  412.2170 3.692000  424.1053 3.588508  -11.88831      5.148617 
1 1 1 3  15 12 f 304.6190 1.946410  928.3622       8.385019  931.7872       16.77004  924.9371       16.77004  305.1812 2.747555  304.0568 2.757715  1.124390       3.892820 
1 1 1 3  15 13 o 99.39931 1.390983  98.84306       1.954889  101.2665       3.909778  96.41965       3.909778  100.6183 1.942876  98.18027 1.991122  2.438065       2.781965 
1 1 1 3  15 14 o 274.8076 1.808350  755.5889       7.027907  754.5225       14.05581  756.6552       14.05581  274.6136 2.559198  275.0016 2.555587  -0.3880310     3.616700 
1 1 1 3  15 15 o 137.8059 1.135840  189.9635       2.213387  193.0332       4.426773  186.8938       4.426773  138.9197 1.593285  136.6922 1.619249  2.227524       2.271679 
1 1 1 3  15 16 o 281.3134 1.714318  792.0209       6.817877  768.1905       13.63575  815.8511       13.63575  277.0779 2.460636  285.5489 2.387639  -8.471039      3.428637 
1 1 1 3  15 17 o 239.9217 1.562658  576.1591       5.299203  554.1545       10.59841  598.1637       10.59841  235.3359 2.251761  244.5075 2.167297  -9.171600      3.125317 
1 1 1 3  15 18 o 58.06965 2.025872  34.18633       1.631767  26.52833       3.263534  41.84431       3.263534  51.47585 3.169966  64.66345 2.523476  -13.18761      4.051743 
1 1 1 3  15 19 o 93.40086 1.688907  87.33991       2.229543  83.88251       4.459085  90.79732       4.459085  91.55002 2.435328  95.25171 2.340685  -3.701691      3.377814 
1 1 1 3  15 20 o 81.91061 1.802175  67.58100       2.067982  56.93412       4.135963  78.22787       4.135963  75.41152 2.742262  88.40969 2.339090  -12.99817      3.604351 
1 1 1 3  15 21 o 155.0908 1.561725  240.7260       3.425095  237.3009       6.850189  244.1511       6.850189  153.9865 2.224282  156.1950 2.192833  -2.208435      3.123451 
1 1 1 3  15 22 o 24.26373 5.805756  5.363828       2.423416  3.425095       4.846832  7.302560       4.846832  21.66120 8.182208  26.86625 8.238852  -5.205050      11.61151 
1 1 1 3  15 23 o 43.73243 4.627353  19.67814       2.762694  22.94167       5.525389  16.41460       5.525389  47.74981 5.785770  39.71504 7.223186  8.034767       9.254705 
1 1 1 3  15 24 f 195.5879 1.647134  382.9644       4.556022  382.7705       9.112044  383.1582       9.112044  195.5383 2.329990  195.6374 2.328809  -0.9910583E-01 3.294269 
1 1 1 3  15 25 f 98.17972 2.363314  96.64584       3.279690  100.2325       6.559380  93.05917       6.559380  100.0063 3.279483  96.35314 3.403822  3.653160       4.726628 
1 1 1 3  15 26 o 181.0766 1.728673  328.3405       4.426773  329.7462       8.853546  326.9350       8.853546  181.4647 2.439467  180.6885 2.449948  0.7762299      3.457346 
1 1 1 3  15 27 o 151.3464 1.947636  229.5460       4.168275  226.0239       8.336551  233.0680       8.336551  150.1829 2.775466  152.5100 2.733116  -2.327133      3.895271 
1 1 1 3  15 28 o 44.75296 6.859687  21.37453       4.216744  22.65086       8.433488  20.09820       8.433488  46.15937 9.460959  43.34656 9.935365  2.812805       13.71937 
1 1 1 3  15 29 o 113.7881 3.012406  130.3959       4.846832  127.7625       9.693664  133.0294       9.693664  112.6309 4.303287  114.9453 4.216643  -2.314346      6.024811 
1 1 1 3  15 30 o 64.28230 6.358573  45.47943       5.186110  65.20604       10.37222  25.75283       10.37222  79.99541 6.483010  48.56919 10.94059  31.42622       12.71715 
1 1 1 3  15 31 o 133.4326 3.210675  179.9790       6.058540  178.9774       12.11708  180.9807       12.11708  133.0572 4.553334  133.8079 4.527789  -0.7506866     6.421349 
1 1 1 3  15 32 o 27.66442 12.02922  0.9693664E-01  12.40789  0.9693664E-01  12.40789  ?              ?         27.66442 12.02922  ?        ?         ?              ?        
1 1 1 3  15 33 o 59.07972 12.80320  40.13177       14.70206  40.13177       14.70206  ?              ?         59.07972 12.80320  ?        ?         ?              ?        
1 1 1 3  15 34 o 112.3028 5.036663  131.7531       7.981117  121.9463       15.96223  141.5598       15.96223  107.9366 7.394261  116.6691 6.840817  -8.732422      10.07333 
1 1 1 3  15 35 o 55.77699 15.40354  39.74403       17.73941  39.74403       17.73941  ?              ?         55.77699 15.40354  ?        ?         ?              ?        
1 1 1 3  15 36 o 40.87640 15.40818  20.38901       17.15779  20.38901       17.15779  ?              ?         40.87640 15.40818  ?        ?         ?              ?        
1 1 1 3  16 0  o 73.53342 2.621846  54.28452       3.845154  54.28452       3.845154  54.28452       3.845154  73.53342 2.621846  73.53342 2.621846  0.000000       0.000000 
1 1 1 3  16 1  o 276.7677 1.537248  766.7204       6.010072  808.9363       12.02014  724.5045       12.02014  284.3943 2.113288  269.1411 2.233056  15.25323       3.074496 
1 1 1 3  16 2  o 466.9607 2.328998  2182.900       15.36446  2297.140       30.72892  2068.660       30.72892  479.1929 3.206320  454.7284 3.378821  24.46454       4.657995 
1 1 1 3  16 3  o 181.0266 1.205891  327.8397       3.085816  316.4981       6.171633  339.1813       6.171633  177.8940 1.734638  184.1591 1.675625  -6.265152      2.411781 
1 1 1 3  16 4  o 187.9176 1.271446  353.3340       3.376626  338.2443       6.753253  368.4239       6.753253  183.9026 1.836095  191.9326 1.759277  -8.029999      2.542892 
1 1 1 3  16 5  o 465.2218 2.524904  2165.662       16.60848  2216.586       33.21696  2114.737       33.21696  470.6949 3.528502  459.7487 3.612512  10.94614       5.049809 
1 1 1 3  16 6  o 428.9520 2.586128  1841.037       15.68758  1821.795       31.37516  1860.279       31.37516  426.7091 3.676411  431.1949 3.638165  -4.485809      5.172256 
1 1 1 3  16 7  o 454.1641 2.789622  2064.088       17.91712  2052.795       35.83424  2075.381       35.83424  452.9208 3.955907  455.4073 3.934307  -2.486542      5.579245 
1 1 1 3  16 8  o 217.3356 1.540170  472.4692       4.733739  476.2174       9.467479  468.7210       9.467479  218.1980 2.169470  216.4733 2.186754  1.724625       3.080340 
1 1 1 3  16 9  o 132.2209 1.314932  175.0029       2.455728  185.0520       4.911457  164.9539       4.911457  136.0210 1.805404  128.4208 1.912252  7.600235       2.629865 
1 1 1 3  16 10 o 348.6680 2.139561  1216.377       10.54994  1212.354       21.09988  1220.400       21.09988  348.0911 3.030798  349.2449 3.020786  -1.153778      4.279122 
1 1 1 3  16 11 o 322.1876 1.999832  1038.595       9.112044  1041.843       18.22409  1035.348       18.22409  322.6916 2.823763  321.6837 2.832610  1.007904       3.999665 
1 1 1 3  16 12 o 466.0355 2.740650  2174.370       18.06253  2190.510       36.12506  2158.230       36.12506  467.7671 3.861436  464.3039 3.890239  3.463257       5.481299 
1 1 1 3  16 13 f 60.67134 1.821334  37.27214       1.534830  29.21024       3.069660  45.33403       3.069660  54.02744 2.840835  67.31525 2.280063  -13.28781      3.642668 
1 1 1 3  16 14 o 172.0705 1.383749  296.5938       3.360470  318.3400       6.720941  274.8477       6.720941  178.3895 1.883783  165.7516 2.027414  12.63792       2.767498 
1 1 1 3  16 15 o 136.6485 1.388636  186.8777       2.681914  179.3651       5.363828  194.3903       5.363828  133.8997 2.002928  139.3974 1.923934  -5.497742      2.777273 
1 1 1 3  16 16 o 92.81235 1.563257  86.19283       2.051826  85.49812       4.103651  86.88754       4.103651  92.43810 2.219675  93.18660 2.201846  -0.7485046     3.126513 
1 1 1 3  16 17 o 141.0089 1.322654  199.1240       2.633445  212.0004       5.266891  186.2476       5.266891  145.5747 1.809000  136.4430 1.930070  9.131638       2.645307 
1 1 1 3  16 18 o 90.42995 1.657145  81.91146       2.116450  86.79061       4.232900  77.03231       4.232900  93.12769 2.272632  87.73220 2.412398  5.395493       3.314291 
1 1 1 3  16 19 o 242.3536 1.684408  588.2277       5.767730  558.8721       11.53546  617.5834       11.53546  236.2973 2.440879  248.4100 2.321859  -12.11273      3.368816 
1 1 1 3  16 20 o 110.8491 1.648985  122.9803       2.584977  123.7881       5.169954  122.1725       5.169954  111.2134 2.324339  110.4847 2.339670  0.7287521      3.297970 
1 1 1 3  16 21 o 110.5964 1.766398  122.4310       2.762694  121.3970       5.525389  123.4650       5.525389  110.1289 2.508600  111.0639 2.487483  -0.9349289     3.532795 
1 1 1 3  16 22 o 32.04653 5.492723  10.80844       2.471884  12.14939       4.943769  9.467479       4.943769  34.02176 7.468900  30.07130 8.055777  3.950455       10.98545 
1 1 1 3  16 23 o 216.3128 1.737661  468.4948       5.315359  462.1939       10.63072  474.7957       10.63072  214.8564 2.473913  217.7693 2.440822  -2.912857      3.475321 
1 1 1 3  16 24 o 113.4555 2.157476  129.0711       3.457407  136.4545       6.914814  121.6878       6.914814  116.7093 2.962408  110.2016 3.137347  6.507698       4.314951 
1 1 1 3  16 25 o 222.8495 1.647636  497.6404       5.186110  468.8825       10.37222  526.3982       10.37222  216.3972 2.396570  229.3018 2.261696  -12.90463      3.295272 
1 1 1 3  16 26 o 102.3031 2.570755  105.0955       3.715904  110.2816       7.431809  99.90936       7.431809  104.8378 3.544433  99.76842 3.724530  5.069351       5.141510 
1 1 1 3  16 27 o 114.0245 2.916012  130.7029       4.701427  127.9564       9.402855  133.4494       9.402855  112.8201 4.167189  115.2289 4.080079  -2.408737      5.832024 
1 1 1 3  16 28 o 85.06638 3.982931  74.25347       4.685271  56.57869       9.370542  91.92825       9.370542  74.67755 6.274002  95.45519 4.908346  -20.77764      7.965862 
1 1 1 3  16 29 o 83.07343 4.279503  70.10134       5.024549  67.27403       10.04910  72.92867       10.04910  81.37173 6.174809  84.77513 5.926914  -3.403397      8.559006 
1 1 1 3  16 30 o 53.96410 6.921432  31.00357       5.169954  29.46874       10.33991  32.53840       10.33991  52.10265 10.28885  55.82555 9.260911  -3.722897      13.84286 
1 1 1 3  16 31 o 28.50053 11.73947  4.071339       10.79228  4.071339       10.79228  ?              ?         28.50053 11.73947  ?        ?         ?              ?        
1 1 1 3  16 32 o 64.34552 10.52040  44.52623       13.53882  44.52623       13.53882  ?              ?         64.34552 10.52040  ?        ?         ?              ?        
1 1 1 3  16 33 o 57.88518 13.35281  39.58246       15.15443  39.58246       15.15443  ?              ?         57.88518 13.35281  ?        ?         ?              ?        
1 1 1 3  16 34 o 34.22351 14.09088  8.821234       15.54217  8.821234       15.54217  ?              ?         34.22351 14.09088  ?        ?         ?              ?        
1 1 1 3  16 35 o 49.08000 15.48691  31.05204       16.96391  31.05204       16.96391  ?              ?         49.08000 15.48691  ?        ?         ?              ?        
1 1 1 3  16 36 o 82.61935 11.51782  79.32648       19.03189  79.32648       19.03189  ?              ?         82.61935 11.51782  ?        ?         ?              ?        
1 1 1 3  17 0  o 109.3883 2.187838  119.8137       4.782208  119.8137       4.782208  119.8137       4.782208  109.3883 2.187838  109.3883 2.187838  0.000000       0.000000 
1 1 1 3  17 1  o 479.5977 2.668041  2301.647       18.09484  2270.547       36.18968  2332.748       36.18968  476.3553 3.798601  482.8400 3.747585  -6.484680      5.336081 
1 1 1 3  17 2  o 246.2088 1.522937  606.5810       5.299203  581.0059       10.59841  632.1561       10.59841  241.0151 2.198702  251.4026 2.107855  -10.38756      3.045873 
1 1 1 3  17 3  o 472.4907 2.618856  2234.066       17.49706  2274.941       34.99413  2193.191       34.99413  476.8161 3.669562  468.1652 3.737370  8.650970       5.237711 
1 1 1 3  17 4  o 220.6347 1.455763  487.0743       4.539866  505.6215       9.079732  468.5271       9.079732  224.8378 2.019173  216.4315 2.097599  8.406311       2.911526 
1 1 1 3  17 5  o 375.6350 2.350996  1411.882       12.48867  1426.196       24.97734  1397.568       24.97734  377.5403 3.307904  373.7297 3.341632  3.810669       4.701993 
1 1 1 3  17 6  o 318.3307 2.103210  1013.925       9.467479  1030.146       18.93496  997.7042       18.93496  320.8784 2.950487  315.7829 2.998097  5.095551       4.206419 
1 1 1 3  17 7  o 281.9296 1.869084  795.4783       7.447966  764.5393       14.89593  826.4172       14.89593  276.4426 2.694218  287.4166 2.591348  -10.97400      3.738168 
1 1 1 3  17 8  o 120.8623 1.419683  146.8913       2.407260  168.2174       4.814519  125.5653       4.814519  129.6847 1.856240  112.0398 2.148575  17.64492       2.839366 
1 1 1 3  17 9  o 70.34078 1.566412  49.64772       1.550986  44.13849       3.101973  55.15695       3.101973  66.42468 2.334955  74.25688 2.088677  -7.832199      3.132824 
1 1 1 3  17 10 o 85.31027 1.508729  73.09023       1.809484  82.23458       3.618968  63.94587       3.618968  90.66974 1.995687  79.95080 2.263247  10.71894       3.017458 
1 1 1 3  17 11 o 137.1739 1.282859  188.2510       2.488041  193.0978       4.976081  183.4041       4.976081  138.9406 1.790722  135.4073 1.837450  3.533356       2.565718 
1 1 1 3  17 12 o 119.1427 1.285321  142.0283       2.164918  137.6824       4.329836  146.3743       4.329836  117.3188 1.845329  120.9666 1.789683  -3.647720      2.570643 
1 1 1 3  17 13 o 150.5941 1.382791  227.1064       2.940411  212.5497       5.880823  241.6631       5.880823  145.7610 2.017283  155.4271 1.891827  -9.666153      2.765581 
1 1 1 3  17 14 o 272.1992 1.758601  741.4523       6.769409  749.3203       13.53882  733.5842       13.53882  273.6445 2.473797  270.7540 2.500207  2.890533       3.517201 
1 1 1 3  17 15 o 166.3828 1.401334  277.0449       3.295846  286.7063       6.591691  267.3835       6.591691  169.2862 1.946908  163.4795 2.016061  5.806702       2.802668 
1 1 1 3  17 16 o 76.18480 1.618105  58.40433       1.728703  67.11247       3.457407  49.69619       3.457407  81.89995 2.110750  70.46966 2.453117  11.43029       3.236210 
1 1 1 3  17 17 o 262.0937 1.774450  687.6685       6.575536  670.2845       13.15107  705.0525       13.15107  258.7773 2.541002  265.4101 2.477500  -6.632721      3.548901 
1 1 1 3  17 18 o 206.9827 1.514175  429.0738       4.426773  404.4520       8.853546  453.6958       8.853546  201.0349 2.201992  212.9306 2.078975  -11.89563      3.028350 
1 1 1 3  17 19 o 152.7563 1.405998  233.4881       3.037348  232.2925       6.074697  234.6836       6.074697  152.3650 1.993469  153.1476 1.983281  -0.7826385     2.811996 
1 1 1 3  17 20 o 96.52116 1.928500  93.62464       2.617289  82.07302       5.234579  105.1762       5.234579  90.53719 2.890845  102.5051 2.553325  -11.96796      3.857000 
1 1 1 3  17 21 o 85.33936 2.218199  73.75263       2.633445  58.51742       5.266891  88.98784       5.266891  76.41310 3.446327  94.26560 2.793644  -17.85250      4.436397 
1 1 1 3  17 22 o 156.3176 1.469052  244.5711       3.247378  247.7377       6.494755  241.4045       6.494755  157.3305 2.064049  155.3047 2.090971  2.025757       2.938104 
1 1 1 3  17 23 o 256.3218 1.867509  657.9575       6.769409  652.1898       13.53882  663.7252       13.53882  255.1967 2.652624  257.4469 2.629439  -2.250183      3.735018 
1 1 1 3  17 24 o 116.9428 2.265509  137.4239       3.732061  123.4327       7.464121  151.4150       7.464121  110.9607 3.363408  122.9248 3.036051  -11.96413      4.531018 
1 1 1 3  17 25 o 59.89628 4.073232  36.80361       3.360470  27.30382       6.720941  46.30340       6.720941  51.96608 6.466661  67.82648 4.954510  -15.86041      8.146464 
1 1 1 3  17 26 o 141.0956 2.244980  199.8026       4.475242  189.6404       8.950483  209.9648       8.950483  137.4944 3.254854  144.6967 3.092842  -7.202347      4.489961 
1 1 1 3  17 27 o 46.66681 6.229229  23.70101       3.942090  34.31557       7.884180  13.08645       7.884180  58.11761 6.782953  35.21601 10.45011  22.90160       12.45846 
1 1 1 3  17 28 o 91.68497 3.391334  84.86803       4.394461  88.34160       8.788922  81.39446       8.788922  93.57927 4.695978  89.79068 4.894117  3.788589       6.782669 
1 1 1 3  17 29 o 101.0944 3.627512  103.5283       5.186110  104.3038       10.37222  102.7528       10.37222  101.4780 5.110576  100.7109 5.149503  0.7671051      7.255023 
1 1 1 3  17 30 o 88.35770 4.471101  79.94042       5.573857  73.76878       11.14771  86.11205       11.14771  84.86528 6.567889  91.85011 6.068428  -6.984825      8.942202 
1 1 1 3  17 31 o 41.97941 12.44145  19.83970       11.18003  19.83970       11.18003  ?              ?         41.97941 12.44145  ?        ?         ?              ?        
1 1 1 3  17 32 o 36.77723 13.30453  14.08813       12.60176  14.08813       12.60176  ?              ?         36.77723 13.30453  ?        ?         ?              ?        
1 1 1 3  17 33 o 93.14050 7.718949  91.24969       14.37893  91.24969       14.37893  ?              ?         93.14050 7.718949  ?        ?         ?              ?        
1 1 1 3  17 34 o 45.28544 15.24405  25.78515       16.34998  25.78515       16.34998  ?              ?         45.28544 15.24405  ?        ?         ?              ?        
1 1 1 3  17 35 o 24.85864 12.03099  -20.77675      18.45027  -20.77675      18.45027  ?              ?         24.85864 12.03099  ?        ?         ?              ?        
1 1 1 3  17 36 o 32.86609 14.47058  5.945447       18.41796  5.945447       18.41796  ?              ?         32.86609 14.47058  ?        ?         ?              ?        
1 1 1 3  18 0  o 108.0844 2.319267  117.0025       5.008393  117.0025       5.008393  117.0025       5.008393  108.0844 2.319267  108.0844 2.319267  -0.000000      0.000000 
1 1 1 3  18 1  o 236.5132 1.502320  559.5668       5.024549  567.8226       10.04910  551.3109       10.04910  238.2585 2.108865  234.7678 2.140221  3.490646       3.004639 
1 1 1 3  18 2  o 85.02484 1.267044  72.46014       1.518674  65.78767       3.037348  79.13261       3.037348  81.10101 1.872571  88.94867 1.707360  -7.847664      2.534088 
1 1 1 3  18 3  o 151.1651 1.192662  229.3359       2.536509  202.5007       5.073017  256.1712       5.073017  142.2889 1.782647  160.0412 1.584910  -17.75230      2.385324 
1 1 1 3  18 4  o 373.8353 2.353059  1398.489       12.44020  1401.251       24.88040  1395.726       24.88040  374.2048 3.324437  373.4658 3.331015  0.7390137      4.706118 
1 1 1 3  18 5  o 302.5924 1.884022  916.0675       8.061898  905.4852       16.12379  926.6497       16.12379  300.8438 2.679762  304.3410 2.648969  -3.497192      3.768045 
1 1 1 3  18 6  o 367.4836 2.123268  1351.264       11.03462  1349.520       22.06924  1353.009       22.06924  367.2462 3.004694  367.7209 3.000814  -0.4747925     4.246536 
1 1 1 3  18 7  o 236.1912 1.683219  558.0966       5.622325  560.6492       11.24465  555.5439       11.24465  236.7316 2.374979  235.6508 2.385871  1.080765       3.366439 
1 1 1 3  18 8  o 166.7878 1.371024  278.4182       3.231221  265.3802       6.462442  291.4562       6.462442  162.8793 1.983814  170.6964 1.892965  -7.817093      2.742049 
1 1 1 3  18 9  o 216.1335 1.545002  467.6546       4.717583  492.1150       9.435166  443.1943       9.435166  221.7921 2.127030  210.4748 2.241400  11.31725       3.090005 
1 1 1 3  18 10 o 220.7625 1.599203  487.6398       4.992237  496.0571       9.984474  479.2224       9.984474  222.6689 2.242000  218.8560 2.281060  3.812851       3.198406 
1 1 1 3  18 11 o 67.57146 1.645490  45.78640       1.567142  50.11625       3.134285  41.45657       3.134285  70.77536 2.214249  64.36757 2.434677  6.407791       3.290980 
1 1 1 3  18 12 o 218.5324 1.532070  477.8815       4.733739  490.0147       9.467479  465.7483       9.467479  221.3085 2.138978  215.7563 2.194021  5.552155       3.064140 
1 1 1 3  18 13 o 276.0709 1.800148  762.7622       7.027907  754.7810       14.05581  770.7433       14.05581  274.6254 2.559088  277.5164 2.532429  -2.890961      3.600296 
1 1 1 3  18 14 o 174.8411 1.470646  305.9159       3.635124  296.7231       7.270248  315.1087       7.270248  172.2121 2.110841  177.4700 2.048304  -5.257828      2.941292 
1 1 1 3  18 15 o 70.65398 2.008677  50.03547       2.003357  46.52959       4.006714  53.54134       4.006714  68.17297 2.938639  73.13500 2.739259  -4.962036      4.017354 
1 1 1 3  18 16 o 79.39812 2.002187  63.76815       2.213387  50.92405       4.426773  76.61227       4.426773  71.30969 3.103907  87.48653 2.529974  -16.17684      4.004374 
1 1 1 3  18 17 o 149.7595 1.381582  224.5053       2.924255  215.3609       5.848510  233.6496       5.848510  146.7064 1.993270  152.8125 1.913624  -6.106033      2.763165 
1 1 1 3  18 18 o 208.1332 1.603308  434.6154       4.701427  391.1071       9.402855  478.1238       9.402855  197.6811 2.378289  218.5852 2.150844  -20.90408      3.206616 
1 1 1 3  18 19 o 153.4651 1.340106  235.6692       2.908099  239.9828       5.816198  231.3555       5.816198  154.8706 1.877761  152.0597 1.912472  2.810852       2.680212 
1 1 1 3  18 20 o 97.52351 2.098203  95.30488       2.891943  91.34663       5.783886  99.26312       5.783886  95.49413 3.028399  99.55289 2.904932  -4.058762      4.196407 
1 1 1 3  18 21 o 112.4239 1.824002  126.7931       2.891943  137.6824       5.783886  115.9039       5.783886  117.2668 2.466122  107.5810 2.688155  9.685852       3.648004 
1 1 1 3  18 22 o 215.3509 1.681726  464.3103       5.121486  469.5611       10.24297  459.0596       10.24297  216.5700 2.364818  214.1318 2.391745  2.438248       3.363451 
1 1 1 3  18 23 o 68.96338 3.547908  48.29060       3.408938  38.80697       6.817877  57.77424       6.817877  62.08754 5.490537  75.83923 4.494955  -13.75169      7.095816 
1 1 1 3  18 24 o 120.2391 2.077868  145.6473       3.505875  124.8221       7.011751  166.4725       7.011751  111.5792 3.142052  128.8990 2.719862  -17.31985      4.155735 
1 1 1 3  18 25 o 340.8671 1.893791  1164.419       9.128201  1184.178       18.25640  1144.660       18.25640  343.7655 2.655357  337.9688 2.700900  5.796661       3.787583 
1 1 1 3  18 26 o 68.05153 4.223741  46.93349       4.055182  43.23375       8.110365  50.63324       8.110365  65.33319 6.206926  70.76987 5.730098  -5.436684      8.447482 
1 1 1 3  18 27 o 185.6701 2.056069  345.9831       5.396140  333.5590       10.79228  358.4070       10.79228  182.3244 2.959637  189.0159 2.854861  -6.691452      4.112138 
1 1 1 3  18 28 o 127.3716 2.845984  164.2591       5.089174  141.6244       10.17835  186.8938       10.17835  118.4863 4.295159  136.2569 3.734984  -17.77061      5.691968 
1 1 1 3  18 29 o 81.88742 4.213873  68.34033       4.879144  66.95091       9.758288  69.72976       9.758288  81.03905 6.020733  82.73579 5.897259  -1.696747      8.427746 
1 1 1 3  18 30 o 87.57927 4.474468  78.63177       5.541545  79.61730       11.08309  77.64625       11.08309  88.14191 6.287071  87.01662 6.368374  1.125290       8.948936 
1 1 1 3  18 31 o 35.18179 13.25704  11.79396       12.69870  11.79396       12.69870  ?              ?         35.18179 13.25704  ?        ?         ?              ?        
1 1 1 3  18 32 o 100.7229 4.901475  105.7740       6.963282  114.3206       13.92656  97.22745       13.92656  104.9655 6.633875  96.48030 7.217309  8.485229       9.802951 
1 1 1 3  18 33 o 91.18225 8.185937  88.53547       14.92824  88.53547       14.92824  ?              ?         91.18225 8.185937  ?        ?         ?              ?        
1 1 1 3  18 34 o 41.97299 15.18441  21.81075       16.41460  21.81075       16.41460  ?              ?         41.97299 15.18441  ?        ?         ?              ?        
1 1 1 3  18 35 o 34.66463 14.75032  10.27528       17.93328  10.27528       17.93328  ?              ?         34.66463 14.75032  ?        ?         ?              ?        
1 1 1 3  19 0  o 56.84450 3.815039  32.76458       4.297524  32.76458       4.297524  32.76458       4.297524  56.84450 3.815039  56.84450 3.815039  0.000000       0.000000 
1 1 1 3  19 1  o 157.5509 1.240475  248.3517       2.762694  239.8536       5.525389  256.8498       5.525389  154.8539 1.784065  160.2478 1.724014  -5.393890      2.480949 
1 1 1 3  19 2  o 167.8541 1.286487  281.8433       3.053504  286.9648       6.107008  276.7218       6.107008  169.3797 1.802757  166.3286 1.835827  3.051147       2.572973 
1 1 1 3  19 3  o 341.0961 1.962654  1164.161       9.467479  1167.182       18.93496  1161.139       18.93496  341.5389 2.772006  340.6532 2.779213  0.8857117      3.925308 
1 1 1 3  19 4  o 98.11800 1.358262  96.66199       1.874108  84.85188       3.748217  108.4721       3.748217  92.09967 2.034870  104.1363 1.799668  -12.03665      2.716524 
1 1 1 3  19 5  o 236.8419 1.626597  561.4409       5.444608  537.9014       10.88922  584.9803       10.88922  231.8725 2.348105  241.8114 2.251593  -9.938889      3.253194 
1 1 1 3  19 6  o 296.2825 1.785292  878.3590       7.480277  870.6526       14.96055  886.0655       14.96055  294.9819 2.535843  297.5830 2.513678  -2.601044      3.570585 
1 1 1 3  19 7  o 218.7647 1.430854  478.7701       4.426773  478.0915       8.853546  479.4486       8.853546  218.6096 2.024967  218.9198 2.022098  -0.3101807     2.861708 
1 1 1 3  19 8  o 274.9875 1.869636  756.7521       7.270248  745.5720       14.54050  767.9321       14.54050  272.9547 2.663537  277.0203 2.624446  -4.065643      3.739271 
1 1 1 3  19 9  o 358.7867 2.282178  1289.532       11.56777  1221.790       23.13554  1357.274       23.13554  349.3462 3.311263  368.2272 3.141477  -18.88104      4.564355 
1 1 1 3  19 10 o 111.7066 1.516950  125.0321       2.391104  115.4192       4.782208  134.6450       4.782208  107.4039 2.226273  116.0094 2.061130  -8.605476      3.033900 
1 1 1 3  19 11 o 42.72092 3.259531  18.38565       1.954889  20.93831       3.909778  15.83298       3.909778  45.70852 4.276859  39.73331 4.920026  5.975208       6.519063 
1 1 1 3  19 12 o 119.0578 1.526107  141.8506       2.568821  137.9408       5.137642  145.7604       5.137642  117.4158 2.187798  120.6998 2.128273  -3.283943      3.052214 
1 1 1 3  19 13 o 293.6578 1.976765  863.3662       8.207302  840.8284       16.41460  885.9040       16.41460  289.8204 2.831858  297.4952 2.758801  -7.674835      3.953531 
1 1 1 3  19 14 o 81.74823 1.722042  66.96706       1.987201  71.63618       3.974402  62.29795       3.974402  84.60402 2.348826  78.89244 2.518874  5.711578       3.444083 
1 1 1 3  19 15 o 131.7200 1.425807  173.8882       2.649601  159.9778       5.299203  187.7986       5.299203  126.4397 2.095545  137.0003 1.934011  -10.56059      2.851615 
1 1 1 3  19 16 o 259.5331 1.734318  674.2105       6.365506  677.2640       12.73101  671.1570       12.73101  260.1213 2.447129  258.9448 2.458249  1.176544       3.468635 
1 1 1 3  19 17 f 220.0160 1.729079  484.4894       5.379983  486.5574       10.75997  482.4214       10.75997  220.4859 2.440058  219.5460 2.450504  0.9399567      3.458157 
1 1 1 3  19 18 o 90.68829 2.272449  82.50924       2.908099  76.22451       5.816198  88.79396       5.816198  87.22327 3.334086  94.15331 3.088686  -6.930031      4.544899 
1 1 1 3  19 19 o 180.3894 1.672490  325.8202       4.265213  315.9811       8.530425  335.6593       8.530425  177.6622 2.400743  183.1166 2.329234  -5.454346      3.344980 
1 1 1 3  19 20 o 187.4781 1.645795  351.9446       4.362149  362.2845       8.724298  341.6047       8.724298  190.2358 2.293022  184.7205 2.361486  5.515259       3.291590 
1 1 1 3  19 21 o 37.32787 4.601829  14.44356       2.342635  11.50315       4.685271  17.38397       4.685271  33.09613 7.275557  41.55962 5.636807  -8.463486      9.203658 
1 1 1 3  19 22 o 148.9611 1.719668  222.3403       3.618968  233.9727       7.237936  210.7079       7.237936  152.8656 2.367419  145.0565 2.494867  7.809021       3.439336 
1 1 1 3  19 23 o 110.6970 2.122498  123.0934       3.312002  111.7033       6.624004  134.4834       6.624004  105.5523 3.137783  115.8417 2.859076  -10.28939      4.244997 
1 1 1 3  19 24 o 200.6117 1.680708  403.2403       4.766051  417.5061       9.532103  388.9744       9.532103  204.1673 2.334386  197.0561 2.418627  7.111160       3.361415 
1 1 1 3  19 25 o 28.73320 7.426776  7.076375       3.942090  7.754931       7.884180  6.397818       7.884180  29.40230 10.53469  28.06410 10.47131  1.338203       14.85355 
1 1 1 3  19 26 o 249.9349 1.675719  626.7277       5.913135  585.0449       11.82627  668.4105       11.82627  241.5961 2.447529  258.2736 2.289485  -16.67744      3.351439 
1 1 1 3  19 27 f 51.06768 6.575972  28.22472       4.539866  19.16114       9.079732  37.28830       9.079732  41.86554 10.78119  60.26982 7.532570  -18.40427      13.15194 
1 1 1 3  19 28 o 45.83984 7.186994  23.11939       4.862988  10.82459       9.725976  35.41418       9.725976  33.23153 11.72119  58.44816 8.320173  -25.21664      14.37399 
1 1 1 3  19 29 o 67.91971 5.432611  48.01595       5.186110  42.10282       10.37222  53.92908       10.37222  63.56668 8.158536  72.27274 7.175748  -8.706062      10.86522 
1 1 1 3  19 30 o 87.45924 4.890710  79.35880       6.010072  89.40790       12.02014  69.30970       12.02014  93.20426 6.448280  81.71422 7.354989  11.49004       9.781420 
1 1 1 3  19 31 o 58.00154 11.63549  38.41922       13.02182  38.41922       13.02182  ?              ?         58.00154 11.63549  ?        ?         ?              ?        
1 1 1 3  19 32 o 49.36713 14.62180  30.21192       15.44524  30.21192       15.44524  ?              ?         49.36713 14.62180  ?        ?         ?              ?        
1 1 1 3  19 33 o 136.7626 4.490686  194.8911       8.675831  205.0856       17.35166  184.6966       17.35166  140.4896 6.175424  133.0355 6.521441  7.454163       8.981373 
1 1 1 3  19 34 o 120.7871 7.530513  156.0034       18.19178  156.0034       18.19178  ?              ?         120.7871 7.530513  ?        ?         ?              ?        
1 1 1 3  20 0  o 227.2328 3.158178  516.8984       14.34662  516.8984       14.34662  516.8984       14.34662  227.2328 3.158178  227.2328 3.158178  0.000000       0.000000 
1 1 1 3  20 1  o 225.4233 1.495175  508.4165       4.766051  499.7730       9.532103  517.0600       9.532103  223.5061 2.132403  227.3405 2.096438  -3.834351      2.990350 
1 1 1 3  20 2  o 211.0799 1.445451  445.8116       4.313681  433.8561       8.627361  457.7671       8.627361  208.2479 2.071416  213.9119 2.016569  -5.663986      2.890902 
1 1 1 3  20 3  o 108.4569 1.306597  117.6972       2.003357  121.3324       4.006714  114.0621       4.006714  110.1328 1.819038  106.7811 1.876135  3.351677       2.613194 
1 1 1 3  20 4  o 234.3937 1.589014  549.7115       5.266891  557.6766       10.53378  541.7466       10.53378  236.0927 2.230857  232.6946 2.263435  3.398102       3.178028 
1 1 1 3  20 5  o 189.2215 1.425615  358.3263       3.812841  372.0428       7.625682  344.6098       7.625682  192.8460 1.977143  185.5971 2.054365  7.248917       2.851229 
1 1 1 3  20 6  o 188.7066 1.477221  356.2744       3.942090  352.2354       7.884180  360.3135       7.884180  187.6364 2.100920  189.7767 2.077225  -2.140366      2.954442 
1 1 1 3  20 7  o 79.65756 1.492968  63.52581       1.680235  66.75703       3.360470  60.29459       3.360470  81.68575 2.056950  77.62936 2.164432  4.056389       2.985936 
1 1 1 3  20 8  o 236.6947 1.578373  560.6007       5.283047  568.0487       10.56609  553.1528       10.56609  238.2680 2.217271  235.1214 2.246945  3.146652       3.156747 
1 1 1 3  20 9  o 336.9126 2.204262  1136.469       10.50147  1117.550       21.00294  1155.388       21.00294  334.1049 3.143165  339.7202 3.091211  -5.615326      4.408523 
1 1 1 3  20 10 o 74.66542 1.860677  56.28788       1.938733  45.78640       3.877466  66.78934       3.877466  67.63307 2.866545  81.69777 2.373055  -14.06470      3.721354 
1 1 1 3  20 11 o 264.2532 1.716616  698.9294       6.413974  683.3387       12.82795  714.5200       12.82795  261.3032 2.454610  267.2031 2.400412  -5.899902      3.433233 
1 1 1 3  20 12 o 81.65831 1.831144  67.04784       2.100294  58.06504       4.200588  76.03064       4.200588  76.15807 2.757809  87.15855 2.409739  -11.00048      3.662288 
1 1 1 3  20 13 o 132.2860 1.537536  175.1483       2.875787  170.8670       5.751574  179.4297       5.751574  130.6678 2.200839  133.9042 2.147645  -3.236450      3.075072 
1 1 1 3  20 14 o 98.63535 1.812233  97.58289       2.520353  88.89090       5.040706  106.2749       5.040706  94.22923 2.674704  103.0415 2.445960  -8.812241      3.624467 
1 1 1 3  20 15 o 137.1282 1.559624  188.3156       3.021192  178.0726       6.042384  198.5585       6.042384  133.3934 2.264875  140.8630 2.144774  -7.469620      3.119249 
1 1 1 3  20 16 o 25.82256 5.721518  5.557701       2.681914  -0.2908099     5.363828  11.40621       5.363828  18.69045 8.013420  32.95467 8.168730  -14.26422      11.44304 
1 1 1 3  20 17 o 74.95785 2.919781  57.25725       3.021192  71.50694       6.042384  43.00756       6.042384  84.46298 3.576943  65.45271 4.615839  19.01027       5.839562 
1 1 1 3  20 18 o 227.0927 1.650188  516.2845       5.299203  508.1096       10.59841  524.4595       10.59841  225.2927 2.352141  228.8926 2.315149  -3.599838      3.300376 
1 1 1 3  20 19 o 284.0101 1.842730  807.8861       7.399497  787.0933       14.79899  828.6790       14.79899  280.3495 2.639383  287.6707 2.572211  -7.321228      3.685459 
1 1 1 3  20 20 o 170.1579 1.646908  290.0991       3.958246  273.5229       7.916492  306.6752       7.916492  165.2871 2.394770  175.0287 2.261483  -9.741623      3.293817 
1 1 1 3  20 21 o 168.3914 1.892822  284.0244       4.507554  285.4138       9.015107  282.6349       9.015107  168.8040 2.670289  167.9789 2.683405  0.8251038      3.785644 
1 1 1 3  20 22 o 197.0181 1.839570  389.0714       5.121486  406.8431       10.24297  371.2996       10.24297  201.5283 2.541323  192.5080 2.660402  9.020340       3.679139 
1 1 1 3  20 23 o 83.38423 2.687148  69.85900       3.166597  72.83173       6.333194  66.88628       6.333194  85.16677 3.718113  81.60168 3.880553  3.565086       5.374297 
1 1 1 3  20 24 o 104.8197 2.572167  110.3624       3.812841  109.5707       7.625682  111.1540       7.625682  104.4421 3.650675  105.1973 3.624465  -0.7552338     5.144335 
1 1 1 3  20 25 o 82.10214 3.705623  68.17876       4.297524  64.39825       8.595049  71.95930       8.595049  79.79981 5.385382  84.40447 5.091584  -4.604660      7.411245 
1 1 1 3  20 26 f 69.53294 4.455120  49.48616       4.345993  42.42594       8.691985  56.54638       8.691985  64.45605 6.742568  74.60983 5.824961  -10.15377      8.910240 
1 1 1 3  20 27 o 44.56938 6.865287  21.43915       4.313681  26.91607       8.627361  15.96223       8.627361  50.92543 8.470583  38.21333 10.80638  12.71210       13.73057 
1 1 1 3  20 28 o 85.31077 3.879574  74.59275       4.636803  63.07344       9.273605  86.11205       9.273605  78.55939 5.902290  92.06214 5.036601  -13.50275      7.759148 
1 1 1 3  20 29 o 111.7749 3.536343  127.7948       5.541545  108.7629       11.08309  146.8267       11.08309  103.2614 5.366519  120.2884 4.606882  -17.02698      7.072686 
1 1 1 3  20 30 o 31.14270 12.42370  7.561058       11.63240  7.561058       11.63240  ?              ?         31.14270 12.42370  ?        ?         ?              ?        
1 1 1 3  20 31 o 25.82505 11.85798  -6.333194      14.05581  -6.333194      14.05581  ?              ?         25.82505 11.85798  ?        ?         ?              ?        
1 1 1 3  20 32 o 115.6750 4.545508  140.1219       7.367185  161.1733       14.73437  119.0705       14.73437  124.7743 5.904407  106.5756 6.912638  18.19876       9.091017 
1 1 1 3  20 33 o 94.89172 8.342658  97.51826       15.83298  97.51826       15.83298  ?              ?         94.89172 8.342658  ?        ?         ?              ?        
1 1 1 3  20 34 o 26.79500 12.77793  -12.73101      18.83802  -12.73101      18.83802  ?              ?         26.79500 12.77793  ?        ?         ?              ?        
1 1 1 3  21 0  o 189.1229 2.846145  358.0839       10.75997  358.0839       10.75997  358.0839       10.75997  189.1229 2.846145  189.1229 2.846145  0.000000       0.000000 
1 1 1 3  21 1  o 55.50908 1.893775  30.84201       1.486362  31.53672       2.972723  30.14730       2.972723  56.13485 2.647842  54.88332 2.708222  1.251530       3.787549 
1 1 1 3  21 2  o 152.0840 1.283867  232.2117       2.746538  259.8871       5.493076  204.5363       5.493076  161.1828 1.703990  142.9853 1.920853  18.19745       2.567734 
1 1 1 3  21 3  o 47.77879 2.843705  23.11939       1.890265  27.88544       3.780529  18.35334       3.780529  52.76641 3.582325  42.79117 4.417417  9.975243       5.687409 
1 1 1 3  21 4  o 203.4606 1.462810  414.7273       4.200588  384.4184       8.401175  445.0361       8.401175  196.0122 2.143023  210.9089 1.991660  -14.89668      2.925621 
1 1 1 3  21 5  o 211.1780 1.592297  446.5710       4.749896  471.3706       9.499791  421.7713       9.499791  217.0498 2.188390  205.3063 2.313565  11.74347       3.184593 
1 1 1 3  21 6  o 47.91151 2.775632  23.31326       1.841796  28.72556       3.683592  17.90097       3.683592  53.55973 3.438771  42.26328 4.357911  11.29645       5.551264 
1 1 1 3  21 7  o 125.7905 1.394539  158.6853       2.471884  143.1754       4.943769  174.1951       4.943769  119.6255 2.066352  131.9554 1.873272  -12.32990      2.789079 
1 1 1 3  21 8  o 224.8839 1.554606  506.0739       4.943769  498.6098       9.887537  513.5381       9.887537  223.2243 2.214709  226.5434 2.182261  -3.319122      3.109212 
1 1 1 3  21 9  o 248.0600 1.659058  616.0970       5.816198  589.9564       11.63240  642.2375       11.63240  242.7910 2.395558  253.3290 2.295907  -10.53801      3.318115 
1 1 1 3  21 10 o 213.6390 1.583534  456.8947       4.782208  441.1263       9.564416  472.6631       9.564416  209.9486 2.277800  217.3294 2.200442  -7.380844      3.167067 
1 1 1 3  21 11 o 15.60855 4.678497  0.8078054E-01  1.793328  0.3554344      3.586656  -0.1938733     3.586656  15.90668 6.674145  15.31043 6.558133  0.5962563      9.356994 
1 1 1 3  21 12 o 77.41557 2.068887  60.06841       2.261855  56.38481       4.523710  63.75200       4.523710  75.03647 3.014341  79.79468 2.834594  -4.758209      4.137774 
1 1 1 3  21 13 o 46.39415 3.242596  21.66534       2.116450  24.20185       4.232900  19.12883       4.232900  49.12780 4.308050  43.66050 4.847517  5.467304       6.485192 
1 1 1 3  21 14 o 96.31136 1.945357  92.86530       2.649601  92.08981       5.299203  93.64079       5.299203  95.90877 2.762627  96.71396 2.739627  -0.8051910     3.890715 
1 1 1 3  21 15 o 218.9144 1.560850  479.7556       4.830676  465.5867       9.661352  493.9245       9.661352  215.6782 2.239761  222.1505 2.174506  -6.472351      3.121699 
1 1 1 3  21 16 o 146.1648 1.571015  213.8422       3.247378  215.0701       6.494755  212.6144       6.494755  146.5848 2.215357  145.7448 2.228127  0.8400574      3.142030 
1 1 1 3  21 17 o 268.0967 1.768479  719.6899       6.704784  711.4180       13.40957  727.9619       13.40957  266.5540 2.515357  269.6394 2.486574  -3.085419      3.536958 
1 1 1 3  21 18 f 37.01122 5.551873  14.26584       2.875787  10.95384       5.751574  17.57784       5.751574  32.29885 8.705571  41.72358 6.892475  -9.424725      11.10375 
1 1 1 3  21 19 o 145.8602 1.926811  213.0990       3.974402  210.8049       7.948804  215.3932       7.948804  145.0737 2.739574  146.6466 2.710191  -1.572845      3.853622 
1 1 1 3  21 20 o 215.0042 1.605999  463.0987       4.879144  441.2556       9.758288  484.9417       9.758288  209.9245 2.324237  220.0839 2.216947  -10.15936      3.211998 
1 1 1 3  21 21 f 191.0345 1.608714  365.4673       4.345993  369.1671       8.691985  361.7675       8.691985  192.0028 2.263505  190.0661 2.286569  1.936676       3.217429 
1 1 1 3  21 22 o 73.44914 3.251952  54.47839       3.360470  60.81159       6.720941  48.14520       6.720941  77.76042 4.321569  69.13786 4.860536  8.622559       6.503904 
1 1 1 3  21 23 o 99.53793 3.113094  99.81243       4.378305  104.6593       8.756610  94.96559       8.756610  101.9726 4.293610  97.10326 4.508917  4.869339       6.226188 
1 1 1 3  21 24 o 157.6912 2.275250  249.7088       5.073017  244.0218       10.14603  255.3958       10.14603  155.8880 3.254271  159.4944 3.180687  -3.606384      4.550500 
1 1 1 3  21 25 o 50.72935 5.529739  27.12610       3.796685  32.89383       7.593370  21.35837       7.593370  56.75727 6.689338  44.70144 8.807090  12.05583       11.05948 
1 1 1 3  21 26 o 36.30505 6.973176  14.29816       3.732061  10.98615       7.464121  17.61016       7.464121  32.33917 10.27988  40.27094 9.424688  -7.931767      13.94635 
1 1 1 3  21 27 o 28.86527 11.74203  4.846832       10.66303  4.846832       10.66303  ?              ?         28.86527 11.74203  ?        ?         ?              ?        
1 1 1 3  21 28 o 154.0325 2.931123  240.1605       6.381662  231.2908       12.76332  249.0302       12.76332  151.1534 4.221979  156.9117 4.067040  -5.758331      5.862246 
1 1 1 3  21 29 o 52.21404 12.13321  31.53672       12.44020  31.53672       12.44020  ?              ?         52.21404 12.13321  ?        ?         ?              ?        
1 1 1 3  21 30 o 78.92872 8.433327  66.24004       13.31263  66.24004       13.31263  ?              ?         78.92872 8.433327  ?        ?         ?              ?        
1 1 1 3  21 31 o 25.41870 11.75050  -6.947125      14.08813  -6.947125      14.08813  ?              ?         25.41870 11.75050  ?        ?         ?              ?        
1 1 1 3  21 32 o 47.54254 14.93600  29.72724       15.80067  29.72724       15.80067  ?              ?         47.54254 14.93600  ?        ?         ?              ?        
1 1 1 3  21 33 o 27.30703 12.83149  -9.079732      18.09484  -9.079732      18.09484  ?              ?         27.30703 12.83149  ?        ?         ?              ?        
1 1 1 3  22 0  o 106.9310 2.693174  114.6114       5.751574  114.6114       5.751574  114.6114       5.751574  106.9310 2.693174  106.9310 2.693174  0.000000       0.000000 
1 1 1 3  22 1  o 150.8398 1.181625  227.6234       2.520353  223.6651       5.040706  231.5816       5.040706  149.5277 1.685542  152.1518 1.656472  -2.624130      2.363251 
1 1 1 3  22 2  o 204.0501 1.438859  416.5852       4.152120  416.4075       8.304239  416.7629       8.304239  204.0065 2.035288  204.0936 2.034419  -0.8709717E-01 2.877717 
1 1 1 3  22 3  o 150.6972 1.463356  227.2518       3.118129  232.1633       6.236257  222.3403       6.236257  152.3268 2.046999  149.0676 2.091754  3.259155       2.926712 
1 1 1 3  22 4  o 101.8451 1.660136  103.8030       2.391104  103.6899       4.782208  103.9161       4.782208  101.7896 2.349066  101.9006 2.346506  -0.1110458     3.320271 
1 1 1 3  22 5  o 81.73112 1.918427  66.95091       2.213387  62.29795       4.426773  71.60387       4.426773  78.88461 2.805853  84.57762 2.616988  -5.693008      3.836853 
1 1 1 3  22 6  o 136.8142 1.512030  187.3624       2.924255  180.9484       5.848510  193.7764       5.848510  134.4701 2.174651  139.1582 2.101389  -4.688080      3.024060 
1 1 1 3  22 7  o 135.6675 1.484779  184.4058       2.843475  171.4809       5.686950  197.3307       5.686950  130.9041 2.172182  140.4309 2.024821  -9.526886      2.969558 
1 1 1 3  22 8  o 130.6940 1.398618  170.9155       2.584977  169.3806       5.169954  172.4503       5.169954  130.1068 1.986811  131.2812 1.969039  -1.174362      2.797237 
1 1 1 3  22 9  o 215.5238 1.590535  464.9405       4.846832  476.1851       9.693664  453.6958       9.693664  218.1325 2.221967  212.9152 2.276415  5.217346       3.181069 
1 1 1 3  22 10 o 196.7120 1.513754  387.8758       4.200588  356.2098       8.401175  419.5418       8.401175  188.6632 2.226501  204.7608 2.051461  -16.09763      3.027507 
1 1 1 3  22 11 o 91.06709 1.921783  83.09087       2.471884  78.26019       4.943769  87.92153       4.943769  88.41483 2.795780  93.71936 2.637539  -5.304535      3.843566 
1 1 1 3  22 12 o 139.3172 1.591415  194.2933       3.134285  200.4650       6.268569  188.1217       6.268569  141.5321 2.214539  137.1022 2.286093  4.429916       3.182830 
1 1 1 3  22 13 o 35.57956 4.558018  13.05413       2.229543  11.05078       4.459085  15.05749       4.459085  32.46999 7.063518  38.68913 5.762711  -6.219143      9.116036 
1 1 1 3  22 14 o 87.15474 2.047976  76.80613       2.488041  91.70206       4.976081  61.91020       4.976081  95.70042 2.599822  78.60905 3.165081  17.09136       4.095951 
1 1 1 3  22 15 o 63.00560 2.846705  39.82481       2.536509  39.87327       5.073017  39.77633       5.073017  63.04406 4.023390  62.96713 4.028306  0.7693100E-01  5.693410 
1 1 1 3  22 16 o 58.83802 3.081748  35.73731       2.455728  24.00798       4.911457  47.46664       4.911457  48.87054 5.024966  68.80550 3.569088  -19.93496      6.163495 
1 1 1 3  22 17 o 82.07642 2.675287  67.61331       3.101973  71.21613       6.203945  64.01050       6.203945  84.27121 3.680940  79.88164 3.883211  4.389572       5.350574 
1 1 1 3  22 18 o 185.7224 1.777782  345.4337       4.669115  349.5535       9.338230  341.3140       9.338230  186.8315 2.499105  184.6132 2.529134  2.218277       3.555565 
1 1 1 3  22 19 o 112.5585 2.299755  127.2617       3.651280  116.7117       7.302560  137.8116       7.302560  107.8721 3.384825  117.2449 3.114233  -9.372856      4.599509 
1 1 1 3  22 20 o 56.78084 3.834414  32.57071       3.069660  35.47881       6.139321  29.66261       6.139321  59.34165 5.172860  54.22002 5.661489  5.121624       7.668829 
1 1 1 3  22 21 o 23.91598 6.998477  1.793328       3.877466  2.714226       7.754931  0.8724298      7.754931  24.63683 10.01642  23.19513 9.776808  1.441706       13.99695 
1 1 1 3  22 22 o 136.2112 2.164340  186.2153       4.168275  181.6916       8.336551  190.7390       8.336551  134.5506 3.097924  137.8717 3.023300  -3.321091      4.328681 
1 1 1 3  22 23 o 105.8610 2.991370  112.9312       4.475242  108.0844       8.950483  117.7780       8.950483  103.5718 4.320909  108.1502 4.137986  -4.578476      5.982740 
1 1 1 3  22 24 o 31.38697 6.751454  4.556022       4.556022  21.87537       9.112044  -12.76332      9.112044  44.78985 10.36854  17.98410 8.649962  26.80575       13.50291 
1 1 1 3  22 25 o 83.94617 3.846499  71.68464       4.556022  77.19388       9.112044  66.17542       9.112044  87.22758 5.223145  80.66476 5.648096  6.562820       7.692998 
1 1 1 3  22 26 o 72.38083 5.759835  55.25388       5.767730  42.58750       11.53546  67.92027       11.53546  63.63100 9.064340  81.13065 7.109187  -17.49965      11.51967 
1 1 1 3  22 27 o 21.73733 9.869267  -4.168275      9.305918  -4.168275      9.305918  ?              ?         21.73733 9.869267  ?        ?         ?              ?        
1 1 1 3  22 28 o 69.41171 5.530342  50.60093       5.428452  51.18254       10.85690  50.01931       10.85690  69.83067 7.773735  68.99274 7.868148  0.8379288      11.06068 
1 1 1 3  22 29 o 70.29518 5.276045  52.70123       5.089174  66.69241       10.17835  38.71003       10.17835  80.24692 6.341893  60.34344 8.433682  19.90348       10.55209 
1 1 1 3  22 30 o 21.96210 10.54621  -15.25136      13.40957  -15.25136      13.40957  ?              ?         21.96210 10.54621  ?        ?         ?              ?        
1 1 1 3  22 31 o 31.57742 13.32793  6.753253       14.44356  6.753253       14.44356  ?              ?         31.57742 13.32793  ?        ?         ?              ?        
1 1 1 3  22 32 o 76.82914 10.55637  67.85564       16.22073  67.85564       16.22073  ?              ?         76.82914 10.55637  ?        ?         ?              ?        
1 1 1 3  22 33 o 30.18320 13.55519  3.554343       17.06085  3.554343       17.06085  ?              ?         30.18320 13.55519  ?        ?         ?              ?        
1 1 1 3  23 0  o 23.82514 10.90064  8.336551       5.622325  8.336551       5.622325  8.336551       5.622325  23.82514 10.90064  23.82514 10.90064  0.000000       0.000000 
1 1 1 3  23 1  o 212.3967 1.452248  451.4178       4.362149  453.4050       8.724298  449.4306       8.724298  212.8645 2.049260  211.9289 2.058307  0.9356079      2.904496 
1 1 1 3  23 2  f 29.54280 3.749918  9.758288       1.664079  19.06421       3.328158  0.4523710      3.328158  43.61377 3.815490  15.47184 6.456746  28.14192       7.499835 
1 1 1 3  23 3  o 58.25930 2.716504  34.10555       2.229543  30.66429       4.459085  37.54679       4.459085  55.30590 4.031292  61.21269 3.642289  -5.906788      5.433009 
1 1 1 3  23 4  o 174.0179 1.587581  303.7510       3.893622  332.7188       7.787243  274.7831       7.787243  182.3411 2.135350  165.6946 2.349878  16.64650       3.175161 
1 1 1 3  23 5  o 269.6620 1.864080  727.9780       7.108687  722.3072       14.21737  733.6488       14.21737  268.6105 2.646466  270.7134 2.625908  -2.102936      3.728160 
1 1 1 3  23 6  o 48.59007 3.277562  23.84641       2.229543  27.72388       4.459085  19.96895       4.459085  52.58004 4.240283  44.60008 4.998966  7.979961       6.555125 
1 1 1 3  23 7  o 155.7870 1.600794  243.1009       3.522031  257.6899       7.044063  228.5120       7.044063  160.4693 2.194831  151.1047 2.330855  9.364670       3.201589 
1 1 1 3  23 8  o 91.64981 1.607998  84.06022       2.084138  83.55938       4.168275  84.56107       4.168275  91.37658 2.280823  91.92305 2.267264  -0.5464706     3.215997 
1 1 1 3  23 9  o 69.95798 1.830461  49.01763       1.809484  46.72346       3.618968  51.31179       3.618968  68.31831 2.648608  71.59766 2.527295  -3.279343      3.660921 
1 1 1 3  23 10 o 243.9082 1.545645  595.4009       5.331515  594.4155       10.66303  596.3865       10.66303  243.7061 2.187682  244.1102 2.184061  -0.4040527     3.091290 
1 1 1 3  23 11 o 202.0108 1.538503  408.4910       4.394461  417.6677       8.788922  399.3144       8.788922  204.2821 2.151173  199.7395 2.200097  4.542664       3.077007 
1 1 1 3  23 12 o 46.74427 3.523918  21.97231       2.326479  23.26479       4.652959  20.67982       4.652959  48.12678 4.834064  45.36176 5.128725  2.765022       7.047836 
1 1 1 3  23 13 o 43.89352 4.906716  20.01742       2.908099  24.62191       5.816198  15.41293       5.816198  49.44930 5.880972  38.33775 7.856056  11.11155       9.813432 
1 1 1 3  23 14 o 120.7631 1.732618  146.0997       2.956567  152.9983       5.913135  139.2010       5.913135  123.6194 2.391669  117.9069 2.507545  5.712563       3.465236 
1 1 1 3  23 15 o 157.5711 1.798132  248.6263       4.006714  251.6798       8.013429  245.5728       8.013429  158.5400 2.527258  156.6021 2.558531  1.937866       3.596264 
1 1 1 3  23 16 o 97.58844 2.502380  95.72493       3.441251  86.43517       6.882501  105.0147       6.882501  92.82878 3.707095  102.3481 3.362300  -9.519325      5.004759 
1 1 1 3  23 17 o 145.9437 1.899928  213.7938       3.909778  232.7126       7.819556  194.8749       7.819556  152.4252 2.565047  139.4621 2.803470  12.96309       3.799856 
1 1 1 3  23 18 o 166.2536 1.697674  276.8834       3.990559  283.9597       7.981117  269.8070       7.981117  168.3818 2.369946  164.1255 2.431407  4.256363       3.395348 
1 1 1 3  23 19 o 114.7457 2.031092  131.9954       3.295846  130.7675       6.591691  133.2233       6.591691  114.2107 2.885760  115.2807 2.858974  -1.070068      4.062184 
1 1 1 3  23 20 o 123.6098 2.476159  153.7577       4.313681  139.1041       8.627361  168.4113       8.627361  117.6825 3.665526  129.5372 3.330071  -11.85472      4.952318 
1 1 1 3  23 21 o 52.33304 5.268088  28.69325       3.715904  35.25262       7.431809  22.13387       7.431809  58.92301 6.306372  45.74306 8.440419  13.17995       10.53618 
1 1 1 3  23 22 o 92.64449 3.442415  86.74214       4.507554  83.33320       9.015107  90.15108       9.015107  90.80470 4.964009  94.48428 4.770692  -3.679588      6.884830 
1 1 1 3  23 23 o 56.10897 5.721341  32.52224       4.539866  32.40915       9.079732  32.63534       9.079732  56.00819 8.105718  56.20975 8.076653  -0.2015572     11.44268 
1 1 1 3  23 24 o 44.64088 7.705583  22.05309       4.846832  25.23584       9.693664  18.87033       9.693664  47.98790 10.39330  41.29387 11.37907  6.694035       15.41117 
1 1 1 3  23 25 o 40.36408 11.02079  18.12715       9.144357  18.12715       9.144357  ?              ?         40.36408 11.02079  ?        ?         ?              ?        
1 1 1 3  23 26 o 65.18446 7.856914  44.33236       10.24297  44.33236       10.24297  ?              ?         65.18446 7.856914  ?        ?         ?              ?        
1 1 1 3  23 27 o 76.90775 5.422009  62.03945       5.896979  61.45783       11.79396  62.62107       11.79396  76.52962 7.705486  77.28587 7.630086  -0.7562561     10.84402 
1 1 1 3  23 28 o 29.10472 11.82185  5.783886       10.79228  5.783886       10.79228  ?              ?         29.10472 11.82185  ?        ?         ?              ?        
1 1 1 3  23 29 o 28.38182 11.88653  4.362149       11.34159  4.362149       11.34159  ?              ?         28.38182 11.88653  ?        ?         ?              ?        
1 1 1 3  23 30 o 29.26653 12.27294  5.396140       12.11708  5.396140       12.11708  ?              ?         29.26653 12.27294  ?        ?         ?              ?        
1 1 1 3  23 31 o 26.53968 11.79175  0.3231221      12.60176  0.3231221      12.60176  ?              ?         26.53968 11.79175  ?        ?         ?              ?        
1 1 1 3  23 32 o 35.25138 14.02865  15.31599       14.79899  15.31599       14.79899  ?              ?         35.25138 14.02865  ?        ?         ?              ?        
1 1 1 3  24 0  o 57.29636 5.685112  33.86320       6.397818  33.86320       6.397818  33.86320       6.397818  57.29636 5.685112  57.29636 5.685112  0.000000       0.000000 
1 1 1 3  24 1  o 280.3104 1.773383  786.6085       7.027907  764.3454       14.05581  808.8716       14.05581  276.3392 2.543217  284.2815 2.472165  -7.942322      3.546767 
1 1 1 3  24 2  o 201.7237 1.557795  407.2793       4.442930  396.5678       8.885859  417.9908       8.885859  199.0687 2.231857  204.3787 2.173871  -5.309982      3.115590 
1 1 1 3  24 3  o 141.9652 1.457710  202.5168       2.908099  228.7382       5.816198  176.2954       5.816198  151.2003 1.923342  132.7301 2.190988  18.47028       2.915419 
1 1 1 3  24 4  o 279.6035 1.789785  782.5857       7.076375  769.2246       14.15275  795.9467       14.15275  277.2141 2.552674  281.9927 2.509417  -4.778595      3.579570 
1 1 1 3  24 5  o 70.47066 2.440150  50.31011       2.391104  60.84390       4.782208  39.77633       4.782208  77.94454 3.067699  62.99679 3.795596  14.94775       4.880300 
1 1 1 3  24 6  o 47.20923 3.406747  22.45699       2.261855  25.17121       4.523710  19.74276       4.523710  50.08390 4.516132  44.33455 5.101789  5.749355       6.813494 
1 1 1 3  24 7  o 198.3941 1.600806  393.9667       4.491398  394.8552       8.982796  393.0781       8.982796  198.6180 2.261324  198.1701 2.266435  0.4478912      3.201612 
1 1 1 3  24 8  o 190.6684 1.510082  363.8840       4.071339  357.0823       8.142678  370.6857       8.142678  188.8848 2.155462  192.4521 2.115508  -3.567307      3.020164 
1 1 1 3  24 9  o 151.2923 1.374605  229.0936       2.940411  223.3743       5.880823  234.8129       5.880823  149.4021 1.968119  153.1824 1.919549  -3.780289      2.749211 
1 1 1 3  24 10 o 116.3840 1.610794  135.6467       2.649601  130.1536       5.299203  141.1397       5.299203  114.0241 2.323720  118.7439 2.231358  -4.719788      3.221588 
1 1 1 3  24 11 o 23.91230 5.611173  5.169954       2.326479  7.981117       4.652959  2.358792       4.652959  27.74434 7.965249  20.08025 7.905433  7.664097       11.22235 
1 1 1 3  24 12 o 161.1015 1.519728  260.0325       3.457407  276.1725       6.914814  243.8926       6.914814  166.1107 2.081387  156.0922 2.214977  10.01851       3.039456 
1 1 1 3  24 13 o 60.50294 3.154978  36.77130       2.698070  35.38188       5.396140  38.16072       5.396140  59.35472 4.545671  61.65118 4.376348  -2.296459      6.309956 
1 1 1 3  24 14 o 91.38299 2.286622  83.97945       2.940411  93.60849       5.880823  74.35041       5.880823  96.65150 3.042283  86.11448 3.414538  10.53702       4.573243 
1 1 1 3  24 15 o 135.7846 1.869092  184.7774       3.586656  192.7747       7.173312  176.7801       7.173312  138.7294 2.585361  132.8397 2.699988  5.889679       3.738185 
1 1 1 3  24 16 o 108.2434 2.332644  117.5195       3.570500  119.2644       7.140999  115.7747       7.140999  109.0494 3.274203  107.4375 3.323328  1.611977       4.665289 
1 1 1 3  24 17 f 65.76543 3.529332  43.58917       3.279690  45.65716       6.559380  41.52119       6.559380  67.33766 4.870513  64.19318 5.109093  3.144478       7.058663 
1 1 1 3  24 18 o 62.22893 3.561315  39.16240       3.118129  43.68612       6.236257  34.63869       6.236257  65.86366 4.734217  58.59419 5.321566  7.269470       7.122631 
1 1 1 3  24 19 o 41.43525 6.985165  18.51490       4.055182  21.35837       8.110365  15.67142       8.110365  44.69350 9.373203  38.17699 10.35921  6.516502       13.97033 
1 1 1 3  24 20 o 106.6069 2.840634  114.4014       4.281368  117.6488       8.562737  111.1540       8.562737  108.1300 3.959466  105.0838 4.074241  3.046120       5.681268 
1 1 1 3  24 21 o 132.7358 2.074203  176.8932       3.893622  177.2002       7.787243  176.5862       7.787243  132.8514 2.930809  132.6201 2.935920  0.2312622      4.148406 
1 1 1 3  24 22 o 28.74841 7.605807  7.011751       4.168275  6.559380       8.336551  7.464121       8.336551  28.32539 10.72164  29.17144 10.79072  -0.8460503     15.21161 
1 1 1 3  24 23 o 37.46281 7.571823  14.87977       4.604490  23.49098       9.208981  6.268569       9.208981  46.22493 10.23289  28.70069 11.16324  17.52424       15.14365 
1 1 1 3  24 24 o 25.25679 10.62979  1.906421       9.144357  1.906421       9.144357  ?              ?         25.25679 10.62979  ?        ?         ?              ?        
1 1 1 3  24 25 o 97.72626 3.871082  97.58289       5.347671  100.8787       10.69534  94.28703       10.69534  99.41252 5.379273  96.03999 5.568172  3.372528       7.742164 
1 1 1 3  24 26 o 90.82533 4.509943  86.09589       5.703105  69.27738       11.40621  102.9144       11.40621  81.56661 6.991961  100.0840 5.698317  -18.51743      9.019886 
1 1 1 3  24 27 o 40.95635 12.26334  19.58120       10.82459  19.58120       10.82459  ?              ?         40.95635 12.26334  ?        ?         ?              ?        
1 1 1 3  24 28 o 79.00285 6.993911  65.49686       11.05078  65.49686       11.05078  ?              ?         79.00285 6.993911  ?        ?         ?              ?        
1 1 1 3  24 29 o 18.85589 9.232848  -19.16114      11.72933  -19.16114      11.72933  ?              ?         18.85589 9.232848  ?        ?         ?              ?        
1 1 1 3  24 30 o 24.32312 11.32809  -6.591691      13.40957  -6.591691      13.40957  ?              ?         24.32312 11.32809  ?        ?         ?              ?        
1 1 1 3  24 31 o 50.29760 13.45046  34.05708       13.79731  34.05708       13.79731  ?              ?         50.29760 13.45046  ?        ?         ?              ?        
1 1 1 3  25 0  o 109.4050 3.032436  120.0722       6.624004  120.0722       6.624004  120.0722       6.624004  109.4050 3.032436  109.4050 3.032436  0.000000       0.000000 
1 1 1 3  25 1  o 100.0196 1.553525  100.1356       2.197231  101.7512       4.394461  98.51994       4.394461  100.8272 2.179204  99.21191 2.214684  1.615288       3.107049 
1 1 1 3  25 2  o 147.6780 1.547186  218.2851       3.231221  216.9119       6.462442  219.6584       6.462442  147.2130 2.194929  148.1429 2.181152  -0.9299011     3.094372 
1 1 1 3  25 3  o 87.30360 2.067991  76.35376       2.552665  74.44734       5.105330  78.26019       5.105330  86.21178 2.960924  88.39544 2.887779  -2.183662      4.135981 
1 1 1 3  25 4  o 148.5345 1.499866  220.8217       3.150441  218.1721       6.300881  223.4713       6.300881  147.6426 2.133829  149.4264 2.108356  -1.783844      2.999732 
1 1 1 3  25 5  o 156.8953 1.675874  246.5422       3.715904  257.1406       7.431809  235.9438       7.431809  160.2729 2.318486  153.5178 2.420504  6.755081       3.351749 
1 1 1 3  25 6  o 150.6524 1.684381  227.3003       3.586656  218.5598       7.173312  236.0407       7.173312  147.7515 2.427491  153.5533 2.335773  -5.801727      3.368761 
1 1 1 3  25 7  o 88.20387 2.115618  78.05016       2.633445  72.21780       5.266891  83.88251       5.266891  84.89770 3.101904  91.51006 2.877766  -6.612358      4.231235 
1 1 1 3  25 8  f 164.6084 1.555414  271.3256       3.618968  261.1796       7.237936  281.4717       7.237936  161.5266 2.240479  167.6903 2.158126  -6.163742      3.110828 
1 1 1 3  25 9  o 227.3812 1.618637  517.7547       5.202266  498.4805       10.40453  537.0290       10.40453  223.1429 2.331361  231.6195 2.246040  -8.476624      3.237273 
1 1 1 3  25 10 o 117.4070 1.732117  138.0216       2.875787  139.8796       5.751574  136.1637       5.751574  118.1983 2.433019  116.6158 2.466036  1.582481       3.464234 
1 1 1 3  25 11 o 124.6165 1.650784  155.5187       2.908099  150.4780       5.816198  160.5594       5.816198  122.5940 2.372138  126.6390 2.296370  -4.044975      3.301568 
1 1 1 3  25 12 o 161.6228 1.478007  261.5674       3.376626  252.1645       6.753253  270.9702       6.753253  158.7139 2.127492  164.5317 2.052265  -5.817780      2.956013 
1 1 1 3  25 13 o 121.4113 1.761755  147.7637       3.021192  139.2656       6.042384  156.2619       6.042384  117.9116 2.562251  124.9111 2.418674  -6.999443      3.523509 
1 1 1 3  25 14 o 162.0364 1.600858  262.9729       3.667436  270.0332       7.334872  255.9127       7.334872  164.2150 2.233315  159.8578 2.294187  4.357178       3.201717 
1 1 1 3  25 15 o 79.96107 2.830938  64.26899       3.198909  67.11247       6.397818  61.42552       6.397818  81.73911 3.913560  78.18304 4.091564  3.556076       5.661877 
1 1 1 3  25 16 o 77.90759 3.269994  61.10239       3.602812  61.16702       7.205624  61.03777       7.205624  77.94907 4.622007  77.86612 4.626931  0.8295441E-01  6.539988 
1 1 1 3  25 17 o 112.6205 2.263524  127.3586       3.602812  132.5770       7.205624  122.1402       7.205624  114.9373 3.134590  110.3036 3.266268  4.633629       4.527047 
1 1 1 3  25 18 o 131.5129 2.146931  173.6458       3.990559  180.6576       7.981117  166.6341       7.981117  134.1787 2.974063  128.8471 3.097127  5.331604       4.293862 
1 1 1 3  25 19 o 28.01671 7.329137  5.089174       4.200588  -1.680235      8.401175  11.85858       8.401175  22.21195 9.776460  33.82148 10.92180  -11.60952      14.65827 
1 1 1 3  25 20 o 51.26217 5.944236  27.80466       4.152120  32.76458       8.304239  22.84473       8.304239  56.47773 7.351782  46.04661 9.342755  10.43113       11.88847 
1 1 1 3  25 21 o 88.06079 3.452568  78.56715       4.297524  75.70752       8.595049  81.42678       8.595049  86.43713 4.971850  89.68446 4.791827  -3.247337      6.905136 
1 1 1 3  25 22 o 56.07172 6.938049  34.89719       5.186110  22.00462       10.37222  47.78976       10.37222  44.25282 11.58417  67.89063 7.638919  -23.63781      13.87610 
1 1 1 3  25 23 o 19.96216 9.319302  -7.464121      9.144357  -7.464121      9.144357  ?              ?         19.96216 9.319302  ?        ?         ?              ?        
1 1 1 3  25 24 o 50.70394 10.39486  28.62862       10.17835  28.62862       10.17835  ?              ?         50.70394 10.39486  ?        ?         ?              ?        
1 1 1 3  25 25 o 61.29121 7.855155  39.55015       9.629039  39.55015       9.629039  ?              ?         61.29121 7.855155  ?        ?         ?              ?        
1 1 1 3  25 26 o 20.46266 9.788610  -12.66639      11.27696  -12.66639      11.27696  ?              ?         20.46266 9.788610  ?        ?         ?              ?        
1 1 1 3  25 27 o 92.00498 6.356732  88.11541       11.69702  88.11541       11.69702  ?              ?         92.00498 6.356732  ?        ?         ?              ?        
1 1 1 3  25 28 o 47.30310 12.53567  27.49769       12.05246  27.49769       12.05246  ?              ?         47.30310 12.53567  ?        ?         ?              ?        
1 1 1 3  25 29 o 48.06200 12.90321  29.27486       12.66639  29.27486       12.66639  ?              ?         48.06200 12.90321  ?        ?         ?              ?        
1 1 1 3  25 30 o 21.07597 10.32656  -20.48594      14.73437  -20.48594      14.73437  ?              ?         21.07597 10.32656  ?        ?         ?              ?        
1 1 1 3  26 0  o 147.9111 2.962742  219.2384       8.756610  219.2384       8.756610  219.2384       8.756610  147.9111 2.962742  147.9111 2.962742  0.000000       0.000000 
1 1 1 3  26 1  o 51.09752 3.070527  26.25368       2.213387  24.13722       4.426773  28.37012       4.426773  49.02652 4.514672  53.16851 4.162965  -4.141991      6.141054 
1 1 1 3  26 2  o 53.15530 3.188569  28.41859       2.391104  30.69660       4.782208  26.14058       4.782208  55.29809 4.324026  51.01252 4.687289  4.285572       6.377137 
1 1 1 3  26 3  f 187.7509 1.755276  353.3340       4.652959  376.6635       9.305918  330.0046       9.305918  193.9638 2.398880  181.5381 2.563076  12.42572       3.510553 
1 1 1 3  26 4  o 25.97526 5.301449  6.720941       2.197231  3.198909       4.394461  10.24297       4.394461  20.72175 7.800552  31.22877 7.181423  -10.50702      10.60290 
1 1 1 3  26 5  o 288.9605 1.854639  836.2885       7.577214  815.2695       15.15443  857.3076       15.15443  285.3235 2.655658  292.5975 2.589638  -7.274048      3.709278 
1 1 1 3  26 6  o 145.0350 1.608902  210.7564       3.295846  198.5262       6.591691  222.9866       6.591691  140.8188 2.340488  149.2513 2.208252  -8.432571      3.217804 
1 1 1 3  26 7  o 71.33470 2.884027  51.08561       2.908099  49.27613       5.816198  52.89509       5.816198  70.06639 4.150491  72.60300 4.005481  -2.536613      5.768055 
1 1 1 3  26 8  o 188.7768 1.544611  356.9692       4.119807  339.1813       8.239614  374.7571       8.239614  184.0654 2.238230  193.4881 2.129230  -9.422714      3.089222 
1 1 1 3  26 9  o 96.33153 2.137934  93.09149       2.908099  87.14604       5.816198  99.03693       5.816198  93.24561 3.118752  99.41746 2.925139  -6.171852      4.275869 
1 1 1 3  26 10 o 145.9810 1.572974  213.3737       3.247378  213.4545       6.494755  213.2929       6.494755  146.0086 2.224100  145.9533 2.224943  0.5532837E-01  3.145948 
1 1 1 3  26 11 o 105.3513 1.994213  111.5902       2.956567  98.87537       5.913135  124.3051       5.913135  99.31678 2.976907  111.3858 2.654349  -12.06902      3.988426 
1 1 1 3  26 12 o 136.9891 1.644985  188.1056       3.182753  199.1079       6.365506  177.1032       6.365506  141.0049 2.257194  132.9733 2.393528  8.031540       3.289970 
1 1 1 3  26 13 o 109.3030 1.860646  119.7329       2.875787  117.5518       5.751574  121.9140       5.751574  108.3053 2.655259  110.3008 2.607223  -1.995438      3.721292 
1 1 1 3  26 14 o 176.7472 1.512551  312.8630       3.780529  309.0017       7.561058  316.7243       7.561058  175.6549 2.152248  177.8395 2.125809  -2.184647      3.025101 
1 1 1 3  26 15 o 45.89537 4.979907  21.45531       3.231221  20.84138       6.462442  22.06924       6.462442  45.22653 7.144526  46.56421 6.939281  -1.337677      9.959813 
1 1 1 3  26 16 o 76.01351 2.754471  58.17814       2.956567  61.84558       5.913135  54.51071       5.913135  78.42587 3.769888  73.60115 4.017013  4.824722       5.508942 
1 1 1 3  26 17 o 56.93699 4.359407  33.94398       3.344314  22.32774       6.688628  45.56022       6.688628  46.73603 7.155752  67.13795 4.981257  -20.40192      8.718814 
1 1 1 3  26 18 o 138.9961 2.410780  194.4388       4.733739  204.8271       9.467479  184.0504       9.467479  142.7330 3.316499  135.2592 3.499755  7.473862       4.821560 
1 1 1 3  26 19 o 98.77808 3.275824  98.72996       4.572178  94.06085       9.144357  103.3991       9.144357  96.41465 4.742203  101.1415 4.520576  -4.726868      6.551648 
1 1 1 3  26 20 o 78.34691 3.749735  62.45951       4.152120  59.97147       8.304239  64.94755       8.304239  76.75908 5.409288  79.93475 5.194387  -3.175667      7.499470 
1 1 1 3  26 21 o 124.2221 3.040190  156.2942       5.331515  166.8603       10.66303  145.7281       10.66303  128.4750 4.149848  119.9692 4.444072  8.505814       6.080379 
1 1 1 3  26 22 o 136.5671 2.694877  188.4771       5.202266  195.1335       10.40453  181.8208       10.40453  139.0041 3.742527  134.1301 3.878523  4.874023       5.389754 
1 1 1 3  26 23 o 33.75486 11.96496  11.89089       10.14603  11.89089       10.14603  ?              ?         33.75486 11.96496  ?        ?         ?              ?        
1 1 1 3  26 24 o 57.52486 9.212022  35.54344       10.59841  35.54344       10.59841  ?              ?         57.52486 9.212022  ?        ?         ?              ?        
1 1 1 3  26 25 f 79.69860 5.160136  67.53252       5.703105  82.04071       11.40621  53.02435       11.40621  88.80051 6.422379  70.59669 8.078431  18.20381       10.32027 
1 1 1 3  26 26 o 28.55283 11.98340  4.459085       11.56777  4.459085       11.56777  ?              ?         28.55283 11.98340  ?        ?         ?              ?        
1 1 1 3  26 27 o 93.91587 6.519840  92.70374       12.24633  92.70374       12.24633  ?              ?         93.91587 6.519840  ?        ?         ?              ?        
1 1 1 3  26 28 o 69.48195 8.998616  53.54134       12.50483  53.54134       12.50483  ?              ?         69.48195 8.998616  ?        ?         ?              ?        
1 1 1 3  26 29 o 46.77622 13.22645  29.21024       12.92488  29.21024       12.92488  ?              ?         46.77622 13.22645  ?        ?         ?              ?        
1 1 1 3  27 0  o 44.56021 10.12374  22.84473       7.851868  22.84473       7.851868  22.84473       7.851868  44.56021 10.12374  44.56021 10.12374  0.000000       0.000000 
1 1 1 3  27 1  o 79.05676 2.579007  62.79879       2.875787  57.54805       5.751574  68.04952       5.751574  75.73589 3.797125  82.37762 3.490981  -6.641731      5.158014 
1 1 1 3  27 2  o 114.9650 2.171265  132.6578       3.522031  143.0139       7.044063  122.3017       7.044063  119.4690 2.948071  110.4610 3.188485  9.008018       4.342529 
1 1 1 3  27 3  o 143.1256 1.724085  205.1341       3.489719  204.7625       6.979438  205.5057       6.979438  142.9958 2.440435  143.2554 2.436013  -0.2596283     3.448171 
1 1 1 3  27 4  o 110.2465 2.147287  121.8978       3.344314  128.3764       6.688628  115.4192       6.688628  113.1847 2.954740  107.3083 3.116549  5.876465       4.294574 
1 1 1 3  27 5  o 56.71275 3.327011  32.61918       2.633445  38.64541       5.266891  26.59295       5.266891  62.02569 4.245733  51.39982 5.123452  10.62587       6.654022 
1 1 1 3  27 6  o 67.01913 3.065326  45.77025       2.843475  56.51406       5.686950  35.02644       5.686950  75.03461 3.789551  59.00365 4.819150  16.03096       6.130653 
1 1 1 3  27 7  o 115.2383 2.002671  133.0940       3.263534  135.0004       6.527067  131.1876       6.527067  116.0655 2.811804  114.4112 2.852461  1.654335       4.005343 
1 1 1 3  27 8  o 56.17366 4.054128  31.87600       3.215065  34.02476       6.430130  29.72724       6.430130  58.08626 5.534984  54.26105 5.925181  3.825211       8.108256 
1 1 1 3  27 9  o 138.3164 1.786230  191.8214       3.489719  202.7914       6.979438  180.8515       6.979438  142.2820 2.452678  134.3509 2.597467  7.931091       3.572459 
1 1 1 3  27 10 o 154.1165 1.793973  237.9956       3.909778  241.1138       7.819556  234.8775       7.819556  155.1281 2.520354  153.1049 2.553660  2.023239       3.587947 
1 1 1 3  27 11 o 66.33617 3.046639  44.57470       2.827319  52.05498       5.654637  37.09442       5.654637  71.97433 3.928232  60.69802 4.658009  11.27632       6.093279 
1 1 1 3  27 12 f 134.2823 1.752573  180.7061       3.328158  181.7885       6.656316  179.6236       6.656316  134.6853 2.471062  133.8792 2.485940  0.8061066      3.505146 
1 1 1 3  27 13 o 82.69406 2.880056  68.92195       3.360470  74.25347       6.720941  63.59044       6.720941  85.91769 3.911267  79.47042 4.228580  6.447273       5.760112 
1 1 1 3  27 14 o 179.9807 1.511092  324.5762       3.845154  315.8519       7.690307  333.3005       7.690307  177.5570 2.165588  182.4044 2.108038  -4.847351      3.022183 
1 1 1 3  27 15 o 80.47687 2.955049  65.30298       3.360470  62.29795       6.720941  68.30801       6.720941  78.60985 4.274872  82.34389 4.081019  -3.734047      5.910097 
1 1 1 3  27 16 o 90.43387 2.541518  82.62233       3.231221  72.34704       6.462442  92.89761       6.462442  84.75276 3.812526  96.11497 3.361829  -11.36221      5.083036 
1 1 1 3  27 17 o 26.51208 6.851973  5.509233       3.522031  9.693664       7.044063  1.324801       7.044063  30.67671 10.00584  22.34744 9.363834  8.329269       13.70395 
1 1 1 3  27 18 o 73.21635 3.877455  54.76920       3.990559  47.95132       7.981117  61.58708       7.981117  68.56037 5.820503  77.87233 5.124488  -9.311958      7.754911 
1 1 1 3  27 19 o 37.30893 6.650955  15.15443       3.812841  6.624004       7.625682  23.68485       7.625682  27.62093 10.29975  46.99693 8.417592  -19.37600      13.30191 
1 1 1 3  27 20 o 33.59257 11.07339  12.02014       8.627361  12.02014       8.627361  ?              ?         33.59257 11.07339  ?        ?         ?              ?        
1 1 1 3  27 21 o 56.08484 6.502052  35.68884       4.717583  19.16114       9.435166  52.21654       9.435166  41.10506 11.18203  71.06463 6.638441  -29.95957      13.00410 
1 1 1 3  27 22 o 47.46824 10.39356  25.39740       9.596727  25.39740       9.596727  ?              ?         47.46824 10.39356  ?        ?         ?              ?        
1 1 1 3  27 23 o 18.52469 8.950513  -13.92656      10.04910  -13.92656      10.04910  ?              ?         18.52469 8.950513  ?        ?         ?              ?        
1 1 1 3  27 24 o 77.04899 7.590640  62.81494       11.69702  62.81494       11.69702  ?              ?         77.04899 7.590640  ?        ?         ?              ?        
1 1 1 3  27 25 o 61.47894 9.565591  41.74738       11.76165  41.74738       11.76165  ?              ?         61.47894 9.565591  ?        ?         ?              ?        
1 1 1 3  27 26 o 26.94349 11.88691  1.001679       12.50483  1.001679       12.50483  ?              ?         26.94349 11.88691  ?        ?         ?              ?        
1 1 1 3  27 27 o 31.54784 12.69248  9.758288       12.27864  9.758288       12.27864  ?              ?         31.54784 12.69248  ?        ?         ?              ?        
1 1 1 3  27 28 f 62.07388 10.17664  44.68779       12.63408  44.68779       12.63408  ?              ?         62.07388 10.17664  ?        ?         ?              ?        
1 1 1 3  28 0  o 23.19439 12.95454  7.657995       8.853546  7.657995       8.853546  7.657995       8.853546  23.19439 12.95454  23.19439 12.95454  0.000000       0.000000 
1 1 1 3  28 1  o 51.82132 4.236727  27.14226       3.101973  28.49937       6.203945  25.78515       6.203945  53.13073 5.838378  50.51190 6.141073  2.618828       8.473454 
1 1 1 3  28 2  o 107.9934 2.073693  116.9217       3.166597  119.2321       6.333194  114.6114       6.333194  109.0631 2.903455  106.9237 2.961547  2.139320       4.147387 
1 1 1 3  28 3  o 80.55040 2.925390  65.67458       3.295846  76.80613       6.591691  54.54301       6.591691  87.46009 3.768400  73.64072 4.475575  13.81937       5.850779 
1 1 1 3  28 4  o 82.89043 2.720537  69.09967       3.182753  74.12422       6.365506  64.07513       6.365506  85.92126 3.704267  79.85959 3.985436  6.061676       5.441075 
1 1 1 3  28 5  o 14.52967 4.870226  -6.430130      2.681914  -5.299203      5.363828  -7.561058      5.363828  15.10647 7.076874  13.95288 6.692852  1.153589       9.740453 
1 1 1 3  28 6  o 64.71358 3.040035  42.15128       2.778851  39.77633       5.557701  44.52623       5.557701  62.87861 4.419389  66.54855 4.175674  -3.669937      6.080070 
1 1 1 3  28 7  o 119.3059 1.915532  142.6907       3.231221  139.1687       6.462442  146.2128       6.462442  117.8299 2.742277  120.7820 2.675252  -2.952103      3.831065 
1 1 1 3  28 8  o 57.24682 3.575163  33.07156       2.891943  34.63869       5.783886  31.50441       5.783886  58.61558 4.933745  55.87806 5.175454  2.737514       7.150326 
1 1 1 3  28 9  o 120.9788 1.822712  146.7298       3.118129  149.2501       6.236257  144.2094       6.236257  122.0205 2.555415  119.9372 2.599802  2.083298       3.645424 
1 1 1 3  28 10 f 63.61710 3.981750  41.05267       3.570500  37.25598       7.140999  44.84935       7.140999  60.63309 5.888699  66.60111 5.361021  -5.968025      7.963499 
1 1 1 3  28 11 o 157.7191 1.805984  250.2742       4.006714  220.5632       8.013429  279.9853       8.013429  148.3001 2.701762  167.1381 2.397249  -18.83800      3.611969 
1 1 1 3  28 12 o 105.7190 2.317639  112.4465       3.457407  103.8515       6.914814  121.0416       6.914814  101.6540 3.401153  109.7841 3.149280  -8.130089      4.635278 
1 1 1 3  28 13 o 89.47788 2.797561  80.68359       3.538188  83.68863       7.076375  77.67856       7.076375  91.15709 3.881418  87.79868 4.029887  3.358414       5.595122 
1 1 1 3  28 14 o 192.1179 1.671280  370.2010       4.539866  361.5737       9.079732  378.8284       9.079732  189.8725 2.391007  194.3632 2.335764  -4.490677      3.342561 
1 1 1 3  28 15 o 74.76258 3.571717  57.38649       3.699748  70.44063       7.399497  44.33236       7.399497  83.49297 4.431209  66.03219 5.602947  17.46078       7.143433 
1 1 1 3  28 16 o 128.2233 2.209864  165.4062       4.006714  162.2719       8.013429  168.5405       8.013429  127.0011 3.154865  129.4455 3.095290  -2.444389      4.419728 
1 1 1 3  28 17 o 70.17641 4.259612  50.68171       4.184432  42.55518       8.368864  58.80823       8.368864  64.38634 6.498942  75.96648 5.508261  -11.58014      8.519224 
1 1 1 3  28 18 o 46.07891 6.361490  23.97566       4.071339  37.06211       8.142678  10.88922       8.142678  59.93546 6.792872  32.22235 10.75784  27.71310       12.72298 
1 1 1 3  28 19 o 21.15194 6.357520  -3.942090      3.845154  6.107008       7.690307  -13.99119      7.690307  26.99786 10.27463  15.30603 7.490279  11.69182       12.71504 
1 1 1 3  28 20 o 42.94758 10.55618  20.90600       9.015107  20.90600       9.015107  ?              ?         42.94758 10.55618  ?        ?         ?              ?        
1 1 1 3  28 21 o 56.84275 7.588797  33.96014       8.627361  33.96014       8.627361  ?              ?         56.84275 7.588797  ?        ?         ?              ?        
1 1 1 3  28 22 o 124.9176 3.682245  160.3655       6.494755  150.2195       12.98951  170.5116       12.98951  120.8565 5.373938  128.9787 5.035524  -8.122185      7.364490 
1 1 1 3  28 23 f 27.28665 11.20063  4.749896       9.790600  4.749896       9.790600  ?              ?         27.28665 11.20063  ?        ?         ?              ?        
1 1 1 3  28 24 o 24.43596 11.10282  -3.198909      11.82627  -3.198909      11.82627  ?              ?         24.43596 11.10282  ?        ?         ?              ?        
1 1 1 3  28 25 o 27.14045 12.05393  0.6462443      13.15107  0.6462443      13.15107  ?              ?         27.14045 12.05393  ?        ?         ?              ?        
1 1 1 3  28 26 o 32.20063 13.01345  11.11540       12.98951  11.11540       12.98951  ?              ?         32.20063 13.01345  ?        ?         ?              ?        
1 1 1 3  29 0  o 32.66077 14.81322  15.99454       10.37222  15.99454       10.37222  15.99454       10.37222  32.66077 14.81322  32.66077 14.81322  0.000000       0.000000 
1 1 1 3  29 1  o 61.72091 4.236735  39.77633       3.522031  26.07595       7.044063  53.47672       7.044063  50.62226 6.957476  72.81956 4.836656  -22.19731      8.473471 
1 1 1 3  29 2  o 149.0282 1.893831  222.7119       3.990559  217.4612       7.981117  227.9627       7.981117  147.2665 2.709752  150.7899 2.646437  -3.523315      3.787663 
1 1 1 3  29 3  o 50.66881 4.451351  26.09211       3.182753  28.04700       6.365506  24.13722       6.365506  52.59789 6.051104  48.73972 6.530101  3.858173       8.902701 
1 1 1 3  29 4  o 91.30628 2.627871  83.81788       3.392782  85.46581       6.785565  82.16996       6.785565  92.20869 3.679460  90.40387 3.752918  1.804825       5.255742 
1 1 1 3  29 5  o 69.66182 3.022305  48.92069       2.972723  45.75409       5.945447  52.08729       5.945447  67.38898 4.411290  71.93465 4.132534  -4.545677      6.044611 
1 1 1 3  29 6  o 31.75176 6.295795  10.69534       2.940411  10.69534       5.880823  10.69534       5.880823  31.75176 8.903599  31.75176 8.903599  0.000000       12.59159 
1 1 1 3  29 7  o 62.83807 3.392082  40.06715       2.988880  34.12170       5.977760  46.01259       5.977760  58.10730 5.143725  67.56884 4.423459  -9.461536      6.784165 
1 1 1 3  29 8  o 147.2265 1.995166  217.5582       4.152120  209.7709       8.304239  225.3454       8.304239  144.5819 2.871812  149.8712 2.770459  -5.289307      3.990332 
1 1 1 3  29 9  o 89.70743 2.971813  81.20060       3.764373  86.37054       7.528745  76.03064       7.528745  92.58900 4.065681  86.82587 4.335543  5.763130       5.943627 
1 1 1 3  29 10 o 80.50703 3.093569  65.41608       3.522031  64.78599       7.044063  66.04617       7.044063  80.11571 4.396181  80.89836 4.353650  -0.7826538     6.187138 
1 1 1 3  29 11 o 73.42865 3.690433  55.14079       3.780529  44.88166       7.561058  65.39992       7.561058  66.44287 5.689894  80.41443 4.701307  -13.97156      7.380865 
1 1 1 3  29 12 o 86.06947 3.362531  75.02896       4.087495  70.63451       8.174990  79.42342       8.174990  83.51662 4.894229  88.62233 4.612263  -5.105705      6.725062 
1 1 1 3  29 13 o 18.54459 5.765921  -3.667436      3.182753  2.520353       6.365506  -9.855226      6.365506  22.40503 9.087123  14.68415 7.099830  7.720878       11.53184 
1 1 1 3  29 14 o 54.80153 5.160942  33.49160       3.489719  16.89929       6.979438  50.08393       6.979438  39.37848 9.046914  70.22459 4.969369  -30.84611      10.32188 
1 1 1 3  29 15 o 110.4574 2.726927  123.3680       4.249056  113.3836       8.498112  133.3525       8.498112  105.9378 4.010896  114.9770 3.695569  -9.039215      5.453854 
1 1 1 3  29 16 o 94.83601 2.736093  91.16891       3.651280  101.5573       7.302560  80.78053       7.302560  100.3130 3.639886  89.35899 4.086081  10.95403       5.472187 
1 1 1 3  29 17 o 72.34674 4.572822  54.51071       4.604490  65.30298       9.208981  43.71843       9.208981  79.80546 5.769644  64.88802 7.096057  14.91744       9.145644 
1 1 1 3  29 18 o 55.68974 6.103712  35.05875       4.345993  50.95636       8.691985  19.16114       8.691985  70.25635 6.185908  41.12313 10.52406  29.13322       12.20742 
1 1 1 3  29 19 o 160.1505 2.198405  259.3055       4.959925  285.3168       9.919850  233.2942       9.919850  168.2714 2.947575  152.0296 3.262474  16.24181       4.396810 
1 1 1 3  29 20 o 37.32702 11.29062  16.02686       9.144357  16.02686       9.144357  ?              ?         37.32702 11.29062  ?        ?         ?              ?        
1 1 1 3  29 21 o 76.92613 4.698135  61.86173       5.105330  58.61435       10.21066  65.10911       10.21066  74.81542 6.823901  79.03684 6.459431  -4.221420      9.396270 
1 1 1 3  29 22 o 44.19364 11.11550  23.13554       9.822913  23.13554       9.822913  ?              ?         44.19364 11.11550  ?        ?         ?              ?        
1 1 1 3  29 23 o 68.32578 7.921309  50.43937       10.82459  50.43937       10.82459  ?              ?         68.32578 7.921309  ?        ?         ?              ?        
1 1 1 3  29 24 o 45.89028 12.53470  26.62527       11.82627  26.62527       11.82627  ?              ?         45.89028 12.53470  ?        ?         ?              ?        
1 1 1 3  29 25 o 23.17022 11.08835  -11.85858      14.50818  -11.85858      14.50818  ?              ?         23.17022 11.08835  ?        ?         ?              ?        
1 1 1 3  30 0  o 24.16229 14.08130  7.884180       11.05078  7.884180       11.05078  7.884180       11.05078  24.16229 14.08130  24.16229 14.08130  0.000000       0.000000 
1 1 1 3  30 1  f 32.91338 6.998846  11.37390       3.586656  14.21737       7.173312  8.530425       7.173312  36.29965 9.694413  29.52710 10.09721  6.772547       13.99769 
1 1 1 3  30 2  o 24.58079 6.543073  2.940411       3.457407  9.338230       6.914814  -3.457407      6.914814  30.29761 9.913615  18.86397 8.542098  11.43365       13.08615 
1 1 1 3  30 3  o 66.86736 3.897579  45.73794       3.635124  37.15905       7.270248  54.31683       7.270248  60.45250 6.013191  73.28222 4.960445  -12.82972      7.795158 
1 1 1 3  30 4  f 71.63544 3.127477  51.81263       3.166597  49.82543       6.333194  53.79984       6.333194  70.24841 4.507713  73.02247 4.336470  -2.774055      6.254954 
1 1 1 3  30 5  o 24.63813 6.498575  3.441251       3.360470  9.273605       6.720941  -2.391104      6.720941  30.07840 9.773643  19.19786 8.567485  10.88054       12.99715 
1 1 1 3  30 6  o 128.9665 2.091646  167.1188       3.812841  173.3873       7.625682  160.8502       7.625682  131.3968 2.901777  126.5362 3.013242  4.860611       4.183292 
1 1 1 3  30 7  o 98.96742 2.499496  99.03693       3.473563  112.5111       6.947125  85.56274       6.947125  105.7748 3.283923  92.16003 3.769056  13.61478       4.998993 
1 1 1 3  30 8  o 101.4862 2.806314  103.9323       4.022871  109.7646       8.045741  98.09988       8.045741  104.3597 3.854813  98.61275 4.079463  5.746941       5.612629 
1 1 1 3  30 9  o 137.1740 2.124352  189.1396       4.119807  183.6949       8.239614  194.5842       8.239614  135.1894 3.047434  139.1585 2.960514  -3.969131      4.248705 
1 1 1 3  30 10 o 90.44277 2.963054  83.25242       3.748217  69.21276       7.496434  97.29208       7.496434  82.68114 4.533340  98.20440 3.816751  -15.52325      5.926107 
1 1 1 3  30 11 o 39.88800 6.372902  17.10932       4.071339  30.50273       8.142678  3.715904       8.142678  54.27411 7.501439  25.50189 10.30456  28.77222       12.74580 
1 1 1 3  30 12 o 84.30002 3.513368  72.75096       4.135963  59.71297       8.271927  85.78893       8.271927  76.56694 5.401762  92.03310 4.493996  -15.46616      7.026737 
1 1 1 3  30 13 o 79.00014 3.516082  63.49351       3.925934  65.98154       7.851868  61.00546       7.851868  80.57485 4.872406  77.42543 5.070600  3.149422       7.032164 
1 1 1 3  30 14 o 81.15903 3.604316  67.11247       4.135963  68.72808       8.271927  65.49686       8.271927  82.15437 5.034381  80.16370 5.159397  1.990669       7.208632 
1 1 1 3  30 15 o 86.13361 3.621504  75.77214       4.410617  77.38776       8.821234  74.15652       8.821234  87.07146 5.065514  85.19576 5.177039  1.875702       7.243008 
1 1 1 3  30 16 o 76.97107 3.716138  60.69849       4.039027  64.46287       8.078053  56.93412       8.078053  79.41639 5.085886  74.52576 5.419639  4.890633       7.432276 
1 1 1 3  30 17 o 23.61054 10.25032  0.2261855      8.982796  0.2261855      8.982796  ?              ?         23.61054 10.25032  ?        ?         ?              ?        
1 1 1 3  30 18 o 42.73212 11.15004  21.19681       9.629039  21.19681       9.629039  ?              ?         42.73212 11.15004  ?        ?         ?              ?        
1 1 1 3  30 19 o 64.20729 7.926162  43.84768       10.17835  43.84768       10.17835  ?              ?         64.20729 7.926162  ?        ?         ?              ?        
1 1 1 3  30 20 o 23.61777 10.68440  -2.778851      10.79228  -2.778851      10.79228  ?              ?         23.61777 10.68440  ?        ?         ?              ?        
1 1 1 3  30 21 o 104.2083 4.088510  113.2381       6.010072  104.3038       12.02014  122.1725       12.02014  99.92154 6.014791  108.4951 5.539488  -8.573532      8.177019 
1 1 1 3  30 22 o 46.16478 10.87531  25.46202       9.887537  25.46202       9.887537  ?              ?         46.16478 10.87531  ?        ?         ?              ?        
1 1 1 3  30 23 o 38.81717 13.03545  19.96895       11.95552  19.96895       11.95552  ?              ?         38.81717 13.03545  ?        ?         ?              ?        
1 1 1 3  31 0  o 88.53720 5.089777  79.71423       8.950483  79.71423       8.950483  79.71423       8.950483  88.53720 5.089777  88.53720 5.089777  0.000000       0.000000 
1 1 1 3  31 1  o 121.2898 2.415515  148.2323       4.135963  158.3622       8.271927  138.1024       8.271927  125.4657 3.296489  117.1139 3.531573  8.351799       4.831029 
1 1 1 3  31 2  o 31.26408 7.311870  8.837390       4.168275  16.22073       8.336551  1.454050       8.336551  38.44547 10.53421  24.08269 10.14319  14.36277       14.62374 
1 1 1 3  31 3  o 54.83727 5.031658  30.98742       3.893622  33.28158       7.787243  28.69325       7.787243  56.92906 6.839427  52.74547 7.381907  4.183590       10.06332 
1 1 1 3  31 4  o 69.66728 3.953482  49.45385       3.893622  47.88670       7.787243  51.02098       7.787243  68.54254 5.680592  70.79202 5.500087  -2.249474      7.906963 
1 1 1 3  31 5  o 67.03426 3.340010  45.85103       3.134285  38.45153       6.268569  53.25053       6.268569  61.51506 5.095150  72.55344 4.319967  -11.03838      6.680020 
1 1 1 3  31 6  o 21.21196 6.418069  0.2100294      3.441251  -1.227864      6.882501  1.647923       6.882501  20.13054 8.854635  22.29338 9.293110  -2.162840      12.83614 
1 1 1 3  31 7  o 47.67015 5.850495  24.02413       3.861310  23.32942       7.722619  24.71884       7.722619  46.57282 8.615200  48.76747 7.917797  -2.194649      11.70099 
1 1 1 3  31 8  o 51.39389 5.708292  27.91775       4.039027  30.79354       8.078053  25.04197       8.078053  54.54601 7.404807  48.24178 8.689488  6.304234       11.41658 
1 1 1 3  31 9  o 125.9433 2.732646  160.3009       4.862988  152.7398       9.725976  167.8620       9.725976  122.9415 3.955530  128.9450 3.771365  -6.003540      5.465292 
1 1 1 3  31 10 o 55.95320 5.144353  32.76458       4.006714  39.19472       8.013429  26.33446       8.013429  61.69919 6.493949  50.20721 7.980357  11.49198       10.28871 
1 1 1 3  31 11 o 25.55083 6.716432  2.278011       3.877466  -7.399497      7.754931  11.95552       7.754931  17.91703 8.414218  33.18464 10.47104  -15.26761      13.43286 
1 1 1 3  31 12 o 84.16028 4.058689  72.71864       4.830676  72.73479       9.661352  72.70248       9.661352  84.16988 5.739198  84.15068 5.740508  0.1920319E-01  8.117377 
1 1 1 3  31 13 o 79.91487 4.353194  66.24004       4.879144  75.73983       9.758288  56.74025       9.758288  85.85857 5.682769  73.97118 6.596007  11.88738       8.706388 
1 1 1 3  31 14 o 26.13074 10.45724  4.717583       8.271927  4.717583       8.271927  ?              ?         26.13074 10.45724  ?        ?         ?              ?        
1 1 1 3  31 15 o 51.86848 8.534613  28.72556       8.853546  28.72556       8.853546  ?              ?         51.86848 8.534613  ?        ?         ?              ?        
1 1 1 3  31 16 f 60.18026 7.570626  38.28997       9.112044  38.28997       9.112044  ?              ?         60.18026 7.570626  ?        ?         ?              ?        
1 1 1 3  31 17 f 78.69736 4.259432  64.28516       4.733739  60.45616       9.467479  68.11415       9.467479  76.26463 6.206992  81.13010 5.834751  -4.865479      8.518865 
1 1 1 3  31 18 o 79.01521 4.308731  65.15758       4.814519  65.88460       9.629039  64.43055       9.629039  79.47527 6.057884  78.55516 6.128840  0.9201050      8.617461 
1 1 1 3  31 19 o 32.79654 11.81013  11.95552       9.919850  11.95552       9.919850  ?              ?         32.79654 11.81013  ?        ?         ?              ?        
1 1 1 3  31 20 o 30.70575 12.37391  8.627361       11.69702  8.627361       11.69702  ?              ?         30.70575 12.37391  ?        ?         ?              ?        
1 1 1 3  31 21 o 37.58549 12.82233  18.38565       11.56777  18.38565       11.56777  ?              ?         37.58549 12.82233  ?        ?         ?              ?        
1 1 1 3  32 0  o 73.84726 8.877564  58.25892       12.79564  58.25892       12.79564  58.25892       12.79564  73.84726 8.877564  73.84726 8.877564  0.000000       0.000000 
1 1 1 3  32 1  o 58.96034 5.129842  36.54512       4.168275  27.43307       8.336551  45.65716       8.336551  51.23308 8.135907  66.68761 6.250450  -15.45453      10.25968 
1 1 1 3  32 2  o 68.82764 4.947730  50.43936       4.572178  68.01721       9.144357  32.86152       9.144357  81.59711 5.603358  56.05817 8.156133  25.53894       9.895459 
1 1 1 3  32 3  o 19.77622 9.195188  -6.753253      8.788922  -6.753253      8.788922  ?              ?         19.77622 9.195188  ?        ?         ?              ?        
1 1 1 3  32 4  o 57.23588 5.614152  36.09275       4.103651  21.26144       8.207302  50.92405       8.207302  43.94362 9.603142  70.52813 5.818460  -26.58451      11.22830 
1 1 1 3  32 5  o 65.36071 4.312847  44.68779       3.861310  32.24759       7.722619  57.12799       7.722619  55.84414 6.914440  74.87728 5.156850  -19.03314      8.625693 
1 1 1 3  32 6  o 41.45702 5.843139  18.83802       3.344314  25.84977       6.688628  11.82627       6.688628  50.02911 6.684737  32.88493 9.585583  17.14418       11.68628 
1 1 1 3  32 7  o 63.49551 5.007508  41.90894       4.491398  44.13849       8.982796  39.67940       8.982796  65.25117 6.883244  61.73983 7.274716  3.511341       10.01502 
1 1 1 3  32 8  o 59.89752 5.577923  38.77465       4.442930  27.95007       8.885859  49.59925       8.885859  50.52667 9.127566  69.26838 6.414080  -18.74171      11.15585 
1 1 1 3  32 9  o 43.93185 9.939684  21.61687       8.530425  21.61687       8.530425  ?              ?         43.93185 9.939684  ?        ?         ?              ?        
1 1 1 3  32 10 o 78.95528 4.506690  64.57597       5.024549  68.53421       10.04910  60.61771       10.04910  81.46191 6.167974  76.44863 6.572452  5.013283       9.013380 
1 1 1 3  32 11 o 69.72719 4.552944  50.81095       4.426773  60.22996       8.853546  41.39195       8.853546  76.48138 5.788041  62.97301 7.029636  13.50837       9.105887 
1 1 1 3  32 12 o 39.26657 11.73607  17.86865       9.919850  17.86865       9.919850  ?              ?         39.26657 11.73607  ?        ?         ?              ?        
1 1 1 3  32 13 o 111.0972 2.984025  125.6622       4.685271  120.4922       9.370542  130.8322       9.370542  108.7704 4.307487  113.4239 4.130761  -4.653542      5.968051 
1 1 1 3  32 14 o 38.70517 10.70745  17.28703       8.562737  17.28703       8.562737  ?              ?         38.70517 10.70745  ?        ?         ?              ?        
1 1 1 3  32 15 o 40.32326 12.36780  19.54889       10.92153  19.54889       10.92153  ?              ?         40.32326 12.36780  ?        ?         ?              ?        
1 1 1 3  32 16 o 67.57198 7.101116  48.40370       9.596727  48.40370       9.596727  ?              ?         67.57198 7.101116  ?        ?         ?              ?        
1 1 1 3  32 17 o 59.68178 8.743745  39.16240       10.43684  39.16240       10.43684  ?              ?         59.68178 8.743745  ?        ?         ?              ?        
1 1 1 3  32 18 o 60.88493 8.703637  40.87495       10.59841  40.87495       10.59841  ?              ?         60.88493 8.703637  ?        ?         ?              ?        
1 1 1 3  32 19 o 27.01142 11.27307  5.493076       10.14603  5.493076       10.14603  ?              ?         27.01142 11.27307  ?        ?         ?              ?        
1 1 1 3  33 0  o 17.62698 12.08504  -5.396140      12.92488  -5.396140      12.92488  -5.396140      12.92488  17.62698 12.08504  17.62698 12.08504  0.000000       0.000000 
1 1 1 3  33 1  o 33.89817 11.76139  12.27864       9.758288  12.27864       9.758288  ?              ?         33.89817 11.76139  ?        ?         ?              ?        
1 1 1 3  33 2  o 92.84999 3.007817  87.64690       3.942090  93.77004       7.884180  81.52372       7.884180  96.14733 4.100051  89.55264 4.401981  6.594688       6.015635 
1 1 1 3  33 3  o 54.88965 9.124477  32.27990       10.01679  32.27990       10.01679  ?              ?         54.88965 9.124477  ?        ?         ?              ?        
1 1 1 3  33 4  o 20.00035 9.272223  -6.139321      8.853546  -6.139321      8.853546  ?              ?         20.00035 9.272223  ?        ?         ?              ?        
1 1 1 3  33 5  o 88.68008 3.901097  80.86132       4.879144  87.56610       9.758288  74.15652       9.758288  92.46040 5.277010  84.89977 5.746947  7.560638       7.802195 
1 1 1 3  33 6  o 62.22918 4.660897  40.39027       4.071339  45.85103       8.142678  34.92950       8.142678  66.61680 6.111580  57.84155 7.038779  8.775246       9.321794 
1 1 1 3  33 7  o 41.60611 9.620566  19.41964       7.851868  19.41964       7.851868  ?              ?         41.60611 9.620566  ?        ?         ?              ?        
1 1 1 3  33 8  o 54.75533 8.173162  31.89215       8.950483  31.89215       8.950483  ?              ?         54.75533 8.173162  ?        ?         ?              ?        
1 1 1 3  33 9  o 87.15173 3.723346  78.05016       4.588334  76.48301       9.176668  79.61730       9.176668  86.25264 5.319645  88.05081 5.211008  -1.798172      7.446692 
1 1 1 3  33 10 o 104.9519 3.723051  113.2382       5.525389  114.9992       11.05078  111.4771       11.05078  105.7909 5.222934  104.1130 5.307109  1.677933       7.446103 
1 1 1 3  33 11 o 21.11365 9.640073  -4.297524      9.144357  -4.297524      9.144357  ?              ?         21.11365 9.640073  ?        ?         ?              ?        
1 1 1 3  33 12 o 94.50935 3.849026  92.39677       5.137642  97.71214       10.27528  87.08142       10.27528  97.32143 5.279045  91.69727 5.602829  5.624153       7.698053 
1 1 1 3  33 13 o 31.45484 12.18720  9.725976       10.95384  9.725976       10.95384  ?              ?         31.45484 12.18720  ?        ?         ?              ?        
1 1 1 3  33 14 o 50.26371 10.38237  29.43643       10.08141  29.43643       10.08141  ?              ?         50.26371 10.38237  ?        ?         ?              ?        
1 1 1 3  33 15 o 32.00299 12.19971  10.92153       10.85690  10.92153       10.85690  ?              ?         32.00299 12.19971  ?        ?         ?              ?        
1 1 1 3  33 16 o 59.70025 9.038723  40.00252       10.79228  40.00252       10.79228  ?              ?         59.70025 9.038723  ?        ?         ?              ?        
1 1 1 3  33 17 o 23.27592 10.84569  -5.493076      12.31095  -5.493076      12.31095  ?              ?         23.27592 10.84569  ?        ?         ?              ?        
1 1 1 3  34 0  o 76.33969 10.32509  64.36593       15.31599  64.36593       15.31599  64.36593       15.31599  76.33969 10.32509  76.33969 10.32509  0.000000       0.000000 
1 1 1 3  34 1  o 21.95586 9.973806  -3.618968      9.532103  -3.618968      9.532103  ?              ?         21.95586 9.973806  ?        ?         ?              ?        
1 1 1 3  34 2  o 20.73698 9.591401  -5.816198      9.402855  -5.816198      9.402855  ?              ?         20.73698 9.591401  ?        ?         ?              ?        
1 1 1 3  34 3  o 100.1691 3.798406  103.2698       5.379983  105.3378       10.75997  101.2019       10.75997  101.2013 5.316119  99.13686 5.426825  2.064484       7.596812 
1 1 1 3  34 4  o 94.54340 4.217855  92.91377       5.606169  104.1423       11.21234  81.68527       11.21234  100.4817 5.579295  88.60513 6.327138  11.87656       8.435710 
1 1 1 3  34 5  o 100.2078 3.514153  103.5929       4.927613  120.4599       9.855226  86.72598       9.855226  108.6238 4.536404  91.79176 5.368251  16.83200       7.028306 
1 1 1 3  34 6  o 25.33012 10.76539  2.294167       9.532103  2.294167       9.532103  ?              ?         25.33012 10.76539  ?        ?         ?              ?        
1 1 1 3  34 7  o 29.79636 11.64655  8.013429       10.04910  8.013429       10.04910  ?              ?         29.79636 11.64655  ?        ?         ?              ?        
1 1 1 3  34 8  o 61.43700 8.362455  40.84264       10.27528  40.84264       10.27528  ?              ?         61.43700 8.362455  ?        ?         ?              ?        
1 1 1 3  34 9  o 57.24575 8.325600  35.47881       9.532103  35.47881       9.532103  ?              ?         57.24575 8.325600  ?        ?         ?              ?        
1 1 1 3  34 10 o 37.82552 12.10687  17.25472       10.33991  17.25472       10.33991  ?              ?         37.82552 12.10687  ?        ?         ?              ?        
1 1 1 3  34 11 o 21.13763 9.896774  -6.947125      10.43684  -6.947125      10.43684  ?              ?         21.13763 9.896774  ?        ?         ?              ?        
1 1 1 3  34 12 o 100.6993 3.917403  107.0342       5.444608  132.8355       10.88922  81.23291       10.88922  113.5104 4.796573  87.88825 6.194921  25.62212       7.834805 
1 1 1 3  34 13 o 33.70324 12.44694  13.47419       11.08309  13.47419       11.08309  ?              ?         33.70324 12.44694  ?        ?         ?              ?        
1 1 1 3  34 14 o 21.70122 10.19868  -7.334872      11.43852  -7.334872      11.43852  ?              ?         21.70122 10.19868  ?        ?         ?              ?        
1 1 1 3  35 0  o 21.94517 14.09505  4.006714       13.60344  4.006714       13.60344  4.006714       13.60344  21.94517 14.09505  21.94517 14.09505  0.000000       0.000000 
1 1 1 3  35 1  o 51.06628 11.56185  31.14897       11.53546  31.14897       11.53546  ?              ?         51.06628 11.56185  ?        ?         ?              ?        
1 1 1 3  35 2  o 39.29420 12.82232  18.90265       11.56777  18.90265       11.56777  ?              ?         39.29420 12.82232  ?        ?         ?              ?        
1 1 1 3  35 3  o 33.77025 12.11862  12.89257       10.43684  12.89257       10.43684  ?              ?         33.77025 12.11862  ?        ?         ?              ?        
1 1 1 3  35 4  o 127.9097 3.164587  167.8781       5.719262  159.8162       11.43852  175.9400       11.43852  124.7583 4.584274  131.0611 4.363813  -6.302811      6.329173 
1 1 1 3  35 5  o 21.24395 10.12592  -10.79228      11.79396  -10.79228      11.79396  ?              ?         21.24395 10.12592  ?        ?         ?              ?        
1 1 1 3  35 6  o 28.10443 11.54310  6.010072       10.40453  6.010072       10.40453  ?              ?         28.10443 11.54310  ?        ?         ?              ?        
1 1 1 3  35 7  o 34.90874 12.36013  14.41125       10.82459  14.41125       10.82459  ?              ?         34.90874 12.36013  ?        ?         ?              ?        
1 1 1 3  35 8  o 41.91243 11.33138  21.45531       9.725976  21.45531       9.725976  ?              ?         41.91243 11.33138  ?        ?         ?              ?        
1 1 1 3  35 9  o 28.08932 12.00936  4.976081       11.98783  4.976081       11.98783  ?              ?         28.08932 12.00936  ?        ?         ?              ?        
1 1 1 3  35 10 o 36.55421 13.26578  17.35166       12.53714  17.35166       12.53714  ?              ?         36.55421 13.26578  ?        ?         ?              ?        
1 1 1 3  35 11 o 66.12386 8.771483  48.95301       11.60008  48.95301       11.60008  ?              ?         66.12386 8.771483  ?        ?         ?              ?        
1 1 1 3  36 1  o 23.87553 11.05534  -4.394461      12.53714  -4.394461      12.53714  ?              ?         23.87553 11.05534  ?        ?         ?              ?        
1 1 1 3  36 2  o 27.07532 11.91460  2.811163       12.47251  2.811163       12.47251  ?              ?         27.07532 11.91460  ?        ?         ?              ?        
1 1 1 3  36 3  f 60.74308 8.697365  41.48888       10.56609  41.48888       10.56609  ?              ?         60.74308 8.697365  ?        ?         ?              ?        
1 1 1 3  36 4  o 28.29006 12.32047  4.265213       13.05413  4.265213       13.05413  ?              ?         28.29006 12.32047  ?        ?         ?              ?        
1 1 1 3  36 5  o 38.16232 13.71743  19.09652       13.37726  19.09652       13.37726  ?              ?         38.16232 13.71743  ?        ?         ?              ?        
1 1 1 4  0  0  o 298.2322 4.270787  890.1369       25.46202  890.1369       25.46202  890.1369       25.46202  298.2322 4.270787  298.2322 4.270787  0.000000       0.000000 
1 1 1 4  0  1  o 109.7106 1.399491  120.4276       3.069660  120.4276       3.069660  120.4276       3.069660  109.7106 1.399491  109.7106 1.399491  0.000000       0.000000 
1 1 1 4  0  2  o 440.0112 4.370349  1937.343       38.45153  1937.343       38.45153  1937.343       38.45153  440.0112 4.370349  440.0112 4.370349  0.000000       0.000000 
1 1 1 4  0  3  o 598.8677 5.806840  3589.402       69.53588  3589.402       69.53588  3589.402       69.53588  598.8677 5.806840  598.8677 5.806840  0.000000       0.000000 
1 1 1 4  0  4  o 328.7911 3.361822  1081.554       22.10155  1081.554       22.10155  1081.554       22.10155  328.7911 3.361822  328.7911 3.361822  0.000000       0.000000 
1 1 1 4  0  5  o 332.3613 3.418100  1105.175       22.71549  1105.175       22.71549  1105.175       22.71549  332.3613 3.418100  332.3613 3.418100  0.000000       0.000000 
1 1 1 4  0  6  o 42.64567 1.519597  18.25640       1.292489  18.25640       1.292489  18.25640       1.292489  42.64567 1.519597  42.64567 1.519597  0.000000       0.000000 
1 1 1 4  0  7  o 345.0916 4.060283  1191.804       28.01469  1191.804       28.01469  1191.804       28.01469  345.0916 4.060283  345.0916 4.060283  0.000000       0.000000 
1 1 1 4  0  8  o 21.83258 2.655080  4.976081       1.130928  4.976081       1.130928  4.976081       1.130928  21.83258 2.655080  21.83258 2.655080  0.000000       0.000000 
1 1 1 4  0  9  o 306.8624 3.222938  942.1918       19.77507  942.1918       19.77507  942.1918       19.77507  306.8624 3.222938  306.8624 3.222938  0.000000       0.000000 
1 1 1 4  0  10 o 374.7686 3.803142  1405.420       28.49937  1405.420       28.49937  1405.420       28.49937  374.7686 3.803142  374.7686 3.803142  0.000000       0.000000 
1 1 1 4  0  11 o 387.6559 3.905971  1503.681       30.27654  1503.681       30.27654  1503.681       30.27654  387.6559 3.905971  387.6559 3.905971  0.000000       0.000000 
1 1 1 4  0  12 o 128.2508 1.890511  164.5984       4.846832  164.5984       4.846832  164.5984       4.846832  128.2508 1.890511  128.2508 1.890511  0.000000       0.000000 
1 1 1 4  0  13 o 291.3131 3.145382  849.0358       18.32102  849.0358       18.32102  849.0358       18.32102  291.3131 3.145382  291.3131 3.145382  0.000000       0.000000 
1 1 1 4  0  14 o 759.7623 7.410199  5777.198       112.5758  5777.198       112.5758  5777.198       112.5758  759.7623 7.410199  759.7623 7.410199  0.000000       0.000000 
1 1 1 4  0  15 o 798.1410 7.661223  6375.943       122.2694  6375.943       122.2694  6375.943       122.2694  798.1410 7.661223  798.1410 7.661223  0.000000       0.000000 
1 1 1 4  0  16 o 193.1382 2.493716  373.2384       9.629039  373.2384       9.629039  373.2384       9.629039  193.1382 2.493716  193.1382 2.493716  0.000000       0.000000 
1 1 1 4  0  17 o 371.6534 3.961209  1382.058       29.43643  1382.058       29.43643  1382.058       29.43643  371.6534 3.961209  371.6534 3.961209  0.000000       0.000000 
1 1 1 4  0  18 o 81.80203 2.295021  67.08015       3.748217  67.08015       3.748217  67.08015       3.748217  81.80203 2.295021  81.80203 2.295021  0.000000       0.000000 
1 1 1 4  0  19 o 239.8776 3.207214  575.8359       15.38061  575.8359       15.38061  575.8359       15.38061  239.8776 3.207214  239.8776 3.207214  0.000000       0.000000 
1 1 1 4  0  20 o 21.35476 8.989560  6.462442       3.845154  6.462442       3.845154  6.462442       3.845154  21.35476 8.989560  21.35476 8.989560  0.000000       0.000000 
1 1 1 4  0  21 o 205.8973 2.990999  424.3240       12.31095  424.3240       12.31095  424.3240       12.31095  205.8973 2.990999  205.8973 2.990999  0.000000       0.000000 
1 1 1 4  0  22 o 137.6927 2.701011  189.8665       7.431809  189.8665       7.431809  189.8665       7.431809  137.6927 2.701011  137.6927 2.701011  -0.000000      0.000000 
1 1 1 4  0  23 o 256.9834 3.421394  661.1401       17.57784  661.1401       17.57784  661.1401       17.57784  256.9834 3.421394  256.9834 3.421394  0.000000       0.000000 
1 1 1 4  0  24 o 82.34817 3.704530  68.27570       6.074697  68.27570       6.074697  68.27570       6.074697  82.34817 3.704530  82.34817 3.704530  0.000000       0.000000 
1 1 1 4  0  25 o 130.6289 3.244842  171.0609       8.465800  171.0609       8.465800  171.0609       8.465800  130.6289 3.244842  130.6289 3.244842  0.000000       0.000000 
1 1 1 4  0  26 o 181.9714 3.260703  331.7172       11.85858  331.7172       11.85858  331.7172       11.85858  181.9714 3.260703  181.9714 3.260703  0.000000       0.000000 
1 1 1 4  0  27 o 110.8207 4.359072  123.5619       9.629039  123.5619       9.629039  123.5619       9.629039  110.8207 4.359072  110.8207 4.359072  0.000000       0.000000 
1 1 1 4  0  28 o 24.07009 11.92211  8.659673       6.850189  8.659673       6.850189  8.659673       6.850189  24.07009 11.92211  24.07009 11.92211  0.000000       0.000000 
1 1 1 4  0  29 o 233.4393 3.725569  546.0764       17.38397  546.0764       17.38397  546.0764       17.38397  233.4393 3.725569  233.4393 3.725569  0.000000       0.000000 
1 1 1 4  0  30 o 38.97393 14.83111  20.90600       10.82459  20.90600       10.82459  20.90600       10.82459  38.97393 14.83111  38.97393 14.83111  0.000000       0.000000 
1 1 1 4  0  31 o 28.07195 14.88521  11.79396       11.11540  11.79396       11.11540  11.79396       11.11540  28.07195 14.88521  28.07195 14.88521  0.000000       0.000000 
1 1 1 4  0  32 o 19.39157 12.89730  -2.067982      12.79564  -2.067982      12.79564  -2.067982      12.79564  19.39157 12.89730  19.39157 12.89730  0.000000       0.000000 
1 1 1 4  0  33 o 35.61325 17.60625  19.64583       14.92824  19.64583       14.92824  19.64583       14.92824  35.61325 17.60625  35.61325 17.60625  0.000000       0.000000 
1 1 1 4  0  34 o 66.61533 12.87817  50.05162       15.34830  50.05162       15.34830  50.05162       15.34830  66.61533 12.87817  66.61533 12.87817  0.000000       0.000000 
1 1 1 4  0  35 o 120.0041 7.781283  147.9899       18.51490  147.9899       18.51490  147.9899       18.51490  120.0041 7.781283  120.0041 7.781283  0.000000       0.000000 
1 1 1 4  0  36 o 36.76666 19.48253  22.45699       19.03189  22.45699       19.03189  22.45699       19.03189  36.76666 19.48253  36.76666 19.48253  0.000000       0.000000 
1 1 1 4  0  37 o 25.08010 16.86819  -3.328158      23.26479  -3.328158      23.26479  -3.328158      23.26479  25.08010 16.86819  25.08010 16.86819  0.000000       0.000000 
1 1 1 4  0  38 o 102.4516 12.07851  115.5162       24.16954  115.5162       24.16954  115.5162       24.16954  102.4516 12.07851  102.4516 12.07851  0.000000       0.000000 
1 1 1 4  1  0  o 240.1619 2.482924  577.0316       11.92321  577.0316       11.92321  577.0316       11.92321  240.1619 2.482924  240.1619 2.482924  0.000000       0.000000 
1 1 1 4  1  1  o 666.0791 3.728796  4441.395       35.12337  4481.349       70.24675  4401.440       70.24675  669.0783 5.249516  663.0798 5.297005  5.998474       7.457592 
1 1 1 4  1  2  o 377.1149 1.884894  1422.836       10.04910  1379.893       20.09820  1465.779       20.09820  371.4213 2.705580  382.8085 2.625098  -11.38727      3.769788 
1 1 1 4  1  3  o 317.7864 1.619834  1010.936       7.270248  951.1100       14.54050  1070.762       14.54050  308.3735 2.357611  327.1994 2.221963  -18.82587      3.239668 
1 1 1 4  1  4  o 351.1920 1.780443  1234.084       8.837390  1283.700       17.67478  1184.469       17.67478  358.2559 2.466782  344.1282 2.568052  14.12772       3.560885 
1 1 1 4  1  5  o 230.0988 1.256274  529.5487       4.087495  539.4201       8.174990  519.6773       8.174990  232.2439 1.760001  227.9538 1.793124  4.290054       2.512548 
1 1 1 4  1  6  o 193.2855 1.091158  375.8072       2.956567  432.9514       5.913135  318.6631       5.913135  208.0678 1.420963  178.5032 1.656311  29.56462       2.182316 
1 1 1 4  1  7  o 409.6477 2.175462  1678.943       12.60176  1650.863       25.20353  1707.022       25.20353  406.2205 3.102198  413.0750 3.050721  -6.854492      4.350923 
1 1 1 4  1  8  o 102.9364 0.7326794 105.9841       1.066303  108.8275       2.132606  103.1406       2.132606  104.3176 1.022170  101.5552 1.049974  2.762360       1.465359 
1 1 1 4  1  9  o 353.2870 1.785220  1248.608       8.918171  1224.924       17.83634  1272.293       17.83634  349.9349 2.548523  356.6391 2.500615  -6.704132      3.570441 
1 1 1 4  1  10 f 411.7824 2.108285  1697.732       12.26249  1600.682       24.52497  1794.782       24.52497  399.9983 3.065634  423.5665 2.895056  -23.56821      4.216570 
1 1 1 4  1  11 o 223.4457 1.269828  501.1786       3.990559  561.7479       7.981117  440.6094       7.981117  236.9992 1.683786  209.8923 1.901242  27.10692       2.539656 
1 1 1 4  1  12 o 168.3195 1.032783  283.5397       2.455728  268.1914       4.911457  298.8880       4.911457  163.7602 1.499588  172.8788 1.420492  -9.118561      2.065566 
1 1 1 4  1  13 o 236.9400 1.321104  561.4570       4.426773  563.9128       8.853546  559.0013       8.853546  237.4582 1.864233  236.4218 1.872405  1.036438       2.642209 
1 1 1 4  1  14 o 382.8393 2.002359  1465.924       10.84075  1479.673       21.68149  1452.176       21.68149  384.6349 2.818451  381.0437 2.845014  3.591278       4.004719 
1 1 1 4  1  15 o 855.1421 4.118701  7317.925       49.80927  7284.789       99.61855  7351.061       99.61855  853.2047 5.837905  857.0795 5.811512  -3.874878      8.237403 
1 1 1 4  1  16 o 625.2659 3.069532  3911.409       27.14226  3935.013       54.28452  3887.806       54.28452  627.1534 4.327850  623.3784 4.354058  3.775024       6.139064 
1 1 1 4  1  17 o 576.9904 2.855288  3330.985       23.29711  3377.240       46.59421  3284.730       46.59421  580.9987 4.009838  572.9820 4.065940  8.016663       5.710576 
1 1 1 4  1  18 o 133.7260 1.042865  178.9127       1.971045  186.0861       3.942090  171.7394       3.942090  136.4081 1.444962  131.0439 1.504111  5.364197       2.085729 
1 1 1 4  1  19 o 339.8420 1.967065  1155.485       9.451323  1124.368       18.90265  1186.601       18.90265  335.2639 2.819070  344.4201 2.744126  -9.156219      3.934131 
1 1 1 4  1  20 o 522.9734 2.879137  2737.474       21.29375  2752.290       42.58750  2722.659       42.58750  524.3898 4.060672  521.5569 4.082728  2.832825       5.758275 
1 1 1 4  1  21 o 216.1167 1.469659  467.2185       4.491398  460.0613       8.982796  474.3756       8.982796  214.4608 2.094274  217.7725 2.062426  -3.311691      2.939317 
1 1 1 4  1  22 o 190.2213 1.428810  362.8824       3.828998  399.4436       7.657995  326.3211       7.657995  199.8315 1.916113  180.6111 2.120024  19.22038       2.857620 
1 1 1 4  1  23 o 225.4905 1.547762  509.2567       4.927613  475.6681       9.855226  542.8452       9.855226  218.0426 2.259931  232.9384 2.115414  -14.89580      3.095523 
1 1 1 4  1  24 o 150.2715 1.483221  226.0078       3.150441  234.4251       6.300881  217.5905       6.300881  153.0722 2.058140  147.4708 2.136315  5.601425       2.966443 
1 1 1 4  1  25 o 70.66368 2.266145  50.03547       2.261855  47.17583       4.523710  52.89509       4.523710  68.64027 3.295230  72.68709 3.111770  -4.046814      4.532290 
1 1 1 4  1  26 o 127.8929 1.662081  163.7421       3.005036  158.5560       6.010072  168.9283       6.010072  125.8654 2.387501  129.9204 2.312983  -4.055031      3.324161 
1 1 1 4  1  27 o 75.27692 2.661380  56.86949       2.827319  61.10240       5.654637  52.63659       5.654637  78.08848 3.620661  72.46537 3.901614  5.623108       5.322760 
1 1 1 4  1  28 o 66.27678 3.374605  44.20311       3.150441  39.67940       6.300881  48.72682       6.300881  62.86404 5.011516  69.68951 4.520681  -6.825478      6.749211 
1 1 1 4  1  29 o 44.99719 5.216330  22.03693       3.037348  11.43852       6.074697  32.63534       6.074697  33.02175 8.967622  56.97263 5.331241  -23.95087      10.43266 
1 1 1 4  1  30 o 110.9523 2.615287  123.4488       4.103651  123.5619       8.207302  123.3357       8.207302  111.0033 3.696875  110.9013 3.700272  0.1019211      5.230573 
1 1 1 4  1  31 o 72.84720 4.250358  53.50903       4.378305  54.41376       8.756610  52.60429       8.756610  73.46818 5.959458  72.22621 6.061934  1.241966       8.500716 
1 1 1 4  1  32 o 34.59708 8.178062  11.51930       4.814519  7.528745       9.629039  15.50986       9.629039  30.75768 11.55311  38.43647 11.57793  -7.678783      16.35612 
1 1 1 4  1  33 o 40.48526 8.197845  17.33550       5.121486  23.42635       10.24297  11.24465       10.24297  46.58077 11.13064  34.38976 12.03858  12.19102       16.39569 
1 1 1 4  1  34 o 75.84995 5.169242  58.77592       5.541545  56.44944       11.08309  61.10240       11.08309  74.31635 7.456697  77.38355 7.161140  -3.067207      10.33848 
1 1 1 4  1  35 o 23.90326 11.10670  -9.596727      12.79564  -9.596727      12.79564  ?              ?         23.90326 11.10670  ?        ?         ?              ?        
1 1 1 4  1  36 o 108.0288 4.807695  120.3307       7.318716  108.9245       14.63743  131.7369       14.63743  102.7495 7.122873  113.3080 6.459134  -10.55850      9.615391 
1 1 1 4  1  37 o 59.62592 13.83135  41.58582       16.18842  41.58582       16.18842  ?              ?         59.62592 13.83135  ?        ?         ?              ?        
1 1 1 4  1  38 o 32.66535 14.24773  2.811163       17.51322  2.811163       17.51322  ?              ?         32.66535 14.24773  ?        ?         ?              ?        
1 1 1 4  1  39 o 110.6563 8.906159  132.0923       19.71045  132.0923       19.71045  ?              ?         110.6563 8.906159  ?        ?         ?              ?        
1 1 1 4  1  40 o 30.25979 14.31089  -12.24633      23.13554  -12.24633      23.13554  ?              ?         30.25979 14.31089  ?        ?         ?              ?        
1 1 1 4  2  0  o 366.9087 3.730464  1346.967       27.36844  1346.967       27.36844  1346.967       27.36844  366.9087 3.730464  366.9087 3.730464  0.000000       0.000000 
1 1 1 4  2  1  o 441.9570 2.211401  1954.695       13.81347  1876.693       27.62694  2032.697       27.62694  433.1325 3.189203  450.7816 3.064338  -17.64911      4.422802 
1 1 1 4  2  2  o 354.1829 1.804145  1259.724       8.982796  1101.200       17.96559  1418.248       17.96559  331.8041 2.707259  376.5617 2.385478  -44.75760      3.608290 
1 1 1 4  2  3  o 76.49747 0.6130137 58.56589       0.6624004 61.84558       1.324801  55.28620       1.324801  78.64112 0.8423079 74.35381 0.8908762 4.287315       1.226027 
1 1 1 4  2  4  o 103.1337 0.7216771 106.5334       1.050147  98.16450       2.100294  114.9022       2.100294  99.07642 1.059936  107.1910 0.9796970 -8.114578      1.443354 
1 1 1 4  2  5  o 354.3091 2.070097  1255.701       10.37222  1268.222       20.74444  1243.180       20.74444  356.0761 2.912923  352.5421 2.942122  3.533936       4.140193 
1 1 1 4  2  6  o 239.1269 1.466191  573.0248       4.943769  623.6257       9.887537  522.4238       9.887537  249.7072 1.979826  228.5465 2.163135  21.16071       2.932382 
1 1 1 4  2  7  o 166.8394 1.080014  279.2422       2.536509  310.1326       5.073017  248.3517       5.073017  176.0970 1.440405  157.5819 1.609645  18.51509       2.160029 
1 1 1 4  2  8  o 274.9552 1.462895  756.2997       5.686950  776.0102       11.37390  736.5892       11.37390  278.5395 2.041703  271.3709 2.095638  7.168610       2.925790 
1 1 1 4  2  9  o 62.43375 0.7512326 39.01700       0.6624004 41.35963       1.324801  36.67436       1.324801  64.30985 1.030014  60.55766 1.093834  3.752193       1.502465 
1 1 1 4  2  10 o 315.5345 1.660856  996.9288       7.399497  1061.812       14.79899  932.0458       14.79899  325.8160 2.271066  305.2531 2.424053  20.56287       3.321713 
1 1 1 4  2  11 o 203.2680 1.174919  413.2893       3.376626  402.6102       6.753253  423.9686       6.753253  200.6411 1.682918  205.8949 1.639976  -5.253754      2.349837 
1 1 1 4  2  12 o 481.0726 2.420626  2315.574       16.46307  2247.121       32.92615  2384.027       32.92615  473.9580 3.473530  488.1873 3.372286  -14.22931      4.841253 
1 1 1 4  2  13 o 236.5749 1.337952  561.1662       4.459085  504.3614       8.918171  617.9711       8.918171  224.5692 1.985618  248.5806 1.793819  -24.01140      2.675904 
1 1 1 4  2  14 o 550.6259 2.723387  3033.745       21.19681  3142.751       42.39362  2924.740       42.39362  560.5242 3.781605  540.7276 3.920053  19.79663       5.446775 
1 1 1 4  2  15 o 140.6996 1.011177  198.5424       2.003357  219.7877       4.006714  177.2971       4.006714  148.2495 1.351342  133.1497 1.504590  15.09976       2.022354 
1 1 1 4  2  16 o 505.1085 2.551366  2552.277       18.22409  2584.848       36.44818  2519.706       36.44818  508.3326 3.585072  501.8844 3.631133  6.448273       5.102732 
1 1 1 4  2  17 o 547.9939 2.726850  3004.406       21.13219  2984.033       42.26438  3024.779       42.26438  546.1351 3.869407  549.8527 3.843245  -3.717651      5.453701 
1 1 1 4  2  18 o 461.4182 2.317466  2129.957       15.12212  2112.896       30.24423  2147.017       30.24423  459.5695 3.290496  463.2670 3.264234  -3.697449      4.634931 
1 1 1 4  2  19 o 486.6861 2.769861  2370.101       19.06421  2380.699       38.12841  2359.503       38.12841  487.7749 3.908402  485.5973 3.925930  2.177673       5.539723 
1 1 1 4  2  20 o 252.1584 1.608383  636.0336       5.735418  641.6559       11.47084  630.4113       11.47084  253.2732 2.264518  251.0435 2.284631  2.229675       3.216766 
1 1 1 4  2  21 f 112.4392 1.304017  126.6801       2.067982  115.9685       4.135963  137.3915       4.135963  107.6760 1.920560  117.2025 1.764452  -9.526489      2.608034 
1 1 1 4  2  22 o 197.3623 1.447097  389.6530       4.039027  389.9115       8.078053  389.3945       8.078053  197.4278 2.045825  197.2969 2.047183  0.1309662      2.894193 
1 1 1 4  2  23 o 125.9823 1.387478  158.7822       2.471884  156.9081       4.943769  160.6563       4.943769  125.2385 1.973741  126.7261 1.950572  -1.487587      2.774957 
1 1 1 4  2  24 o 73.86945 2.150494  54.63995       2.245699  56.38481       4.491398  52.89509       4.491398  75.05048 2.992251  72.68841 3.089487  2.362076       4.300987 
1 1 1 4  2  25 o 119.0466 1.525828  141.8021       2.568821  141.1075       5.137642  142.4969       5.137642  118.7548 2.163129  119.3384 2.152552  -0.5835495     3.051657 
1 1 1 4  2  26 o 162.8011 1.580695  265.4448       3.635124  280.1469       7.270248  250.7428       7.270248  167.3164 2.172605  158.2857 2.296558  9.030701       3.161391 
1 1 1 4  2  27 o 56.74507 3.512553  32.74843       2.762694  40.19639       5.525389  25.30046       5.525389  63.30772 4.363914  50.18242 5.505304  13.12531       7.025106 
1 1 1 4  2  28 o 146.6472 1.768403  215.2801       3.667436  213.8422       7.334872  216.7180       7.334872  146.1569 2.509246  147.1374 2.492524  -0.9804993     3.536805 
1 1 1 4  2  29 o 100.8373 2.639967  101.9612       3.764373  100.3294       7.528745  103.5930       7.528745  100.0282 3.763313  101.6464 3.703401  -1.618217      5.279934 
1 1 1 4  2  30 f 82.30930 3.401189  68.25955       3.942090  61.00546       7.884180  75.51364       7.884180  77.90269 5.060275  86.71590 4.545983  -8.813210      6.802377 
1 1 1 4  2  31 o 99.25963 3.176778  98.98846       4.459085  97.67982       8.918171  100.2971       8.918171  98.60043 4.522379  99.91883 4.462708  -1.318405      6.353556 
1 1 1 4  2  32 o 95.08672 3.270133  90.99120       4.394461  94.83634       8.788922  87.14604       8.788922  97.10863 4.525304  93.06480 4.721937  4.043839       6.540265 
1 1 1 4  2  33 f 141.5864 2.719307  201.4505       5.444608  198.8170       10.88922  204.0839       10.88922  140.6564 3.870857  142.5163 3.820340  -1.859940      5.438615 
1 1 1 4  2  34 o 196.2592 2.410568  387.6658       6.672472  354.9174       13.34494  420.4142       13.34494  187.9160 3.550773  204.6024 3.261190  -16.68631      4.821136 
1 1 1 4  2  35 o 177.6136 2.740110  317.9037       6.882501  315.1087       13.76500  320.6987       13.76500  176.8268 3.892229  178.4004 3.857896  -1.573639      5.480219 
1 1 1 4  2  36 o 65.61475 10.39077  45.98028       13.63575  45.98028       13.63575  ?              ?         65.61475 10.39077  ?        ?         ?              ?        
1 1 1 4  2  37 o 43.09365 15.12971  20.87369       16.18842  20.87369       16.18842  ?              ?         43.09365 15.12971  ?        ?         ?              ?        
1 1 1 4  2  38 o 29.17228 13.31311  -5.686950      17.41628  -5.686950      17.41628  ?              ?         29.17228 13.31311  ?        ?         ?              ?        
1 1 1 4  2  39 o 27.76318 13.08531  -13.11876      19.09652  -13.11876      19.09652  ?              ?         27.76318 13.08531  ?        ?         ?              ?        
1 1 1 4  3  0  o 282.3295 2.942046  797.4655       16.60848  797.4655       16.60848  797.4655       16.60848  282.3295 2.942046  282.3295 2.942046  0.000000       0.000000 
1 1 1 4  3  1  o 97.42284 0.8694791 103.1083       1.050147  47.33739       2.100294  158.8792       2.100294  68.79974 1.526382  126.0459 0.8331463 -57.24620      1.738958 
1 1 1 4  3  2  o 244.9779 1.308836  601.1526       4.523710  648.9262       9.047421  553.3790       9.047421  254.7285 1.775895  235.2273 1.923123  19.50119       2.617671 
1 1 1 4  3  3  o 472.3504 2.343903  2232.047       15.65527  2274.295       31.31054  2189.799       31.31054  476.8225 3.283249  467.8783 3.346013  8.944214       4.687806 
1 1 1 4  3  4  o 206.9932 1.253854  428.7346       3.667436  408.7172       7.334872  448.7520       7.334872  202.1579 1.814145  211.8285 1.731324  -9.670578      2.507709 
1 1 1 4  3  5  o 167.9843 1.061949  282.3926       2.520353  296.8200       5.040706  267.9652       5.040706  172.2785 1.462952  163.6900 1.539711  8.588547       2.123897 
1 1 1 4  3  6  o 305.7756 2.316656  935.4871       10.01679  952.0148       20.03357  918.9593       20.03357  308.4782 3.247162  303.0730 3.305073  5.405182       4.633311 
1 1 1 4  3  7  o 305.4546 1.702684  933.6614       7.351028  897.2779       14.70206  970.0450       14.70206  299.4989 2.454442  311.4102 2.360561  -11.91132      3.405369 
1 1 1 4  3  8  o 391.1474 2.170257  1530.775       12.00399  1555.057       24.00798  1506.492       24.00798  394.2514 3.044754  388.0434 3.093466  6.208038       4.340514 
1 1 1 4  3  9  o 185.7715 1.089283  345.3206       2.859631  329.9077       5.719262  360.7336       5.719262  181.6231 1.574486  189.9198 1.505704  -8.296707      2.178566 
1 1 1 4  3  10 o 207.8739 1.217496  432.8706       3.570500  398.1188       7.140999  467.6223       7.140999  199.5151 1.789589  216.2328 1.651230  -16.71771      2.434992 
1 1 1 4  3  11 o 162.2901 1.011978  264.3301       2.310323  295.6567       4.620646  233.0034       4.620646  171.9416 1.343668  152.6387 1.513590  19.30289       2.023956 
1 1 1 4  3  12 o 278.8015 1.491713  777.4642       5.880823  792.0370       11.76165  762.8914       11.76165  281.4149 2.089734  276.1880 2.129283  5.226959       2.983427 
1 1 1 4  3  13 o 119.4302 0.9756846 142.6423       1.647923  142.1738       3.295846  143.1108       3.295846  119.2341 1.382091  119.6264 1.377558  -0.3922958     1.951369 
1 1 1 4  3  14 o 337.2689 1.809056  1137.761       8.627361  1114.998       17.25472  1160.526       17.25472  333.8942 2.583861  340.6437 2.532665  -6.749481      3.618111 
1 1 1 4  3  15 f 130.1954 0.9743164 170.5762       1.777172  197.3953       3.554343  143.7570       3.554343  140.4949 1.264936  119.8958 1.482264  20.59916       1.948633 
1 1 1 4  3  16 o 252.2544 1.417514  636.3890       5.056861  635.9044       10.11372  636.8737       10.11372  252.1583 2.005431  252.3505 2.003904  -0.1921387     2.835028 
1 1 1 4  3  17 o 314.6382 1.743215  990.3210       7.754931  1014.765       15.50986  965.8766       15.50986  318.5226 2.434656  310.7537 2.495524  7.768982       3.486430 
1 1 1 4  3  18 o 368.6566 1.949227  1359.488       10.16219  1371.234       20.32438  1347.742       20.32438  370.2496 2.744686  367.0636 2.768510  3.186005       3.898455 
1 1 1 4  3  19 o 358.4606 2.110205  1285.590       10.69534  1315.172       21.39068  1256.008       21.39068  362.5868 2.949733  354.3344 3.018432  8.252472       4.220409 
1 1 1 4  3  20 o 420.3328 2.386420  1768.027       14.18506  1746.604       28.37012  1789.450       28.37012  417.7845 3.395306  422.8812 3.354385  -5.096710      4.772840 
1 1 1 4  3  21 o 76.34937 1.602841  58.35586       1.728703  55.15695       3.457407  61.55477       3.457407  74.25446 2.328080  78.44428 2.203734  -4.189827      3.205683 
1 1 1 4  3  22 o 154.5605 1.450915  240.0313       3.150441  208.2522       6.300881  271.8103       6.300881  144.2800 2.183560  164.8410 1.911200  -20.56093      2.901830 
1 1 1 4  3  23 o 208.4288 1.524854  434.8416       4.491398  454.0836       8.982796  415.5997       8.982796  213.0447 2.108195  203.8128 2.203687  9.231903       3.049709 
1 1 1 4  3  24 o 190.2841 1.459708  362.3976       3.925934  348.4872       7.851868  376.3080       7.851868  186.6289 2.103605  193.9392 2.024311  -7.310318      2.919416 
1 1 1 4  3  25 o 141.6557 1.484041  200.7881       2.972723  197.6215       5.945447  203.9547       5.945447  140.5380 2.115245  142.7735 2.082126  -2.235428      2.968082 
1 1 1 4  3  26 o 172.1739 1.513550  296.7392       3.683592  286.1570       7.367185  307.3214       7.367185  169.1007 2.178342  175.2470 2.101943  -6.146271      3.027101 
1 1 1 4  3  27 o 67.92462 2.526496  46.27110       2.423416  43.39531       4.846832  49.14688       4.846832  65.80772 3.682571  70.04152 3.459971  -4.233795      5.052992 
1 1 1 4  3  28 o 40.34418 5.182309  16.89929       2.859631  13.31263       5.719262  20.48594       5.719262  35.58379 8.199369  45.10456 6.340004  -9.520775      10.36462 
1 1 1 4  3  29 o 43.34047 5.830111  19.45195       3.489719  16.93160       6.979438  21.97231       6.979438  40.06083 8.940301  46.62010 7.485439  -6.559273      11.66022 
1 1 1 4  3  30 o 157.3347 1.946607  247.9801       4.329836  255.3958       8.659673  240.5644       8.659673  159.6913 2.711379  154.9780 2.793839  4.713287       3.893213 
1 1 1 4  3  31 o 124.4569 2.627031  155.4702       4.620646  148.8624       9.241293  162.0781       9.241293  121.8022 3.793565  127.1116 3.635110  -5.309341      5.254061 
1 1 1 4  3  32 o 65.96772 5.045469  44.75242       4.604490  55.28620       9.208981  34.21864       9.208981  73.95177 6.226344  57.98367 7.941012  15.96809       10.09094 
1 1 1 4  3  33 o 88.05611 4.008890  78.38943       4.992237  78.74486       9.984474  78.03400       9.984474  88.25793 5.656418  87.85428 5.682406  0.4036484      8.017780 
1 1 1 4  3  34 o 86.90868 4.192180  76.91923       5.121486  86.49980       10.24297  67.33865       10.24297  92.42054 5.541502  81.39682 6.291998  11.02372       8.384359 
1 1 1 4  3  35 o 93.12880 5.049452  89.89259       6.543223  107.9228       13.08645  71.86237       13.08645  102.8091 6.364443  83.44853 7.841028  19.36053       10.09890 
1 1 1 4  3  36 o 50.77734 14.04519  29.98573       14.73437  29.98573       14.73437  ?              ?         50.77734 14.04519  ?        ?         ?              ?        
1 1 1 4  3  37 o 63.56496 12.54493  46.04491       15.38061  46.04491       15.38061  ?              ?         63.56496 12.54493  ?        ?         ?              ?        
1 1 1 4  3  38 o 26.93201 12.85368  -17.64247      19.16114  -17.64247      19.16114  ?              ?         26.93201 12.85368  ?        ?         ?              ?        
1 1 1 4  3  39 o 99.31244 10.21628  108.9891       20.29207  108.9891       20.29207  ?              ?         99.31244 10.21628  ?        ?         ?              ?        
1 1 1 4  3  40 o 33.48034 15.22088  0.7108687      22.29543  0.7108687      22.29543  ?              ?         33.48034 15.22088  ?        ?         ?              ?        
1 1 1 4  4  0  o 288.3188 2.993024  831.6517       17.25472  831.6517       17.25472  831.6517       17.25472  288.3188 2.993024  288.3188 2.993024  0.000000       0.000000 
1 1 1 4  4  1  o 228.5786 1.220428  522.7954       3.942090  546.5288       7.884180  499.0622       7.884180  233.7701 1.686311  223.3871 1.764690  10.38300       2.440855 
1 1 1 4  4  2  o 573.9544 2.791118  3296.136       22.65086  3371.780       45.30172  3220.494       45.30172  580.5440 3.901661  567.3648 3.992292  13.17920       5.582236 
1 1 1 4  4  3  o 375.6027 1.900754  1412.480       10.08141  1501.484       20.16282  1323.476       20.16282  387.4508 2.601985  363.7545 2.771488  23.69629       3.801509 
1 1 1 4  4  4  o 309.5736 1.601626  958.5419       7.011751  967.2662       14.02350  949.8175       14.02350  310.9827 2.254708  308.1645 2.275327  2.818176       3.203252 
1 1 1 4  4  5  o 270.2951 1.570642  731.5485       5.993915  780.1138       11.98783  682.9833       11.98783  279.2789 2.146211  261.3114 2.293783  17.96753       3.141284 
1 1 1 4  4  6  o 297.0124 1.989076  887.2288       8.288082  758.2062       16.57616  1016.251       16.57616  275.2923 3.010649  318.7325 2.600326  -43.44019      3.978153 
1 1 1 4  4  7  o 507.4710 2.924899  2577.900       20.98678  2638.874       41.97356  2516.928       41.97356  513.4786 4.087178  501.4635 4.185107  12.01511       5.849798 
1 1 1 4  4  8  o 325.0057 1.929634  1059.178       8.837390  955.9244       17.67478  1162.432       17.67478  309.1208 2.858879  340.8906 2.592442  -31.76981      3.859267 
1 1 1 4  4  9  o 146.2247 1.009020  214.0038       2.084138  225.9593       4.168275  202.0483       4.168275  150.3127 1.386534  142.1366 1.466292  8.176117       2.018041 
1 1 1 4  4  10 o 136.3901 0.9046336 186.0376       1.744860  187.5078       3.489719  184.5674       3.489719  136.9291 1.274280  135.8512 1.284391  1.077942       1.809267 
1 1 1 4  4  11 o 258.1439 1.480627  668.5558       5.379983  593.9631       10.75997  743.1486       10.75997  243.6960 2.207661  272.5918 1.973641  -28.89580      2.961254 
1 1 1 4  4  12 o 149.3942 1.022351  223.9721       2.148762  250.2581       4.297524  197.6861       4.297524  158.1917 1.358328  140.5967 1.528317  17.59506       2.044702 
1 1 1 4  4  13 f 571.9582 2.826381  3272.532       22.86089  3305.733       45.72178  3239.332       45.72178  574.8605 3.976772  569.0558 4.017337  5.804688       5.652761 
1 1 1 4  4  14 f 336.3182 1.844502  1131.267       8.772766  1123.399       17.54553  1139.135       17.54553  335.1485 2.617576  337.4879 2.599431  -2.339447      3.689003 
1 1 1 4  4  15 o 229.1817 1.296030  525.2835       4.200588  525.0089       8.401175  525.5581       8.401175  229.1218 1.833343  229.2416 1.832384  -0.1198425     2.592061 
1 1 1 4  4  16 o 251.1690 1.434070  632.6570       5.073017  566.6270       10.14603  698.6870       10.14603  238.0244 2.131301  264.3135 1.919318  -26.28908      2.868140 
1 1 1 4  4  17 o 146.9542 1.132478  217.6389       2.326479  179.7205       4.652959  255.5573       4.652959  134.0528 1.735495  159.8556 1.455363  -25.80286      2.264956 
1 1 1 4  4  18 o 531.7559 2.670493  2829.193       20.08204  2852.231       40.16408  2806.154       40.16408  533.9221 3.761230  529.5896 3.792001  4.332520       5.340985 
1 1 1 4  4  19 o 151.5591 1.281444  229.7399       2.746538  227.8334       5.493076  231.6463       5.493076  150.9302 1.819741  152.1881 1.804700  -1.257874      2.562889 
1 1 1 4  4  20 o 431.4182 2.455814  1864.447       14.96055  1745.861       29.92111  1983.033       29.92111  417.6745 3.581869  445.1620 3.360699  -27.48746      4.911628 
1 1 1 4  4  21 o 213.3211 1.483432  455.1983       4.475242  455.3437       8.950483  455.0529       8.950483  213.3552 2.097554  213.2871 2.098225  0.6816101E-01  2.966864 
1 1 1 4  4  22 o 78.59607 1.615097  61.84558       1.793328  58.58205       3.586656  65.10911       3.586656  76.51993 2.343609  80.67221 2.222981  -4.152283      3.230193 
1 1 1 4  4  23 o 122.6699 1.518140  150.5588       2.633445  152.9337       5.266891  148.1838       5.266891  123.6379 2.129966  121.7019 2.163850  1.936043       3.036281 
1 1 1 4  4  24 o 132.6986 1.429197  176.1823       2.681914  178.5250       5.363828  173.8397       5.363828  133.5813 2.007701  131.8159 2.034590  1.765381       2.858395 
1 1 1 4  4  25 o 137.4865 1.571311  189.2203       3.053504  196.4583       6.107008  181.9824       6.107008  140.1188 2.179225  134.8543 2.264298  5.264450       3.142622 
1 1 1 4  4  26 o 174.6929 1.549974  305.4151       3.828998  309.5187       7.657995  301.3114       7.657995  175.8674 2.177207  173.5183 2.206682  2.349075       3.099948 
1 1 1 4  4  27 o 128.4457 1.852684  165.3093       3.360470  155.0017       6.720941  175.6169       6.720941  124.4333 2.700620  132.4581 2.537006  -8.024849      3.705368 
1 1 1 4  4  28 o 101.3796 2.277638  104.0292       3.215065  83.10702       6.430130  124.9513       6.430130  91.06091 3.530676  111.6983 2.878347  -20.63743      4.555277 
1 1 1 4  4  29 o 219.3629 1.724075  481.8236       5.347671  471.8876       10.69534  491.7596       10.69534  217.0981 2.463251  221.6276 2.412909  -4.529480      3.448149 
1 1 1 4  4  30 o 141.6512 2.065533  201.0628       4.135963  194.1964       8.271927  207.9291       8.271927  139.2275 2.970651  144.0749 2.870704  -4.847366      4.131067 
1 1 1 4  4  31 o 216.9551 1.890715  471.5806       5.800042  461.1599       11.60008  482.0013       11.60008  214.5536 2.703308  219.3567 2.644114  -4.803162      3.781430 
1 1 1 4  4  32 o 107.5147 3.261858  117.7942       4.862988  91.34663       9.725976  144.2417       9.725976  95.21515 5.107368  119.8142 4.058776  -24.59901      6.523716 
1 1 1 4  4  33 o 47.69690 7.295648  24.79963       5.153798  9.758288       10.30760  39.84096       10.30760  33.03791 12.02470  62.35589 8.265135  -29.31798      14.59130 
1 1 1 4  4  34 f 158.5052 2.760524  252.8915       6.187789  255.2665       12.37558  250.5166       12.37558  159.2544 3.885474  157.7561 3.922378  1.498337       5.521047 
1 1 1 4  4  35 o 44.67001 12.63572  22.29543       11.79396  22.29543       11.79396  ?              ?         44.67001 12.63572  ?        ?         ?              ?        
1 1 1 4  4  36 o 39.85732 14.27526  16.60848       14.47587  16.60848       14.47587  ?              ?         39.85732 14.27526  ?        ?         ?              ?        
1 1 1 4  4  37 o 50.29887 14.83529  30.30886       15.92992  30.30886       15.92992  ?              ?         50.29887 14.83529  ?        ?         ?              ?        
1 1 1 4  4  38 o 50.27991 16.44686  32.11834       19.03189  32.11834       19.03189  ?              ?         50.27991 16.44686  ?        ?         ?              ?        
1 1 1 4  4  39 f 57.22698 17.33828  44.62317       21.55225  44.62317       21.55225  ?              ?         57.22698 17.33828  ?        ?         ?              ?        
1 1 1 4  5  0  o 152.8095 1.808502  233.6173       5.525389  233.6173       5.525389  233.6173       5.525389  152.8095 1.808502  152.8095 1.808502  0.000000       0.000000 
1 1 1 4  5  1  o 292.6259 1.524613  857.1945       6.300881  805.8343       12.60176  908.5549       12.60176  283.8502 2.219792  301.4017 2.090527  -17.55151      3.049226 
1 1 1 4  5  2  o 418.2372 2.095520  1751.516       12.37558  1863.187       24.75116  1639.845       24.75116  431.5874 2.867456  404.8870 3.056551  26.70041       4.191039 
1 1 1 4  5  3  o 165.9532 1.015120  279.7753       2.326479  349.0042       4.652959  210.5464       4.652959  186.8112 1.245364  145.0952 1.603415  41.71593       2.030240 
1 1 1 4  5  4  o 326.3152 1.752634  1065.980       8.078053  1004.845       16.15611  1127.115       16.15611  316.9478 2.548702  335.6826 2.406456  -18.73486      3.505269 
1 1 1 4  5  5  o 173.5405 1.157190  302.1030       2.827319  269.1930       5.654637  335.0130       5.654637  164.0586 1.723359  183.0224 1.544793  -18.96387      2.314380 
1 1 1 4  5  6  o 86.46967 0.8060989 74.78661       0.9855225 72.92867       1.971045  76.64457       1.971045  85.39533 1.154071  87.54401 1.125745  -2.148674      1.612198 
1 1 1 4  5  7  o 402.1913 2.388892  1618.486       13.58729  1632.058       27.17457  1604.915       27.17457  403.8784 3.364202  400.5041 3.392546  3.374329       4.777785 
1 1 1 4  5  8  o 282.6046 1.741973  800.0181       6.947125  739.6589       13.89425  860.3773       13.89425  271.9255 2.554790  293.2837 2.368740  -21.35818      3.483946 
1 1 1 4  5  9  o 108.6579 1.020795  118.1496       1.567142  124.0466       3.134285  112.2526       3.134285  111.3714 1.407131  105.9444 1.479213  5.427094       2.041590 
1 1 1 4  5  10 o 288.2986 1.605316  832.8311       6.527067  761.5020       13.05413  904.1603       13.05413  275.9279 2.365498  300.6693 2.170846  -24.74146      3.210631 
1 1 1 4  5  11 o 351.7268 1.893745  1237.428       9.419011  1255.976       18.83802  1218.881       18.83802  354.3634 2.658009  349.0902 2.698160  5.273193       3.787490 
1 1 1 4  5  12 o 573.7386 2.886734  3294.214       23.41020  3170.313       46.82039  3418.115       46.82039  562.9410 4.158553  584.5364 4.004917  -21.59540      5.773467 
1 1 1 4  5  13 o 195.6074 1.232914  382.7705       3.408938  368.9085       6.817877  396.6324       6.817877  192.0640 1.774897  199.1507 1.711738  -7.086624      2.465828 
1 1 1 4  5  14 o 354.7509 1.916333  1258.787       9.612884  1282.084       19.22577  1235.490       19.22577  358.0345 2.684905  351.4673 2.735072  6.567169       3.832666 
1 1 1 4  5  15 o 232.6918 1.325824  541.5689       4.362149  553.6698       8.724298  529.4679       8.724298  235.2920 1.853930  230.0916 1.895832  5.200394       2.651648 
1 1 1 4  5  16 o 106.4252 1.086951  113.4643       1.631767  122.8187       3.263534  104.1100       3.263534  110.8200 1.472448  102.0304 1.599295  8.789642       2.173902 
1 1 1 4  5  17 o 288.8067 1.636316  835.1577       6.672472  889.9430       13.34494  780.3724       13.34494  298.2914 2.236897  279.3219 2.388811  18.96954       3.272633 
1 1 1 4  5  18 o 121.3069 1.178119  147.2468       2.019513  140.4935       4.039027  154.0000       4.039027  118.5234 1.703895  124.0905 1.627453  -5.567078      2.356238 
1 1 1 4  5  19 o 304.0485 1.824674  925.5671       7.835711  871.1373       15.67142  979.9971       15.67142  295.0977 2.655295  312.9994 2.503427  -17.90173      3.649348 
1 1 1 4  5  20 o 33.25727 3.150542  11.13156       1.470206  9.532103       2.940411  12.73101       2.940411  30.85260 4.765258  35.66194 4.122619  -4.809341      6.301085 
1 1 1 4  5  21 o 181.8318 1.401102  330.7317       3.602812  333.6882       7.205624  327.7751       7.205624  182.6447 1.972579  181.0188 1.990297  1.625961       2.802205 
1 1 1 4  5  22 o 158.5407 1.391325  251.5183       3.118129  260.1133       6.236257  242.9232       6.236257  161.2514 1.933707  155.8300 2.000981  5.421356       2.782651 
1 1 1 4  5  23 o 107.7309 1.569972  116.1463       2.391104  112.6404       4.782208  119.6521       4.782208  106.1037 2.253553  109.3580 2.186491  -3.254288      3.139944 
1 1 1 4  5  24 o 106.7270 1.689508  114.3852       2.536509  127.9564       5.073017  100.8141       5.073017  113.0849 2.243013  100.3692 2.527179  12.71574       3.379015 
1 1 1 4  5  25 o 114.0948 1.682182  130.2828       2.714226  129.3781       5.428452  131.1876       5.428452  113.6983 2.387217  114.4913 2.370683  -0.7929840     3.364363 
1 1 1 4  5  26 o 143.3179 1.554738  205.5865       3.150441  210.7079       6.300881  200.4650       6.300881  145.1046 2.171151  141.5311 2.225970  3.573502       3.109476 
1 1 1 4  5  27 o 100.3483 2.269859  100.9757       3.215065  108.1813       6.430130  93.77004       6.430130  103.9386 3.093235  96.75799 3.322791  7.180603       4.539719 
1 1 1 4  5  28 o 93.30905 2.547224  87.56610       3.344314  97.67982       6.688628  77.45238       6.688628  98.72853 3.387384  87.88957 3.805132  10.83896       5.094448 
1 1 1 4  5  29 o 112.2841 2.544014  126.7608       4.022871  140.0735       8.045741  113.4482       8.045741  118.2122 3.403093  106.3560 3.782459  11.85622       5.088029 
1 1 1 4  5  30 o 78.86854 3.434522  62.87957       3.796685  72.47630       7.593370  53.28284       7.593370  84.95254 4.469184  72.78454 5.216335  12.16800       6.869043 
1 1 1 4  5  31 o 45.85553 6.293410  21.95615       3.990559  25.30046       7.981117  18.61184       7.981117  49.88683 7.999222  41.82422 9.718049  8.062611       12.58682 
1 1 1 4  5  32 o 41.94043 6.827496  18.04637       4.701427  33.66933       9.402855  2.423416       9.402855  57.44648 8.184012  26.43439 10.93072  31.01209       13.65499 
1 1 1 4  5  33 o 68.67229 5.462665  49.25998       5.121486  34.83257       10.24297  63.68738       10.24297  58.16775 8.804683  79.17682 6.468416  -21.00907      10.92533 
1 1 1 4  5  34 o 59.43811 7.465295  38.32228       6.010072  27.85313       12.02014  48.79144       12.02014  50.20105 12.09689  68.67518 8.751447  -18.47413      14.93059 
1 1 1 4  5  35 o 45.31841 14.56870  22.94167       14.96055  22.94167       14.96055  ?              ?         45.31841 14.56870  ?        ?         ?              ?        
1 1 1 4  5  36 o 115.1546 4.490656  137.3754       7.189467  165.6324       14.37893  109.1184       14.37893  127.4238 5.642172  102.8854 6.987838  24.53833       8.981313 
1 1 1 4  5  37 o 42.50747 15.45709  20.19513       17.02854  20.19513       17.02854  ?              ?         42.50747 15.45709  ?        ?         ?              ?        
1 1 1 4  5  38 o 69.05672 13.94072  57.09568       18.57952  57.09568       18.57952  ?              ?         69.05672 13.94072  ?        ?         ?              ?        
1 1 1 4  5  39 f 67.12283 16.19321  58.64667       21.51993  58.64667       21.51993  ?              ?         67.12283 16.19321  ?        ?         ?              ?        
1 1 1 4  5  40 o 58.70833 16.94513  48.98532       21.00294  48.98532       21.00294  ?              ?         58.70833 16.94513  ?        ?         ?              ?        
1 1 1 4  6  0  o 104.0237 1.460575  108.2782       3.037348  108.2782       3.037348  108.2782       3.037348  104.0237 1.460575  104.0237 1.460575  0.000000       0.000000 
1 1 1 4  6  1  o 442.2188 2.209835  1958.556       13.79731  1828.774       27.59463  2088.338       27.59463  427.5449 3.227104  456.8928 3.019815  -29.34790      4.419670 
1 1 1 4  6  2  o 82.34343 0.7813194 71.37768       0.8401176 102.4943       1.680235  40.26102       1.680235  101.2379 0.8298452 63.44898 1.324084  37.78889       1.562639 
1 1 1 4  6  3  o 324.0125 1.680130  1050.906       7.690307  994.1499       15.38061  1107.663       15.38061  315.2541 2.439399  332.7708 2.310992  -17.51672      3.360260 
1 1 1 4  6  4  f 283.3109 1.549759  803.3139       6.203945  764.8301       12.40789  841.7977       12.40789  276.5191 2.243587  290.1027 2.138535  -13.58359      3.099518 
1 1 1 4  6  5  o 251.3120 1.432289  631.8168       5.089174  615.2892       10.17835  648.3445       10.17835  248.0237 2.051890  254.6003 1.998888  -6.576569      2.864578 
1 1 1 4  6  6  o 183.2265 1.204601  335.9985       3.118129  318.3076       6.236257  353.6895       6.236257  178.3989 1.747841  188.0541 1.658102  -9.655212      2.409201 
1 1 1 4  6  7  o 265.1816 1.667645  703.5176       6.252413  722.1456       12.50483  684.8898       12.50483  268.6939 2.326966  261.6693 2.389434  7.024597       3.335290 
1 1 1 4  6  8  o 473.5888 2.731515  2244.810       18.28871  2179.782       36.57743  2309.839       36.57743  466.7233 3.918535  480.4543 3.806546  -13.73102      5.463031 
1 1 1 4  6  9  o 329.5122 2.007390  1086.094       9.354385  1090.731       18.70877  1081.457       18.70877  330.2158 2.832810  328.8086 2.844934  1.407166       4.014781 
1 1 1 4  6  10 o 687.5560 3.863141  4731.348       37.56295  4707.954       75.12590  4754.742       75.12590  685.8548 5.476808  689.2573 5.449772  -3.402466      7.726283 
1 1 1 4  6  11 o 75.34317 1.149045  58.17813       1.179396  76.06295       2.358792  40.29333       2.358792  87.21207 1.352331  63.47427 1.858069  23.73781       2.298091 
1 1 1 4  6  12 o 203.0349 1.244939  413.8225       3.554343  464.6173       7.108687  363.0277       7.108687  215.5438 1.649012  190.5260 1.865542  25.01778       2.489877 
1 1 1 4  6  13 o 327.7535 1.797350  1075.270       8.320395  1012.794       16.64079  1137.745       16.64079  318.2226 2.614647  337.2844 2.466878  -19.06180      3.594700 
1 1 1 4  6  14 o 198.0262 1.223111  392.1895       3.425095  397.6018       6.850189  386.7772       6.850189  199.3928 1.717763  196.6596 1.741636  2.733139       2.446222 
1 1 1 4  6  15 o 207.7161 1.265398  431.5942       3.715904  418.6048       7.431809  444.5838       7.431809  204.5893 1.816275  210.8428 1.762405  -6.253494      2.530796 
1 1 1 4  6  16 o 444.5410 2.293741  1977.685       14.41125  2058.094       28.82249  1897.276       28.82249  453.5850 3.177187  435.4970 3.309150  18.08804       4.587482 
1 1 1 4  6  17 o 235.5148 1.457320  556.5294       4.830676  619.1990       9.661352  493.8599       9.661352  248.8196 1.941437  222.2100 2.173924  26.60959       2.914639 
1 1 1 4  6  18 o 200.5759 1.361335  402.3840       3.861310  407.2954       7.722619  397.4725       7.722619  201.8002 1.913432  199.3516 1.936935  2.448669       2.722671 
1 1 1 4  6  19 o 186.3575 1.295548  348.8265       3.392782  394.0152       6.785565  303.6379       6.785565  198.4816 1.709368  174.2333 1.947265  24.24837       2.591096 
1 1 1 4  6  20 o 127.5233 1.417065  162.7889       2.552665  153.7738       5.105330  171.8040       5.105330  123.9887 2.058789  131.0580 1.947736  -7.069366      2.834129 
1 1 1 4  6  21 o 247.0919 1.619063  611.0240       5.654637  587.9531       11.30927  634.0949       11.30927  242.4234 2.332546  251.7604 2.246040  -9.336990      3.238127 
1 1 1 4  6  22 o 139.0345 1.462578  193.3886       2.875787  193.3240       5.751574  193.4532       5.751574  139.0113 2.068744  139.0578 2.068052  -0.4647827E-01 2.925156 
1 1 1 4  6  23 o 332.3341 2.060066  1105.885       9.677508  1145.306       19.35502  1066.465       19.35502  338.2650 2.860925  326.4032 2.964894  11.86182       4.120131 
1 1 1 4  6  24 o 78.54756 2.072055  61.89405       2.294167  67.66177       4.588334  56.12632       4.588334  82.21905 2.790311  74.87607 3.063953  7.342979       4.144109 
1 1 1 4  6  25 o 106.0787 1.594486  112.6404       2.391104  109.0537       4.782208  116.2270       4.782208  104.3881 2.290590  107.7693 2.218725  -3.381134      3.188972 
1 1 1 4  6  26 o 35.34454 5.313797  13.24801       2.698070  20.19513       5.396140  6.300881       5.396140  44.81208 6.020854  25.87699 8.757572  18.93510       10.62759 
1 1 1 4  6  27 o 331.9183 1.999970  1103.139       9.386698  1123.722       18.77340  1082.556       18.77340  335.0189 2.801841  328.8177 2.854681  6.201202       3.999940 
1 1 1 4  6  28 o 64.20165 3.670815  43.21759       3.118129  25.91439       6.236257  60.52078       6.236257  50.72599 6.147004  77.67731 4.014207  -26.95132      7.341630 
1 1 1 4  6  29 o 123.6806 2.141482  153.6284       3.732061  168.7021       7.464121  138.5548       7.464121  129.7743 2.875808  117.5868 3.173878  12.18756       4.282963 
1 1 1 4  6  30 o 183.6725 2.019057  338.3897       5.234579  362.4138       10.46916  314.3655       10.46916  190.2125 2.751964  177.1326 2.955175  13.07990       4.038114 
1 1 1 4  6  31 o 76.53164 3.975624  59.40601       4.265213  50.43937       8.530425  68.37265       8.530425  70.67352 6.035093  82.38976 5.176871  -11.71625      7.951248 
1 1 1 4  6  32 o 175.0507 2.275351  308.3716       5.606169  273.9106       11.21234  342.8326       11.21234  165.2075 3.393411  184.8938 3.032103  -19.68629      4.550702 
1 1 1 4  6  33 o 119.4257 3.100260  143.9994       5.218422  157.5544       10.43684  130.4444       10.43684  125.1007 4.171376  113.7506 4.587600  11.35014       6.200521 
1 1 1 4  6  34 o 97.68564 3.812998  96.93665       5.250735  88.11541       10.50147  105.7579       10.50147  93.17053 5.635618  102.2008 5.137667  -9.030220      7.625996 
1 1 1 4  6  35 o 36.18571 13.42589  12.31095       12.92488  12.31095       12.92488  ?              ?         36.18571 13.42589  ?        ?         ?              ?        
1 1 1 4  6  36 o 86.51603 9.075622  78.90643       15.70374  78.90643       15.70374  ?              ?         86.51603 9.075622  ?        ?         ?              ?        
1 1 1 4  6  37 o 30.94450 13.64974  0.3554344      16.47923  0.3554344      16.47923  ?              ?         30.94450 13.64974  ?        ?         ?              ?        
1 1 1 4  6  38 o 44.53837 15.92084  24.16954       17.99790  24.16954       17.99790  ?              ?         44.53837 15.92084  ?        ?         ?              ?        
1 1 1 4  6  39 o 56.64568 18.03795  45.33403       22.97398  45.33403       22.97398  ?              ?         56.64568 18.03795  ?        ?         ?              ?        
1 1 1 4  7  0  o 66.81056 1.282699  44.68779       1.712547  44.68779       1.712547  44.68779       1.712547  66.81056 1.282699  66.81056 1.282699  0.000000       0.000000 
1 1 1 4  7  1  o 390.8571 1.983188  1530.597       10.93768  1648.569       21.87537  1412.625       21.87537  405.9485 2.694352  375.7657 2.910773  30.18289       3.966375 
1 1 1 4  7  2  o 136.6773 0.8970770 187.2008       1.728703  204.0193       3.457407  170.3823       3.457407  142.8299 1.210323  130.5246 1.324427  12.30527       1.794154 
1 1 1 4  7  3  o 339.2866 2.007642  1151.947       9.629039  1190.737       19.25808  1113.156       19.25808  345.0031 2.791001  333.5700 2.886662  11.43304       4.015284 
1 1 1 4  7  4  o 315.4290 1.710969  995.8140       7.625682  947.7496       15.25136  1043.878       15.25136  307.8101 2.477398  323.0479 2.360542  -15.23779      3.421938 
1 1 1 4  7  5  o 44.83210 0.9734001 20.88984       0.5816199 28.85481       1.163240  12.92488       1.163240  53.71521 1.082784  35.94900 1.617903  17.76620       1.946800 
1 1 1 4  7  6  o 175.4337 1.061206  309.0178       2.617289  270.3239       5.234579  347.7117       5.234579  164.4057 1.591970  186.4618 1.403660  -22.05614      2.122412 
1 1 1 4  7  7  o 365.9645 2.060661  1339.955       10.66303  1369.618       21.32606  1310.293       21.32606  370.0172 2.881766  361.9119 2.946306  8.105316       4.121322 
1 1 1 4  7  8  f 51.50121 1.308854  26.52833       0.9532103 26.14058       1.906421  26.91607       1.906421  51.12476 1.864479  51.87765 1.837420  -0.7528915     2.617708 
1 1 1 4  7  9  o 397.8617 2.357546  1583.508       13.26416  1604.011       26.52833  1563.006       26.52833  400.4382 3.312412  395.2852 3.355594  5.153015       4.715091 
1 1 1 4  7  10 f 257.2397 1.682897  662.9174       6.107008  716.8464       12.21402  608.9882       12.21402  267.7219 2.281101  246.7574 2.474904  20.96451       3.365794 
1 1 1 4  7  11 o 191.0290 1.226689  367.4706       3.279690  306.7399       6.559380  428.2014       6.559380  175.1333 1.872682  206.9247 1.584968  -31.79140      2.453377 
1 1 1 4  7  12 o 461.0219 2.421534  2126.208       15.78452  2177.747       31.56903  2074.670       31.56903  466.6114 3.382797  455.4323 3.465831  11.17908       4.843067 
1 1 1 4  7  13 o 770.5002 3.792261  5941.537       41.31116  6101.709       82.62233  5781.366       82.62233  780.8942 5.290238  760.1062 5.434920  20.78802       7.584522 
1 1 1 4  7  14 o 139.9389 0.9715177 195.8443       1.922577  193.6471       3.845154  198.0416       3.845154  139.1538 1.381620  140.7240 1.366204  -1.570129      1.943035 
1 1 1 4  7  15 o 300.1640 1.651798  901.1392       7.011751  905.6468       14.02350  896.6316       14.02350  300.9149 2.330144  299.4132 2.341831  1.501709       3.303596 
1 1 1 4  7  16 o 144.5017 1.178289  208.8661       2.407260  203.2761       4.814519  214.4562       4.814519  142.5674 1.688506  146.4359 1.643900  -3.868469      2.356578 
1 1 1 4  7  17 o 59.90988 1.647665  36.01197       1.389425  40.03483       2.778851  31.98909       2.778851  63.26732 2.196119  56.55244 2.456879  6.714878       3.295329 
1 1 1 4  7  18 o 495.3463 2.796849  2456.488       19.58120  2553.311       39.16240  2359.664       39.16240  505.1197 3.876547  485.5730 4.032597  19.54666       5.593698 
1 1 1 4  7  19 o 144.7061 1.279603  209.5124       2.617289  201.7251       5.234579  217.2996       5.234579  142.0154 1.842962  147.3968 1.775676  -5.381424      2.559206 
1 1 1 4  7  20 o 166.8916 1.479838  278.7737       3.489719  265.4449       6.979438  292.1024       6.979438  162.8983 2.142268  170.8848 2.042147  -7.986511      2.959675 
1 1 1 4  7  21 o 137.0188 1.288986  188.2832       2.488041  169.1868       4.976081  207.3798       4.976081  130.0502 1.913139  143.9874 1.727958  -13.93716      2.577971 
1 1 1 4  7  22 o 87.88242 1.664371  77.29082       2.067982  79.39111       4.135963  75.19052       4.135963  89.07736 2.321557  86.68747 2.385560  2.389893       3.328742 
1 1 1 4  7  23 o 60.06396 2.358511  36.12506       2.003357  36.38355       4.006714  35.86656       4.006714  60.27914 3.323467  59.84877 3.347366  0.4303741      4.717021 
1 1 1 4  7  24 o 67.44033 2.229667  45.91565       2.100294  37.64373       4.200588  54.18758       4.200588  61.30755 3.425832  73.57310 2.854703  -12.26555      4.459334 
1 1 1 4  7  25 o 176.1395 1.576438  310.5366       3.925934  302.6362       7.851868  318.4369       7.851868  173.8969 2.257622  178.3821 2.200856  -4.485291      3.152876 
1 1 1 4  7  26 o 76.80628 2.431573  59.21214       2.633445  53.99371       5.266891  64.43055       5.266891  73.40915 3.587353  80.20341 3.283458  -6.794266      4.863147 
1 1 1 4  7  27 o 66.08624 3.164274  43.83152       2.956567  42.68444       5.913135  44.97860       5.913135  65.21837 4.533336  66.95410 4.415812  -1.735733      6.328549 
1 1 1 4  7  28 o 328.6850 2.068057  1082.136       9.612884  1087.338       19.22577  1076.934       19.22577  329.4764 2.917624  327.8936 2.931708  1.582764       4.136114 
1 1 1 4  7  29 o 90.76111 3.056031  83.31704       3.877466  97.77676       7.754931  68.85733       7.754931  98.72692 3.927465  82.79530 4.683195  15.93162       6.112062 
1 1 1 4  7  30 o 61.21172 4.174713  38.06379       3.570500  44.78473       7.140999  31.34285       7.140999  66.70164 5.352942  55.72181 6.407723  10.97982       8.349425 
1 1 1 4  7  31 o 55.85777 6.212380  32.47377       4.749896  27.69157       9.499791  37.25598       9.499791  51.18983 9.632639  60.52570 7.847733  -9.335865      12.42476 
1 1 1 4  7  32 o 117.4872 3.329328  139.1202       5.525389  146.7621       11.05078  131.4784       11.05078  120.7394 4.576294  114.2350 4.836863  6.504402       6.658657 
1 1 1 4  7  33 o 179.2667 2.347012  322.9283       5.945447  337.7273       11.89089  308.1292       11.89089  183.3943 3.241893  175.1390 3.394702  8.255310       4.694025 
1 1 1 4  7  34 o 68.45079 5.928950  49.16303       5.606169  37.44986       11.21234  60.87621       11.21234  59.89488 9.360015  77.00671 7.280106  -17.11183      11.85790 
1 1 1 4  7  35 o 101.1151 5.099244  105.5317       7.286404  100.9757       14.57281  110.0877       14.57281  98.86218 7.370265  103.3680 7.048996  -4.505775      10.19849 
1 1 1 4  7  36 o 31.58360 13.48763  3.263534       15.08980  3.263534       15.08980  ?              ?         31.58360 13.48763  ?        ?         ?              ?        
1 1 1 4  7  37 o 36.64004 14.93531  11.05078       17.28703  11.05078       17.28703  ?              ?         36.64004 14.93531  ?        ?         ?              ?        
1 1 1 4  7  38 o 58.60725 15.53975  43.84768       18.51490  43.84768       18.51490  ?              ?         58.60725 15.53975  ?        ?         ?              ?        
1 1 1 4  7  39 o 44.86922 16.76623  26.65758       20.22745  26.65758       20.22745  ?              ?         44.86922 16.76623  ?        ?         ?              ?        
1 1 1 4  8  0  o 394.1928 3.968278  1554.928       31.27822  1554.928       31.27822  1554.928       31.27822  394.1928 3.968278  394.1928 3.968278  0.000000       0.000000 
1 1 1 4  8  1  o 392.5114 1.981491  1543.942       10.97000  1673.547       21.93999  1414.338       21.93999  409.0209 2.682014  376.0018 2.917539  33.01917       3.962982 
1 1 1 4  8  2  o 595.0303 2.922162  3543.470       24.58959  3566.622       49.17919  3520.319       49.17919  596.9758 4.119027  593.0849 4.146049  3.890869       5.844323 
1 1 1 4  8  3  o 235.4967 1.339157  554.7522       4.459085  542.0374       8.918171  567.4670       8.918171  232.7971 1.915439  238.1963 1.872022  -5.399170      2.678315 
1 1 1 4  8  4  o 199.3467 1.238642  397.6180       3.489719  381.1549       6.979438  414.0810       6.979438  195.2175 1.787606  203.4759 1.715052  -8.258484      2.477285 
1 1 1 4  8  5  o 104.4855 0.8093182 109.1991       1.195552  106.2103       2.391104  112.1880       2.391104  103.0553 1.160108  105.9158 1.128776  -2.860558      1.618636 
1 1 1 4  8  6  o 561.0580 2.791678  3149.859       22.15002  3178.940       44.30005  3120.778       44.30005  563.6496 3.929751  558.4664 3.966223  5.183228       5.583356 
1 1 1 4  8  7  o 509.6641 2.750007  2600.067       19.80739  2487.556       39.61477  2712.578       39.61477  498.6263 3.972391  520.7018 3.803978  -22.07553      5.500013 
1 1 1 4  8  8  o 234.8931 1.405633  551.8280       4.669115  558.3228       9.338230  545.3332       9.338230  236.2756 1.976131  233.5106 1.999530  2.764999       2.811265 
1 1 1 4  8  9  o 160.4459 1.089617  257.4799       2.471884  263.5061       4.943769  251.4536       4.943769  162.3239 1.522810  158.5680 1.558880  3.755920       2.179233 
1 1 1 4  8  10 o 69.38567 1.290932  48.72681       1.244020  59.29291       2.488041  38.16072       2.488041  76.99970 1.615617  61.77164 2.013902  15.22806       2.581863 
1 1 1 4  8  11 o 459.6404 2.356236  2113.171       15.31599  2126.951       30.63198  2099.389       30.63198  461.1395 3.321335  458.1413 3.343071  2.998230       4.712472 
1 1 1 4  8  12 o 150.2585 1.065405  225.9270       2.261855  214.6824       4.523710  237.1716       4.523710  146.5167 1.543752  154.0002 1.468735  -7.483521      2.130810 
1 1 1 4  8  13 o 199.0316 1.208543  396.8586       3.392782  430.0432       6.785565  363.6740       6.785565  207.3682 1.636115  190.6951 1.779166  16.67307       2.417086 
1 1 1 4  8  14 o 243.0927 1.439682  591.4589       4.943769  624.0458       9.887537  558.8721       9.887537  249.7952 1.979129  236.3901 2.091360  13.40514       2.879364 
1 1 1 4  8  15 o 61.24334 1.455128  37.83760       1.244020  30.85816       2.488041  44.81704       2.488041  55.54523 2.239653  66.94146 1.858370  -11.39623      2.910255 
1 1 1 4  8  16 o 271.9194 1.571923  739.7396       6.042384  715.2955       12.08477  764.1839       12.08477  267.4247 2.259472  276.4142 2.185989  -8.989471      3.143845 
1 1 1 4  8  17 o 378.9123 2.202621  1437.070       11.79396  1372.073       23.58792  1502.066       23.58792  370.3356 3.184668  387.4889 3.043689  -17.15332      4.405241 
1 1 1 4  8  18 o 259.7444 1.667053  674.9213       6.123165  684.7604       12.24633  665.0823       12.24633  261.6384 2.340316  257.8504 2.374697  3.787964       3.334106 
1 1 1 4  8  19 o 101.7065 1.348476  103.4960       1.938733  99.97398       3.877466  107.0181       3.877466  99.97499 1.939218  103.4379 1.874296  -3.462936      2.696952 
1 1 1 4  8  20 o 202.9149 1.507321  412.6432       4.313681  447.7827       8.627361  377.5036       8.627361  211.5735 2.038857  194.2562 2.220615  17.31737       3.014642 
1 1 1 4  8  21 o 188.8890 1.439435  356.9369       3.845154  356.6945       7.690307  357.1792       7.690307  188.8249 2.036360  188.9532 2.034977  -0.1282959     2.878870 
1 1 1 4  8  22 o 188.0025 1.470576  353.6248       3.909778  356.9207       7.819556  350.3290       7.819556  188.8791 2.069990  187.1260 2.089383  1.753082       2.941153 
1 1 1 4  8  23 o 183.9064 1.497280  338.4220       3.893622  331.8788       7.787243  344.9652       7.787243  182.1274 2.137856  185.6853 2.096893  -3.557907      2.994560 
1 1 1 4  8  24 o 114.3715 1.528260  130.8968       2.471884  131.3492       4.943769  130.4444       4.943769  114.5693 2.157546  114.1738 2.165020  0.3955231      3.056520 
1 1 1 4  8  25 o 129.8100 1.755175  169.4776       3.198909  192.8716       6.397818  146.0835       6.397818  138.8209 2.304343  120.7991 2.648123  18.02177       3.510349 
1 1 1 4  8  26 o 238.5145 1.825339  569.5350       6.155477  554.6391       12.31095  584.4310       12.31095  235.3919 2.614991  241.6372 2.547405  -6.245316      3.650678 
1 1 1 4  8  27 o 66.77745 3.173543  45.15632       2.956567  53.63828       5.913135  36.67436       5.913135  73.12836 4.042984  60.42654 4.892830  12.70182       6.347086 
1 1 1 4  8  28 f 93.13202 2.766750  87.14604       3.635124  80.13429       7.270248  94.15779       7.270248  89.36760 4.067609  96.89643 3.751556  -7.528831      5.533500 
1 1 1 4  8  29 o 98.49331 2.808137  97.35670       3.909778  94.06085       7.819556  100.6525       7.819556  96.82018 4.038185  100.1664 3.903281  -3.346268      5.616275 
1 1 1 4  8  30 o 57.68454 5.403921  34.92950       4.135963  24.65422       8.271927  45.20479       8.271927  48.45262 8.866077  66.91646 6.180786  -18.46384      10.80784 
1 1 1 4  8  31 o 80.38899 4.192293  65.28683       4.766051  65.62611       9.532103  64.94755       9.532103  80.60001 5.913214  80.17797 5.944340  0.4220428      8.384586 
1 1 1 4  8  32 o 71.90605 5.100827  52.87894       5.153798  59.64835       10.30760  46.10952       10.30760  76.61317 6.727039  67.19894 7.669464  9.414238       10.20165 
1 1 1 4  8  33 o 32.32296 8.249394  2.665757       6.074697  20.55057       12.14939  -15.21905      12.14939  43.38301 12.99257  21.26291 10.16873  22.12010       16.49879 
1 1 1 4  8  34 o 76.25601 5.848288  60.26228       6.300881  57.32187       12.60176  63.20269       12.60176  74.32803 8.477128  78.18399 8.059043  -3.855965      11.69658 
1 1 1 4  8  35 o 60.39965 12.30323  41.06882       14.34662  41.06882       14.34662  ?              ?         60.39965 12.30323  ?        ?         ?              ?        
1 1 1 4  8  36 o 62.77639 11.60615  44.20311       14.02350  44.20311       14.02350  ?              ?         62.77639 11.60615  ?        ?         ?              ?        
1 1 1 4  8  37 o 47.61861 16.13679  28.14394       18.32102  28.14394       18.32102  ?              ?         47.61861 16.13679  ?        ?         ?              ?        
1 1 1 4  8  38 o 32.25558 14.67797  -2.649601      20.84138  -2.649601      20.84138  ?              ?         32.25558 14.67797  ?        ?         ?              ?        
1 1 1 4  8  39 o 45.97877 17.39649  29.24255       21.93999  29.24255       21.93999  ?              ?         45.97877 17.39649  ?        ?         ?              ?        
1 1 1 4  9  0  o 717.3484 6.958508  5152.990       99.81243  5152.990       99.81243  5152.990       99.81243  717.3484 6.958508  717.3484 6.958508  0.000000       0.000000 
1 1 1 4  9  1  o 214.1613 1.205918  458.8011       3.651280  445.9085       7.302560  471.6937       7.302560  211.1512 1.729225  217.1713 1.681291  -6.020020      2.411837 
1 1 1 4  9  2  o 87.78662 0.9305587 77.43622       1.147084  66.82166       2.294167  88.05078       2.294167  81.74096 1.403315  93.83229 1.222483  -12.09133      1.861117 
1 1 1 4  9  3  o 331.5923 1.864009  1101.265       8.724298  1180.074       17.44860  1022.455       17.44860  343.4758 2.540004  319.7088 2.728826  23.76697       3.728017 
1 1 1 4  9  4  o 208.5360 1.284535  435.5202       3.780529  467.6547       7.561058  403.3857       7.561058  216.2408 1.748296  200.8312 1.882441  15.40958       2.569071 
1 1 1 4  9  5  o 137.9627 1.012108  192.6777       1.938733  150.5749       3.877466  234.7805       3.877466  122.7039 1.580009  153.2215 1.265314  -30.51755      2.024215 
1 1 1 4  9  6  o 489.0787 2.450544  2392.978       16.94776  2353.622       33.89552  2432.334       33.89552  485.0552 3.493985  493.1022 3.436966  -8.047028      4.901089 
1 1 1 4  9  7  o 190.0619 1.262255  361.2667       3.392782  360.3458       6.785565  362.1876       6.785565  189.8196 1.787372  190.3041 1.782821  -0.4845428     2.524510 
1 1 1 4  9  8  o 204.4030 1.329693  418.9117       3.828998  461.1922       7.657995  376.6312       7.657995  214.7455 1.783040  194.0606 1.973094  20.68488       2.659385 
1 1 1 4  9  9  o 332.0710 1.857884  1102.929       8.724298  1118.843       17.44860  1087.015       17.44860  334.4671 2.608417  329.6749 2.646334  4.792267       3.715767 
1 1 1 4  9  10 o 292.7086 1.674466  856.9199       6.930970  844.7382       13.86194  869.1016       13.86194  290.6278 2.384827  294.7895 2.351159  -4.161713      3.348933 
1 1 1 4  9  11 o 376.5198 2.042144  1418.005       10.87306  1439.509       21.74612  1396.502       21.74612  379.3754 2.866042  373.6642 2.909848  5.711182       4.084289 
1 1 1 4  9  12 o 203.0423 1.216517  412.5624       3.489719  433.7269       6.979438  391.3979       6.979438  208.2541 1.675702  197.8304 1.763995  10.42369       2.433034 
1 1 1 4  9  13 o 171.8507 1.076948  295.3498       2.617289  293.1041       5.234579  297.5955       5.234579  171.1973 1.528814  172.5041 1.517233  -1.306778      2.153896 
1 1 1 4  9  14 o 732.3358 3.597431  5369.563       37.23983  5562.192       74.47965  5176.934       74.47965  745.4875 4.995366  719.1841 5.178066  26.30334       7.194862 
1 1 1 4  9  15 f 92.49876 1.056682  86.61289       1.357113  105.5317       2.714226  67.69409       2.714226  102.7253 1.321109  82.27224 1.649539  20.45303       2.113365 
1 1 1 4  9  16 o 439.8584 2.522096  1935.825       15.68758  1908.069       31.37516  1963.581       31.37516  436.7032 3.592275  443.0135 3.541107  -6.310242      5.044192 
1 1 1 4  9  17 o 268.2336 1.682371  719.7222       6.381662  712.5167       12.76332  726.9279       12.76332  266.8905 2.391116  269.5768 2.367289  -2.686310      3.364743 
1 1 1 4  9  18 o 539.4759 3.022400  2913.948       23.05476  2977.764       46.10952  2850.131       46.10952  545.3906 4.227203  533.5612 4.320922  11.82935       6.044800 
1 1 1 4  9  19 o 87.87723 1.468253  77.67857       1.809484  66.14310       3.618968  89.21402       3.618968  81.31384 2.225309  94.44063 1.916002  -13.12679      2.936505 
1 1 1 4  9  20 o 168.1374 1.440706  282.8450       3.425095  276.4956       6.850189  289.1943       6.850189  166.2492 2.060217  170.0255 2.014459  -3.776291      2.881413 
1 1 1 4  9  21 o 197.2282 1.436852  389.2168       4.006714  399.2174       8.013429  379.2161       8.013429  199.7635 2.005728  194.6929 2.057966  5.070587       2.873703 
1 1 1 4  9  22 o 149.8787 1.465962  225.0061       3.101973  240.1444       6.203945  209.8678       6.203945  154.9289 2.002192  144.8285 2.141825  10.10036       2.931925 
1 1 1 4  9  23 o 71.51274 2.226446  51.29564       2.245699  46.98196       4.491398  55.60933       4.491398  68.49672 3.278550  74.52876 3.013197  -6.032043      4.452892 
1 1 1 4  9  24 o 23.35354 5.130605  4.943769       2.067982  1.227864       4.135963  8.659673       4.135963  17.95501 7.309887  28.75208 7.201249  -10.79707      10.26121 
1 1 1 4  9  25 o 77.83869 2.499598  60.77928       2.746538  65.01217       5.493076  56.54638       5.493076  80.55771 3.409405  75.11967 3.656217  5.438034       4.999196 
1 1 1 4  9  26 o 118.2715 2.049918  140.6066       3.408938  157.9744       6.817877  123.2388       6.817877  125.6138 2.713824  110.9291 3.073078  14.68472       4.099835 
1 1 1 4  9  27 o 125.9085 1.959939  158.7661       3.489719  160.6240       6.979438  156.9081       6.979438  126.6464 2.755483  125.1707 2.787968  1.475632       3.919879 
1 1 1 4  9  28 o 116.6849 2.310588  136.4545       3.812841  137.0684       7.625682  135.8405       7.625682  116.9479 3.260290  116.4218 3.275024  0.5261459      4.621176 
1 1 1 4  9  29 o 186.4810 1.911582  348.3418       5.040706  342.1863       10.08141  354.4973       10.08141  184.8305 2.727204  188.1314 2.679354  -3.300858      3.823163 
1 1 1 4  9  30 o 225.0642 1.832531  507.4795       5.832355  514.2166       11.66471  500.7423       11.66471  226.5609 2.574299  223.5675 2.608767  2.993423       3.665062 
1 1 1 4  9  31 o 50.00349 7.060378  26.62527       4.879144  33.83089       9.758288  19.41964       9.758288  57.52817 8.481314  42.47881 11.28995  15.04936       14.12076 
1 1 1 4  9  32 o 62.61334 6.674212  42.13512       5.525389  28.75787       11.05078  55.51238       11.05078  51.51453 11.04499  73.71215 7.495900  -22.19762      13.34842 
1 1 1 4  9  33 o 104.8811 3.876047  111.8972       5.719262  124.8544       11.43852  98.94000       11.43852  111.0581 5.149791  98.70396 5.794360  12.35419       7.752093 
1 1 1 4  9  34 o 113.1627 4.058325  130.3313       6.494755  130.8322       12.98951  129.8305       12.98951  113.3840 5.728104  112.9415 5.750551  0.4425812      8.116650 
1 1 1 4  9  35 o 26.50991 12.07565  -6.268569      14.18506  -6.268569      14.18506  ?              ?         26.50991 12.07565  ?        ?         ?              ?        
1 1 1 4  9  36 o 28.13622 12.68008  -3.586656      15.05749  -3.586656      15.05749  ?              ?         28.13622 12.68008  ?        ?         ?              ?        
1 1 1 4  9  37 o 68.00697 12.35817  53.54134       16.18842  53.54134       16.18842  ?              ?         68.00697 12.35817  ?        ?         ?              ?        
1 1 1 4  9  38 o 30.59839 13.96080  -4.039027      19.12883  -4.039027      19.12883  ?              ?         30.59839 13.96080  ?        ?         ?              ?        
1 1 1 4  10 0  o 424.0749 4.305992  1799.499       36.51280  1799.499       36.51280  1799.499       36.51280  424.0749 4.305992  424.0749 4.305992  0.000000       0.000000 
1 1 1 4  10 1  o 439.8149 2.213457  1939.767       13.71653  1747.380       27.43307  2132.154       27.43307  417.9436 3.281911  461.6863 2.970964  -43.74271      4.426914 
1 1 1 4  10 2  o 203.4327 1.286569  414.0164       3.699748  428.3954       7.399497  399.6375       7.399497  206.9668 1.787605  199.8987 1.850812  7.068161       2.573138 
1 1 1 4  10 3  o 471.6321 2.503907  2226.215       16.68926  2321.600       33.37852  2130.829       33.37852  481.7444 3.464339  461.5198 3.616152  20.22461       5.007814 
1 1 1 4  10 4  o 297.8969 1.687366  887.5681       7.108687  889.4907       14.21737  885.6454       14.21737  298.2195 2.383709  297.5742 2.388879  0.6453857      3.374732 
1 1 1 4  10 5  o 469.2853 2.498658  2203.612       16.57616  2275.749       33.15233  2131.475       33.15233  476.9712 3.475297  461.5995 3.591028  15.37167       4.997316 
1 1 1 4  10 6  o 390.0320 1.997673  1521.598       11.01847  1505.329       22.03693  1537.868       22.03693  387.9464 2.840203  392.1176 2.809990  -4.171265      3.995347 
1 1 1 4  10 7  o 52.19077 1.301734  27.38460       0.9532103 31.34285       1.906421  23.42635       1.906421  55.98286 1.702682  48.39868 1.969497  7.584187       2.603468 
1 1 1 4  10 8  o 385.4181 2.152913  1486.200       11.72933  1538.288       23.45867  1434.113       23.45867  392.1754 2.990839  378.6608 3.097583  13.51456       4.305826 
1 1 1 4  10 9  o 454.3991 2.461323  2065.283       15.81683  2071.794       31.63366  2058.773       31.63366  455.1155 3.475344  453.6827 3.486320  1.432861       4.922646 
1 1 1 4  10 10 f 540.7949 2.856066  2925.645       21.84306  2936.825       43.68612  2914.465       43.68612  541.8286 4.031359  539.7613 4.046799  2.067322       5.712131 
1 1 1 4  10 11 o 186.7797 1.237731  349.3112       3.263534  373.4969       6.527067  325.1255       6.527067  193.2541 1.688727  180.3053 1.810005  12.94881       2.475463 
1 1 1 4  10 12 o 223.1471 1.373899  498.4482       4.329836  528.4017       8.659673  468.4948       8.659673  229.8587 1.883695  216.4355 2.000520  13.42317       2.747797 
1 1 1 4  10 13 o 555.2103 2.773823  3084.282       21.77843  3122.232       43.55687  3046.331       43.55687  558.6281 3.898557  551.7927 3.946851  6.835388       5.547646 
1 1 1 4  10 14 o 560.9607 2.802256  3148.615       22.23080  3148.114       44.46161  3149.116       44.46161  560.9160 3.963304  561.0053 3.962673  -0.8929443E-01 5.604512 
1 1 1 4  10 15 o 513.7563 2.597223  2640.829       18.87033  2632.056       37.74067  2649.602       37.74067  512.9025 3.679127  514.6100 3.666919  -1.707520      5.194447 
1 1 1 4  10 16 o 536.0212 2.976037  2876.143       22.55393  2800.435       45.10785  2951.850       45.10785  528.9592 4.263831  543.0832 4.152941  -14.12402      5.952074 
1 1 1 4  10 17 o 119.0818 1.145232  142.1253       1.922577  129.1196       3.845154  155.1310       3.845154  113.6210 1.692096  124.5427 1.543709  -10.92162      2.290464 
1 1 1 4  10 18 o 371.1885 2.170005  1378.778       11.39006  1401.542       22.78011  1356.014       22.78011  374.2549 3.043396  368.1221 3.094097  6.132751       4.340011 
1 1 1 4  10 19 o 150.7517 1.251281  227.4295       2.665757  217.4935       5.331515  237.3655       5.331515  147.4562 1.807830  154.0472 1.730481  -6.590973      2.502561 
1 1 1 4  10 20 o 355.3159 2.109207  1263.634       10.59841  1254.619       21.19681  1272.649       21.19681  354.0473 2.993500  356.5845 2.972201  -2.537231      4.218414 
1 1 1 4  10 21 o 104.6153 1.583424  109.5061       2.342635  109.0537       4.685271  109.9585       4.685271  104.3991 2.243923  104.8315 2.234667  -0.4324265     3.166848 
1 1 1 4  10 22 f 176.0558 1.473245  310.1488       3.667436  303.3794       7.334872  316.9182       7.334872  174.1333 2.106109  177.9783 2.060609  -3.845032      2.946491 
1 1 1 4  10 23 o 113.6140 1.518343  129.1681       2.439572  128.6026       4.879144  129.7335       4.879144  113.3652 2.151959  113.8629 2.142552  -0.4977188     3.036685 
1 1 1 4  10 24 o 94.73720 1.881479  89.86027       2.520353  87.95386       5.040706  91.76669       5.040706  93.73103 2.688920  95.74336 2.632405  -2.012329      3.762957 
1 1 1 4  10 25 o 63.62150 3.161114  40.60029       2.843475  41.65044       5.686950  39.55015       5.686950  64.44680 4.412127  62.79619 4.528101  1.650608       6.322228 
1 1 1 4  10 26 o 100.7246 2.225559  102.0581       3.150441  88.95552       6.300881  115.1607       6.300881  94.22044 3.343692  107.2288 2.938056  -13.00833      4.451118 
1 1 1 4  10 27 o 199.5460 1.777446  399.0881       5.008393  424.3563       10.01679  373.8200       10.01679  205.8774 2.432707  193.2145 2.592141  12.66284       3.554892 
1 1 1 4  10 28 o 188.6283 1.788361  356.5007       4.766051  374.5309       9.532103  338.4704       9.532103  193.4076 2.464253  183.8490 2.592373  9.558578       3.576722 
1 1 1 4  10 29 o 215.7382 1.825811  466.8792       5.557701  430.3664       11.11540  503.3920       11.11540  207.2759 2.681306  224.2005 2.478898  -16.92459      3.651621 
1 1 1 4  10 30 o 138.1394 2.227158  191.4983       4.345993  202.0160       8.691985  180.9807       8.691985  141.9463 3.061715  134.3326 3.235249  7.613785       4.454317 
1 1 1 4  10 31 o 93.01915 3.605336  87.37223       4.733739  81.20060       9.467479  93.54385       9.467479  89.70174 5.277198  96.33655 4.913753  -6.634804      7.210672 
1 1 1 4  10 32 o 186.3769 2.261994  348.7942       5.961604  353.9157       11.92321  343.6727       11.92321  187.7509 3.175274  185.0029 3.222437  2.747910       4.523988 
1 1 1 4  10 33 o 34.64783 8.495046  11.97168       5.105330  10.43684       10.21066  13.50651       10.21066  33.24080 11.98082  36.05486 12.04671  -2.814060      16.99009 
1 1 1 4  10 34 f 32.93175 12.95002  8.465800       12.47251  8.465800       12.47251  ?              ?         32.93175 12.95002  ?        ?         ?              ?        
1 1 1 4  10 35 o 150.0787 3.555043  229.1582       7.544902  226.3470       15.08980  231.9694       15.08980  149.1422 5.058867  151.0153 4.996119  -1.873123      7.110086 
1 1 1 4  10 36 o 107.8462 5.432984  122.1886       8.271927  130.0890       16.54385  114.2883       16.54385  111.5090 7.418171  104.1834 7.939774  7.325562       10.86597 
1 1 1 4  10 37 o 43.08752 15.73985  22.23080       17.67478  22.23080       17.67478  ?              ?         43.08752 15.73985  ?        ?         ?              ?        
1 1 1 4  10 38 o 22.97186 11.33404  -32.79690      18.93496  -32.79690      18.93496  ?              ?         22.97186 11.33404  ?        ?         ?              ?        
1 1 1 4  10 39 o 65.15905 15.56402  57.61268       20.03357  57.61268       20.03357  ?              ?         65.15905 15.56402  ?        ?         ?              ?        
1 1 1 4  11 0  o 602.5918 5.956036  3633.928       71.76543  3633.928       71.76543  3633.928       71.76543  602.5918 5.956036  602.5918 5.956036  0.000000       0.000000 
1 1 1 4  11 1  o 277.1368 1.567998  768.6591       6.139321  808.3224       12.27864  728.9959       12.27864  284.2928 2.159507  269.9810 2.273983  14.31180       3.135995 
1 1 1 4  11 2  o 457.1974 2.403977  2091.037       15.54217  2122.654       31.08435  2059.419       31.08435  460.6551 3.373929  453.7396 3.425351  6.915527       4.807954 
1 1 1 4  11 3  o 449.6219 2.416336  2022.195       15.36446  2014.344       30.72892  2030.047       30.72892  448.7487 3.423845  450.4951 3.410572  -1.746368      4.832671 
1 1 1 4  11 4  o 814.5784 4.167097  6642.713       47.98363  6868.349       95.96727  6417.076       95.96727  828.4283 5.792130  800.7285 5.992497  27.69977       8.334194 
1 1 1 4  11 5  o 392.9774 2.174877  1544.815       12.08477  1510.790       24.16954  1578.839       24.16954  388.6483 3.109435  397.3065 3.041674  -8.658173      4.349755 
1 1 1 4  11 6  o 713.2162 3.489000  5089.562       35.18800  5007.392       70.37600  5171.731       70.37600  707.4557 4.973881  718.9767 4.894178  -11.52106      6.977999 
1 1 1 4  11 7  o 735.9066 3.877856  5418.759       40.35795  5423.605       80.71590  5413.912       80.71590  736.2359 5.481661  735.5772 5.486569  0.6586914      7.755711 
1 1 1 4  11 8  o 179.3331 1.287640  321.7650       3.263534  308.3878       6.527067  335.1423       6.527067  175.6034 1.858468  183.0629 1.782740  -7.459442      2.575279 
1 1 1 4  11 9  o 664.2474 3.493371  4414.996       32.81305  4486.616       65.62611  4343.376       65.62611  669.6384 4.900115  658.8563 4.980305  10.78210       6.986742 
1 1 1 4  11 10 o 473.3538 2.546382  2241.482       17.04469  2274.425       34.08938  2208.540       34.08938  476.8334 3.574559  469.8741 3.627502  6.959381       5.092764 
1 1 1 4  11 11 o 40.21060 1.903515  16.17226       1.082459  16.15611       2.164918  16.18842       2.164918  40.19051 2.693321  40.23069 2.690631  -0.4017639E-01 3.807029 
1 1 1 4  11 12 f 415.8311 2.233632  1729.786       13.13492  1747.154       26.26983  1712.418       26.26983  417.9195 3.142930  413.7428 3.174657  4.176697       4.467265 
1 1 1 4  11 13 o 332.3125 1.832324  1104.593       8.611205  1105.304       17.22241  1103.882       17.22241  332.4194 2.590464  332.2055 2.592132  0.2138977      3.664649 
1 1 1 4  11 14 o 116.6554 1.097622  136.1637       1.809484  142.1738       3.618968  130.1536       3.618968  119.2314 1.517624  114.0794 1.586162  5.151978       2.195243 
1 1 1 4  11 15 o 433.0758 2.492762  1877.937       15.25136  1779.240       30.50273  1976.635       30.50273  421.6808 3.616803  444.4708 3.431354  -22.78992      4.985525 
1 1 1 4  11 16 o 385.2063 2.254965  1485.182       12.27864  1433.467       24.55728  1536.898       24.55728  378.4936 3.244082  391.9190 3.132953  -13.42545      4.509930 
1 1 1 4  11 17 o 214.2230 1.466753  459.0919       4.442930  468.5271       8.885859  449.6567       8.885859  216.4252 2.052871  212.0208 2.095515  4.404358       2.933507 
1 1 1 4  11 18 o 128.7136 1.243678  165.8101       2.261855  173.8397       4.523710  157.7805       4.523710  131.8327 1.715701  125.5944 1.800920  6.238327       2.487356 
1 1 1 4  11 19 o 143.3179 1.387103  205.4895       2.811163  202.3391       5.622325  208.6400       5.622325  142.2188 1.976646  144.4170 1.946559  -2.198212      2.774207 
1 1 1 4  11 20 o 411.8933 2.430306  1698.976       14.15275  1652.964       28.30550  1744.989       28.30550  406.3078 3.483258  417.4788 3.390052  -11.17099      4.860611 
1 1 1 4  11 21 o 267.3081 1.726835  715.1016       6.527067  701.4012       13.05413  728.8020       13.05413  264.7455 2.465413  269.8708 2.418590  -5.125336      3.453670 
1 1 1 4  11 22 o 181.1021 1.481286  328.9383       3.780529  297.2077       7.561058  360.6689       7.561058  172.3417 2.193624  189.8625 1.991193  -17.52084      2.962573 
1 1 1 4  11 23 o 196.0695 1.568163  384.8546       4.345993  399.2174       8.691985  370.4919       8.691985  199.7322 2.175910  192.4068 2.258752  7.325348       3.136327 
1 1 1 4  11 24 o 236.2236 1.779738  558.5651       5.945447  562.8788       11.89089  554.2514       11.89089  237.1367 2.507182  235.3106 2.526639  1.826096       3.559475 
1 1 1 4  11 25 o 259.0446 1.795270  671.8356       6.575536  687.4424       13.15107  656.2288       13.15107  262.0570 2.509201  256.0322 2.568245  6.024750       3.590539 
1 1 1 4  11 26 o 131.9677 1.934016  174.6152       3.602812  186.8292       7.205624  162.4012       7.205624  136.5954 2.637580  127.3400 2.829284  9.255325       3.868033 
1 1 1 4  11 27 o 196.4448 1.791403  386.4541       4.976081  393.9505       9.952163  378.9577       9.952163  198.3528 2.508702  194.5368 2.557913  3.816055       3.582806 
1 1 1 4  11 28 o 241.2802 1.714058  582.9285       5.848510  576.9669       11.69702  588.8901       11.69702  240.0448 2.436424  242.5157 2.411601  -2.470825      3.428117 
1 1 1 4  11 29 o 47.27428 6.033616  23.79795       3.845154  15.76836       7.690307  31.82753       7.690307  38.48329 9.928801  56.06527 6.858351  -17.58199      12.06723 
1 1 1 4  11 30 o 137.5327 2.544644  190.4482       4.927613  169.9622       9.855226  210.9341       9.855226  130.0850 3.787995  144.9803 3.398815  -14.89534      5.089288 
1 1 1 4  11 31 o 110.5033 3.464877  123.4973       5.396140  111.8003       10.79228  135.1943       10.79228  105.2107 5.128888  115.7959 4.660042  -10.58521      6.929754 
1 1 1 4  11 32 o 62.48038 6.030702  40.35795       5.315359  43.55687       10.63072  37.15905       10.63072  65.04031 8.172408  59.92045 8.870694  5.119865       12.06140 
1 1 1 4  11 33 o 53.05794 10.51367  30.66429       10.75997  30.66429       10.75997  ?              ?         53.05794 10.51367  ?        ?         ?              ?        
1 1 1 4  11 34 o 72.80851 6.107020  55.51238       6.284725  57.54805       12.56945  53.47672       12.56945  74.20647 8.469242  71.41055 8.800837  2.795929       12.21404 
1 1 1 4  11 35 f 71.98310 9.202166  54.99538       13.24801  54.99538       13.24801  ?              ?         71.98310 9.202166  ?        ?         ?              ?        
1 1 1 4  11 36 o 61.68288 13.14550  44.88166       15.73605  44.88166       15.73605  ?              ?         61.68288 13.14550  ?        ?         ?              ?        
1 1 1 4  11 37 o 49.00835 16.33476  31.43978       18.77340  31.43978       18.77340  ?              ?         49.00835 16.33476  ?        ?         ?              ?        
1 1 1 4  11 38 o 62.39577 16.92227  54.15527       21.64918  54.15527       21.64918  ?              ?         62.39577 16.92227  ?        ?         ?              ?        
1 1 1 4  12 0  o 331.5952 3.421128  1100.037       22.68317  1100.037       22.68317  1100.037       22.68317  331.5952 3.421128  331.5952 3.421128  0.000000       0.000000 
1 1 1 4  12 1  o 56.84946 1.142034  33.02308       0.8885859 23.49098       1.777172  42.55518       1.777172  48.46583 1.833427  65.23310 1.362170  -16.76727      2.284067 
1 1 1 4  12 2  o 427.3613 2.272226  1826.771       13.73269  1815.591       27.46538  1837.951       27.46538  426.0533 3.223233  428.6693 3.203563  -2.616058      4.544452 
1 1 1 4  12 3  o 271.3447 1.572040  736.8640       6.026228  775.7516       12.05246  697.9761       12.05246  278.5105 2.163735  264.1790 2.281116  14.33151       3.144080 
1 1 1 4  12 4  o 307.9806 1.743636  948.7189       7.593370  930.5917       15.18674  966.8461       15.18674  305.0377 2.489322  310.9235 2.442199  -5.885803      3.487271 
1 1 1 4  12 5  o 628.0723 3.256022  3946.549       28.91943  3992.659       57.83886  3900.439       57.83886  631.7430 4.577721  624.4016 4.631544  7.341431       6.512045 
1 1 1 4  12 6  o 177.5712 1.125881  315.3349       2.827319  317.1444       5.654637  313.5254       5.654637  178.0807 1.587661  177.0617 1.596799  1.019012       2.251763 
1 1 1 4  12 7  o 46.70884 1.665802  21.84306       1.098615  23.26479       2.197231  20.42132       2.197231  48.23075 2.277832  45.18692 2.431268  3.043831       3.331604 
1 1 1 4  12 8  o 266.9431 1.605679  712.9205       6.058540  739.3680       12.11708  686.4730       12.11708  271.8969 2.228250  261.9893 2.312514  9.907532       3.211358 
1 1 1 4  12 9  o 300.2397 1.762337  901.8015       7.480277  929.5577       14.96055  874.0454       14.96055  304.8620 2.453660  295.6173 2.530392  9.244690       3.524674 
1 1 1 4  12 10 o 117.9232 1.123998  139.0879       1.874108  135.9052       3.748217  142.2707       3.748217  116.5737 1.607659  119.2728 1.571280  -2.699013      2.247996 
1 1 1 4  12 11 o 228.9141 1.397931  524.2333       4.523710  506.8817       9.047421  541.5850       9.047421  225.1241 2.009429  232.7041 1.943975  -7.580002      2.795862 
1 1 1 4  12 12 o 333.1996 1.882778  1110.700       8.869703  1139.490       17.73941  1081.910       17.73941  337.5198 2.627906  328.8793 2.696948  8.640503       3.765556 
1 1 1 4  12 13 o 469.9371 2.752709  2210.156       18.28871  2147.308       36.57743  2273.003       36.57743  463.2504 3.947911  476.6239 3.837137  -13.37350      5.505417 
1 1 1 4  12 14 o 144.3536 1.234757  208.4299       2.520353  212.5174       5.040706  204.3424       5.040706  145.7694 1.729000  142.9378 1.763251  2.831573       2.469513 
1 1 1 4  12 15 o 255.5165 1.601123  653.2237       5.783886  634.1595       11.56777  672.2879       11.56777  251.7859 2.297144  259.2470 2.231033  -7.461060      3.202246 
1 1 1 4  12 16 o 366.4025 2.151726  1343.461       11.14771  1372.203       22.29543  1314.719       22.29543  370.3247 3.010254  362.4803 3.075398  7.844330       4.303453 
1 1 1 4  12 17 o 207.6218 1.436600  431.3035       4.216744  444.2283       8.433488  418.3785       8.433488  210.7344 2.000976  204.5092 2.061885  6.225220       2.873199 
1 1 1 4  12 18 o 76.36270 1.489202  58.54973       1.599455  65.59380       3.198909  51.50566       3.198909  80.97494 1.975246  71.75046 2.229191  9.224480       2.978404 
1 1 1 4  12 19 o 188.5064 1.486555  355.7898       3.958246  335.7239       7.916492  375.8557       7.916492  183.1841 2.160802  193.8288 2.042136  -10.64467      2.973110 
1 1 1 4  12 20 o 193.6278 1.422172  375.1448       3.893622  383.5137       7.787243  366.7760       7.787243  195.7888 1.988684  191.4667 2.033576  4.322144       2.844345 
1 1 1 4  12 21 o 174.5650 1.521268  305.3019       3.748217  283.2489       7.496434  327.3550       7.496434  168.2484 2.227788  180.8816 2.072194  -12.63318      3.042536 
1 1 1 4  12 22 o 214.4289 1.582327  460.1421       4.798364  458.8335       9.596727  461.4507       9.596727  214.1237 2.240931  214.7340 2.234562  -0.6102753     3.164654 
1 1 1 4  12 23 o 160.8198 1.563180  258.8693       3.554343  252.3261       7.108687  265.4125       7.108687  158.7855 2.238456  162.8542 2.182532  -4.068680      3.126360 
1 1 1 4  12 24 o 160.5597 1.636501  257.9969       3.715904  256.8498       7.431809  259.1440       7.431809  160.2025 2.319505  160.9169 2.309207  -0.7144165     3.273001 
1 1 1 4  12 25 o 78.98402 2.515802  62.99266       2.778851  73.76878       5.557701  52.21654       5.557701  85.80573 3.238537  72.16231 3.850834  13.64342       5.031604 
1 1 1 4  12 26 o 104.5096 2.120751  109.4253       3.134285  108.1490       6.268569  110.7016       6.268569  103.8990 3.016666  105.1202 2.981620  -1.221252      4.241501 
1 1 1 4  12 27 o 198.1373 1.839914  393.2235       5.153798  405.1952       10.30760  381.2518       10.30760  201.1584 2.562060  195.1163 2.641398  6.042099       3.679828 
1 1 1 4  12 28 o 25.46150 6.474197  3.263534       3.457407  10.82459       6.914814  -4.297524      6.914814  32.39544 9.822052  18.52757 8.437311  13.86786       12.94839 
1 1 1 4  12 29 o 65.72633 4.879229  45.46329       4.265213  28.04700       8.530425  62.87957       8.530425  52.47724 8.127738  78.97543 5.400683  -26.49819      9.758458 
1 1 1 4  12 30 o 146.9386 2.591258  216.9765       5.379983  227.4133       10.75997  206.5397       10.75997  150.4900 3.574977  143.3872 3.752068  7.102859       5.182516 
1 1 1 4  12 31 o 101.6752 3.801135  104.6108       5.460764  109.6677       10.92153  99.55394       10.92153  104.1619 5.242572  99.18838 5.505448  4.973549       7.602271 
1 1 1 4  12 32 o 105.5918 3.705526  113.3189       5.509233  125.3714       11.01847  101.2665       11.01847  111.2989 4.949943  99.88470 5.515592  11.41421       7.411052 
1 1 1 4  12 33 o 29.74334 12.22019  4.620646       11.66471  4.620646       11.66471  ?              ?         29.74334 12.22019  ?        ?         ?              ?        
1 1 1 4  12 34 o 79.77990 6.306098  67.71025       6.979438  82.10533       13.95888  53.31515       13.95888  88.80165 7.859582  70.75815 9.863795  18.04350       12.61220 
1 1 1 4  12 35 o 46.72525 14.22022  26.17289       14.47587  26.17289       14.47587  ?              ?         46.72525 14.22022  ?        ?         ?              ?        
1 1 1 4  12 36 o 79.74935 10.85861  70.44063       17.31935  70.44063       17.31935  ?              ?         79.74935 10.85861  ?        ?         ?              ?        
1 1 1 4  12 37 o 29.97282 13.61642  -2.908099      17.77172  -2.908099      17.77172  ?              ?         29.97282 13.61642  ?        ?         ?              ?        
1 1 1 4  12 38 o 73.59456 14.15993  68.76039       20.09820  68.76039       20.09820  ?              ?         73.59456 14.15993  ?        ?         ?              ?        
1 1 1 4  13 0  o 26.94084 5.064320  7.948804       2.455728  7.948804       2.455728  7.948804       2.455728  26.94084 5.064320  26.94084 5.064320  0.000000       0.000000 
1 1 1 4  13 1  o 629.4058 3.223679  3963.352       28.69325  4004.776       57.38649  3921.927       57.38649  632.6966 4.535073  626.1151 4.582744  6.581543       6.447358 
1 1 1 4  13 2  o 155.3313 1.079742  242.1801       2.358792  212.8728       4.717583  271.4872       4.717583  145.8976 1.616745  164.7651 1.431609  -18.86752      2.159483 
1 1 1 4  13 3  o 343.2698 1.860906  1178.750       9.031263  1211.579       18.06253  1145.920       18.06253  348.0517 2.594806  338.4880 2.668120  9.563690       3.721811 
1 1 1 4  13 4  o 380.5577 2.071647  1448.670       11.14771  1419.637       22.29543  1477.702       22.29543  376.7432 2.958969  384.3722 2.900239  -7.628998      4.143293 
1 1 1 4  13 5  o 423.1204 2.359886  1790.840       14.12044  1811.584       28.24088  1770.095       28.24088  425.5717 3.317992  420.6690 3.356663  4.902740       4.719773 
1 1 1 4  13 6  o 229.5336 1.418821  526.9960       4.604490  540.5187       9.208981  513.4734       9.208981  232.4792 1.980603  226.5879 2.032099  5.891373       2.837643 
1 1 1 4  13 7  f 115.2323 1.051198  132.8194       1.712547  129.0550       3.425095  136.5837       3.425095  113.5989 1.507539  116.8657 1.465398  -3.266769      2.102395 
1 1 1 4  13 8  o 126.1496 1.114444  159.2023       1.987201  153.3861       3.974402  165.0185       3.974402  123.8443 1.604596  128.4549 1.547003  -4.610550      2.228889 
1 1 1 4  13 9  o 411.6517 2.237397  1695.454       13.02182  1650.185       26.04365  1740.724       26.04365  406.1532 3.206136  417.1502 3.121615  -10.99701      4.474795 
1 1 1 4  13 10 o 525.7411 2.803174  2765.699       20.84138  2743.533       41.68275  2787.865       41.68275  523.6330 3.980150  527.8492 3.948359  -4.216187      5.606348 
1 1 1 4  13 11 o 74.18007 1.469759  55.98091       1.502518  41.55351       3.005036  70.40831       3.005036  64.45548 2.331094  83.90465 1.790745  -19.44917      2.939518 
1 1 1 4  13 12 o 427.5184 2.575990  1828.710       15.57449  1826.609       31.14897  1830.810       31.14897  427.2728 3.645093  427.7640 3.640906  -0.4912720     5.151980 
1 1 1 4  13 13 o 96.47306 1.213677  93.38230       1.647923  103.9161       3.295846  82.84852       3.295846  101.9325 1.616681  91.01362 1.810633  10.91888       2.427355 
1 1 1 4  13 14 o 19.52596 4.290618  3.796685       1.308645  3.909778       2.617289  3.683592       2.617289  19.74965 6.053853  19.30227 6.081816  0.4473820      8.581237 
1 1 1 4  13 15 o 108.4750 1.264899  117.7619       1.938733  123.4650       3.877466  112.0588       3.877466  111.1038 1.744975  105.8463 1.831650  5.257523       2.529798 
1 1 1 4  13 16 o 92.72415 1.256694  85.99896       1.647923  86.14436       3.295846  85.85355       3.295846  92.80256 1.775730  92.64575 1.778736  0.1568069      2.513388 
1 1 1 4  13 17 f 205.9333 1.455538  424.6633       4.232900  398.3450       8.465800  450.9815       8.465800  199.5434 2.121294  212.3233 1.993610  -12.77998      2.911077 
1 1 1 4  13 18 o 67.07742 1.819269  46.10952       1.664079  60.10072       3.328158  32.11834       3.328158  77.50655 2.147017  56.64828 2.937563  20.85827       3.638538 
1 1 1 4  13 19 o 129.0447 1.393132  166.8603       2.536509  153.7415       5.073017  179.9790       5.073017  123.9617 2.046204  134.1277 1.891114  -10.16603      2.786263 
1 1 1 4  13 20 o 130.8840 1.363396  171.5294       2.520353  161.4641       5.040706  181.5946       5.040706  127.0389 1.983922  134.7291 1.870682  -7.690201      2.726792 
1 1 1 4  13 21 o 68.26590 2.214985  47.22430       2.100294  37.02979       4.200588  57.41880       4.200588  60.79914 3.454480  75.73266 2.773300  -14.93352      4.429969 
1 1 1 4  13 22 o 121.0256 1.618047  146.8267       2.762694  135.0650       5.525389  158.5883       5.525389  116.1664 2.378221  125.8847 2.194622  -9.718307      3.236094 
1 1 1 4  13 23 o 261.4596 1.870430  684.3889       6.914814  699.5918       13.82963  669.1859       13.82963  264.3669 2.615613  258.5522 2.674436  5.814636       3.740860 
1 1 1 4  13 24 o 73.05402 2.597976  53.52518       2.681914  51.05330       5.363828  55.99707       5.363828  71.36221 3.758171  74.74584 3.588044  -3.383636      5.195951 
1 1 1 4  13 25 o 177.4798 1.609295  315.3187       4.039027  319.0508       8.078053  311.5867       8.078053  178.5312 2.262364  176.4284 2.289329  2.102798       3.218590 
1 1 1 4  13 26 o 87.21629 2.659123  76.28914       3.279690  75.48133       6.559380  77.09695       6.559380  86.75319 3.780483  87.67940 3.740547  -0.9262085     5.318246 
1 1 1 4  13 27 o 116.8240 2.367460  136.8584       3.909778  141.3659       7.819556  132.3508       7.819556  118.7532 3.292355  114.8948 3.402920  3.858421       4.734920 
1 1 1 4  13 28 o 180.5723 2.059174  327.1288       5.250735  306.7075       10.50147  347.5502       10.50147  174.9176 3.001832  186.2269 2.819537  -11.30922      4.118347 
1 1 1 4  13 29 o 53.02918 6.392958  29.71108       4.588334  36.93286       9.176668  22.48930       9.176668  60.23663 7.617184  45.82174 10.26928  14.41489       12.78592 
1 1 1 4  13 30 o 52.69091 6.332726  29.01637       4.620646  28.04700       9.241293  29.98573       9.241293  51.37393 9.339007  54.00789 8.555504  -2.633961      12.66545 
1 1 1 4  13 31 o 168.7724 2.396654  286.3347       5.719262  279.9530       11.43852  292.7164       11.43852  166.8818 3.427133  170.6630 3.351202  -3.781235      4.793307 
1 1 1 4  13 32 o 25.00809 11.08541  -2.488041      11.05078  -2.488041      11.05078  ?              ?         25.00809 11.08541  ?        ?         ?              ?        
1 1 1 4  13 33 o 36.51081 13.50354  12.95720       13.05413  12.95720       13.05413  ?              ?         36.51081 13.50354  ?        ?         ?              ?        
1 1 1 4  13 34 o 23.10294 11.09922  -18.15946      14.89593  -18.15946      14.89593  ?              ?         23.10294 11.09922  ?        ?         ?              ?        
1 1 1 4  13 35 o 25.01232 11.72644  -10.85690      14.83131  -10.85690      14.83131  ?              ?         25.01232 11.72644  ?        ?         ?              ?        
1 1 1 4  13 36 o 83.43791 10.95947  77.90475       18.28871  77.90475       18.28871  ?              ?         83.43791 10.95947  ?        ?         ?              ?        
1 1 1 4  13 37 o 47.45084 16.36581  30.72892       18.87033  30.72892       18.87033  ?              ?         47.45084 16.36581  ?        ?         ?              ?        
1 1 1 4  14 0  o 37.07999 3.819881  14.18506       2.778851  14.18506       2.778851  14.18506       2.778851  37.07999 3.819881  37.07999 3.819881  0.000000       0.000000 
1 1 1 4  14 1  o 374.8323 1.945293  1405.646       10.30760  1452.305       20.61519  1358.987       20.61519  381.0563 2.705006  368.6084 2.796355  12.44794       3.890586 
1 1 1 4  14 2  o 392.1414 2.071346  1538.094       11.48699  1545.752       22.97398  1530.436       22.97398  393.1178 2.922022  391.1649 2.936611  1.952881       4.142692 
1 1 1 4  14 3  o 258.3527 1.490555  667.6511       5.444608  650.3479       10.88922  684.9543       10.88922  255.0040 2.135107  261.7015 2.080465  -6.697495      2.981110 
1 1 1 4  14 4  o 372.0566 1.986981  1384.724       10.45300  1354.690       20.90600  1414.758       20.90600  368.0203 2.840333  376.0928 2.779367  -8.072479      3.973962 
1 1 1 4  14 5  o 347.5435 1.907201  1208.412       9.370542  1171.027       18.74108  1245.797       18.74108  342.1650 2.738603  352.9220 2.655131  -10.75699      3.814403 
1 1 1 4  14 6  o 92.75903 1.157972  86.06358       1.518674  88.24466       3.037348  83.88251       3.037348  93.93469 1.616734  91.58337 1.658242  2.351326       2.315944 
1 1 1 4  14 7  o 289.7867 1.750848  840.1014       7.173312  817.1113       14.34662  863.0916       14.34662  285.8199 2.509731  293.7534 2.441950  -7.933472      3.501695 
1 1 1 4  14 8  o 636.1530 3.338475  4050.320       30.03420  4020.900       60.06840  4079.740       60.06840  633.8406 4.738447  638.4653 4.704124  -4.624634      6.676950 
1 1 1 4  14 9  o 117.0396 1.074188  137.0361       1.777172  132.2539       3.554343  141.8183       3.554343  114.9966 1.545413  119.0826 1.492386  -4.085976      2.148376 
1 1 1 4  14 10 o 428.9540 2.597126  1841.198       15.75220  1881.282       31.50441  1801.115       31.50441  433.6262 3.632669  424.2818 3.712676  9.344421       5.194251 
1 1 1 4  14 11 o 612.0110 3.563435  3749.881       30.84201  3755.810       61.68401  3743.952       61.68401  612.4954 5.035468  611.5266 5.043446  0.9688110      7.126870 
1 1 1 4  14 12 o 328.6866 2.071819  1080.973       9.629039  1102.687       19.25808  1059.259       19.25808  331.9897 2.900403  325.3835 2.959290  6.606232       4.143638 
1 1 1 4  14 13 o 47.57623 2.343469  23.05476       1.534830  29.11330       3.069660  16.99622       3.069660  53.94342 2.845259  41.20903 3.724499  12.73439       4.686939 
1 1 1 4  14 14 o 57.70310 2.080123  33.33005       1.696391  34.70332       3.392782  31.95678       3.392782  58.89304 2.880461  56.51316 3.001763  2.379887       4.160245 
1 1 1 4  14 15 o 191.6057 1.347711  367.2768       3.651280  359.4088       7.302560  375.1448       7.302560  189.5525 1.926264  193.6588 1.885419  -4.106354      2.695421 
1 1 1 4  14 16 o 178.8528 1.367363  320.0686       3.457407  329.5846       6.914814  310.5527       6.914814  181.5131 1.904770  176.1925 1.962289  5.320541       2.734726 
1 1 1 4  14 17 o 222.1967 1.449886  493.9245       4.556022  494.7323       9.112044  493.1167       9.112044  222.3784 2.048770  222.0149 2.052125  0.3635559      2.899772 
1 1 1 4  14 18 o 77.39124 1.715255  60.00378       1.874108  64.04280       3.748217  55.96475       3.748217  80.00072 2.342615  74.78175 2.506104  5.218971       3.430511 
1 1 1 4  14 19 o 146.2501 1.374971  214.0038       2.843475  210.0617       5.686950  217.9459       5.686950  144.9024 1.962338  147.5978 1.926502  -2.695450      2.749942 
1 1 1 4  14 20 o 122.9180 1.438819  151.7059       2.488041  133.8372       4.976081  169.5745       4.976081  115.6495 2.151363  130.1866 1.911135  -14.53704      2.877637 
1 1 1 4  14 21 o 36.61693 4.103543  13.84578       2.035670  10.88922       4.071339  16.80235       4.071339  32.32131 6.526794  40.91255 4.975661  -8.591236      8.207086 
1 1 1 4  14 22 o 267.5085 1.858265  716.4911       7.027907  737.0416       14.05581  695.9405       14.05581  271.3496 2.589982  263.6674 2.665444  7.682220       3.716531 
1 1 1 4  14 23 o 291.7498 1.832561  852.1377       7.561058  849.6173       15.12212  854.6580       15.12212  291.3179 2.595467  292.1817 2.587793  -0.8638611     3.665122 
1 1 1 4  14 24 o 29.89439 5.482601  9.289761       2.471884  4.976081       4.943769  13.60344       4.943769  23.68566 8.356439  36.10312 7.099689  -12.41747      10.96520 
1 1 1 4  14 25 o 196.9275 1.707409  388.5544       4.749896  367.6161       9.499791  409.4927       9.499791  191.6112 2.478924  202.2437 2.348600  -10.63251      3.414818 
1 1 1 4  14 26 o 95.65016 2.724646  91.81515       3.683592  88.30927       7.367185  95.32103       7.367185  93.81750 3.926338  97.48281 3.778709  -3.665306      5.449291 
1 1 1 4  14 27 o 210.1965 1.918790  442.6934       5.703105  450.9170       11.40621  434.4700       11.40621  212.1526 2.688209  208.2404 2.738713  3.912262       3.837580 
1 1 1 4  14 28 o 54.70260 4.670352  30.35732       3.602812  32.95846       7.205624  27.75619       7.205624  57.08012 6.311851  52.32507 6.885440  4.755047       9.340704 
1 1 1 4  14 29 o 97.88533 2.964854  96.40350       4.103651  94.48091       8.207302  98.32606       8.207302  96.90328 4.234791  98.86739 4.150662  -1.964104      5.929709 
1 1 1 4  14 30 o 77.26772 4.288575  61.52246       4.572178  46.23878       9.144357  76.80613       9.144357  67.37765 6.785898  87.15780 5.245863  -19.78015      8.577149 
1 1 1 4  14 31 o 40.21778 7.883081  17.72325       4.669115  20.19513       9.338230  15.25136       9.338230  42.87188 10.87079  37.56367 11.41919  5.308205       15.76616 
1 1 1 4  14 32 o 70.93114 5.519374  52.45888       5.476921  43.91230       10.95384  61.00546       10.95384  64.90657 8.438161  76.95570 7.116979  -12.04913      11.03875 
1 1 1 4  14 33 o 35.67943 13.62847  11.66471       13.57113  11.66471       13.57113  ?              ?         35.67943 13.62847  ?        ?         ?              ?        
1 1 1 4  14 34 o 104.5775 4.933221  115.3869       7.108687  86.62905       14.21737  144.1448       14.21737  90.82798 7.826539  118.3271 6.007659  -27.49908      9.866442 
1 1 1 4  14 35 o 87.52399 8.325036  81.42678       14.57281  81.42678       14.57281  ?              ?         87.52399 8.325036  ?        ?         ?              ?        
1 1 1 4  14 36 o 140.7096 4.223661  205.2472       8.401175  211.9681       16.80235  198.5262       16.80235  143.0978 5.870933  138.3214 6.073665  4.776459       8.447322 
1 1 1 4  14 37 o 87.37276 11.50141  88.82628       20.09820  88.82628       20.09820  ?              ?         87.37276 11.50141  ?        ?         ?              ?        
1 1 1 4  15 0  o 57.45142 2.627069  33.21696       3.005036  33.21696       3.005036  33.21696       3.005036  57.45142 2.627069  57.45142 2.627069  -0.000000      0.000000 
1 1 1 4  15 1  o 354.0412 1.836103  1253.762       9.192825  1241.048       18.38565  1266.477       18.38565  352.2455 2.609777  355.8369 2.583438  -3.591339      3.672205 
1 1 1 4  15 2  o 446.1274 2.443851  1991.595       15.41293  2054.637       30.82585  1928.554       30.82585  453.1927 3.400965  439.0620 3.510421  14.13074       4.887701 
1 1 1 4  15 3  o 271.0702 1.601499  734.9250       6.139321  738.0756       12.27864  731.7747       12.27864  271.6513 2.260001  270.4890 2.269711  1.162231       3.202998 
1 1 1 4  15 4  o 258.9781 1.598007  671.1409       5.848510  700.4642       11.69702  641.8176       11.69702  264.6394 2.209992  253.3167 2.308774  11.32272       3.196014 
1 1 1 4  15 5  o 237.4090 1.498567  564.2359       5.024549  598.1960       10.04910  530.2758       10.04910  244.5613 2.054516  230.2568 2.182151  14.30450       2.997135 
1 1 1 4  15 6  o 250.0106 1.718120  625.1929       6.074697  622.8179       12.14939  627.5678       12.14939  249.5356 2.434401  250.4855 2.425169  -0.9499207     3.436240 
1 1 1 4  15 7  o 284.1936 1.640284  807.8861       6.591691  822.2489       13.18338  793.5234       13.18338  286.7205 2.298995  281.6666 2.340246  5.053894       3.280568 
1 1 1 4  15 8  o 271.2604 1.714580  736.1368       6.575536  715.5216       13.15107  756.7521       13.15107  267.4605 2.458507  275.0603 2.390580  -7.599792      3.429159 
1 1 1 4  15 9  o 136.4048 1.324142  187.7501       2.520353  222.8896       5.040706  152.6106       5.040706  149.2854 1.688278  123.5242 2.040372  25.76122       2.648283 
1 1 1 4  15 10 o 211.0278 1.477945  445.4400       4.410617  441.3848       8.821234  449.4952       8.821234  210.0670 2.099624  211.9886 2.080591  -1.921616      2.955889 
1 1 1 4  15 11 o 275.1118 1.777583  757.2368       6.914814  773.3283       13.82963  741.1452       13.82963  278.0363 2.487018  272.1873 2.540462  5.849060       3.555166 
1 1 1 4  15 12 o 120.7531 1.335447  145.9543       2.278011  138.0055       4.556022  153.9031       4.556022  117.4617 1.939364  124.0444 1.836448  -6.582695      2.670894 
1 1 1 4  15 13 o 107.9146 1.409899  117.1803       2.132606  135.1297       4.265213  99.23081       4.265213  116.2311 1.834797  99.59815 2.141211  16.63300       2.819799 
1 1 1 4  15 14 o 250.7650 1.653759  629.1349       5.864666  634.2565       11.72933  624.0134       11.72933  251.7861 2.329225  249.7438 2.348273  2.042343       3.307518 
1 1 1 4  15 15 o 96.46781 1.429120  93.44691       1.938733  104.8531       3.877466  82.04071       3.877466  102.3797 1.893669  90.55589 2.140924  11.82385       2.858240 
1 1 1 4  15 16 o 76.28458 1.588204  58.24276       1.712547  56.12632       3.425095  60.35922       3.425095  74.89738 2.286525  77.67179 2.204851  -2.774414      3.176408 
1 1 1 4  15 17 o 130.6407 1.346799  170.7539       2.488041  168.1204       4.976081  173.3873       4.976081  129.6328 1.919299  131.6486 1.889911  -2.015793      2.693598 
1 1 1 4  15 18 o 303.2125 1.855460  920.7043       7.948804  874.4655       15.89761  966.9430       15.89761  295.5877 2.689152  310.8373 2.557223  -15.24963      3.710921 
1 1 1 4  15 19 o 97.52251 1.514007  95.28872       2.084138  88.53547       4.168275  102.0420       4.168275  94.06010 2.215751  100.9849 2.063811  -6.924805      3.028014 
1 1 1 4  15 20 o 155.2578 1.464434  241.2268       3.215065  237.0747       6.430130  245.3790       6.430130  153.9206 2.088782  156.5949 2.053109  -2.674347      2.928868 
1 1 1 4  15 21 o 162.6837 1.390793  264.8633       3.198909  272.0365       6.397818  257.6899       6.397818  164.8884 1.940045  160.4790 1.993350  4.409378       2.781586 
1 1 1 4  15 22 o 98.71023 1.982232  97.66367       2.762694  91.28201       5.525389  104.0453       5.525389  95.47771 2.893549  101.9427 2.710045  -6.465042      3.964463 
1 1 1 4  15 23 o 64.59601 2.919874  41.87663       2.665757  43.55687       5.331515  40.19639       5.331515  65.89658 4.045366  63.29544 4.211611  2.601147       5.839748 
1 1 1 4  15 24 o 108.4865 1.991224  117.9234       3.053504  113.6744       6.107008  122.1725       6.107008  106.5282 2.866382  110.4448 2.764733  -3.916664      3.982448 
1 1 1 4  15 25 o 91.97987 2.449836  84.88419       3.182753  89.76333       6.365506  80.00504       6.365506  94.63216 3.363290  89.32758 3.563013  5.304581       4.899671 
1 1 1 4  15 26 o 135.6758 2.122632  184.5189       4.071339  190.1897       8.142678  178.8481       8.142678  137.7656 2.955266  133.5859 3.047730  4.179672       4.245263 
1 1 1 4  15 27 o 135.1198 2.232127  183.0810       4.265213  181.4977       8.530425  184.6643       8.530425  134.5339 3.170362  135.7057 3.142987  -1.171768      4.464253 
1 1 1 4  15 28 f 69.88705 3.966828  49.80927       3.861310  39.97021       7.722619  59.64835       7.722619  62.84778 6.143908  76.92632 5.019491  -14.07853      7.933656 
1 1 1 4  15 29 o 113.9547 2.656893  130.5737       4.281368  128.5703       8.562737  132.5770       8.562737  113.0757 3.786286  114.8337 3.728320  -1.758041      5.313787 
1 1 1 4  15 30 o 70.57644 4.844081  51.87726       4.685271  66.27236       9.370542  37.48217       9.370542  80.77467 5.800422  60.37821 7.759871  20.39645       9.688162 
1 1 1 4  15 31 o 114.6296 3.521417  133.2233       5.703105  139.8796       11.40621  126.5669       11.40621  117.5330 4.852342  111.7262 5.104535  5.806801       7.042833 
1 1 1 4  15 32 o 116.8514 3.767462  139.0556       6.220101  145.8250       12.44020  132.2862       12.44020  119.7480 5.194327  113.9548 5.458393  5.793175       7.534925 
1 1 1 4  15 33 o 68.43185 9.656101  50.01931       13.21570  50.01931       13.21570  ?              ?         68.43185 9.656101  ?        ?         ?              ?        
1 1 1 4  15 34 o 44.66251 13.98145  23.87873       13.86194  23.87873       13.86194  ?              ?         44.66251 13.98145  ?        ?         ?              ?        
1 1 1 4  15 35 o 69.29155 12.35900  56.28788       16.51154  56.28788       16.51154  ?              ?         69.29155 12.35900  ?        ?         ?              ?        
1 1 1 4  15 36 o 32.69372 14.34375  4.749896       17.96559  4.749896       17.96559  ?              ?         32.69372 14.34375  ?        ?         ?              ?        
1 1 1 4  15 37 o 71.87163 13.12023  64.36593       18.15946  64.36593       18.15946  ?              ?         71.87163 13.12023  ?        ?         ?              ?        
1 1 1 4  16 0  o 382.2229 3.881176  1461.805       29.66261  1461.805       29.66261  1461.805       29.66261  382.2229 3.881176  382.2229 3.881176  0.000000       0.000000 
1 1 1 4  16 1  o 300.1364 1.610113  901.0100       6.834033  893.0127       13.66807  909.0071       13.66807  298.8041 2.287128  301.4686 2.266914  -2.664551      3.220226 
1 1 1 4  16 2  o 151.4513 1.089921  229.9175       2.326479  208.0260       4.652959  251.8091       4.652959  144.2241 1.613101  158.6786 1.466159  -14.45448      2.179843 
1 1 1 4  16 3  o 246.8687 1.583008  609.6507       5.525389  594.4478       11.05078  624.8536       11.05078  243.7896 2.266458  249.9478 2.210617  -6.158279      3.166016 
1 1 1 4  16 4  o 373.2598 2.096626  1393.739       11.06693  1409.103       22.13387  1378.374       22.13387  375.3179 2.948683  371.2017 2.981380  4.116272       4.193252 
1 1 1 4  16 5  o 118.8601 1.278608  141.3175       2.148762  144.8233       4.297524  137.8116       4.297524  120.3349 1.785652  117.3853 1.830520  2.949585       2.557217 
1 1 1 4  16 6  o 436.1802 2.938715  1903.981       18.12715  1890.006       36.25430  1917.956       36.25430  434.5782 4.171206  437.7822 4.140678  -3.203979      5.877429 
1 1 1 4  16 7  o 94.26802 1.437999  89.71486       1.890265  106.9211       3.780529  72.50861       3.780529  103.3943 1.828210  85.14178 2.220138  18.25248       2.875998 
1 1 1 4  16 8  o 355.0696 2.203968  1261.437       11.06693  1269.418       22.13387  1253.455       22.13387  356.1935 3.107001  353.9457 3.126732  2.247772       4.407937 
1 1 1 4  16 9  o 535.8882 3.175493  2875.981       24.05644  2968.458       48.11288  2783.503       48.11288  544.5166 4.417945  527.2598 4.562541  17.25684       6.350986 
1 1 1 4  16 10 o 155.4450 1.243781  241.9054       2.730382  256.7206       5.460764  227.0902       5.460764  160.2104 1.704247  150.6796 1.812045  9.530792       2.487562 
1 1 1 4  16 11 f 195.8349 1.359637  383.6913       3.764373  394.7583       7.528745  372.6245       7.528745  198.6605 1.894877  193.0093 1.950358  5.651169       2.719275 
1 1 1 4  16 12 o 212.1315 1.573537  450.3676       4.717583  468.9472       9.435166  431.7881       9.435166  216.5108 2.178914  207.7523 2.270773  8.758514       3.147074 
1 1 1 4  16 13 o 296.9645 1.916678  882.7536       8.045742  913.8541       16.09148  851.6530       16.09148  302.2009 2.662381  291.7281 2.757959  10.47281       3.833355 
1 1 1 4  16 14 o 75.30795 1.787115  57.98426       1.841796  74.73815       3.683592  41.23038       3.683592  86.43153 2.130931  64.18437 2.869540  22.24716       3.574231 
1 1 1 4  16 15 o 198.7856 1.505917  395.3884       4.232900  403.1595       8.465800  387.6173       8.465800  200.7403 2.108645  196.8310 2.150525  3.909271       3.011834 
1 1 1 4  16 16 o 134.5751 1.377856  181.4169       2.617289  168.4759       5.234579  194.3580       5.234579  129.7670 2.016915  139.3832 1.877766  -9.616226      2.755712 
1 1 1 4  16 17 o 99.84409 1.425946  100.0709       2.003357  88.53547       4.006714  111.6064       4.006714  94.06736 2.129705  105.6208 1.896744  -11.55347      2.851891 
1 1 1 4  16 18 f 196.7027 1.562313  387.1973       4.345993  385.1939       8.691985  389.2006       8.691985  196.1935 2.215157  197.2119 2.203717  -1.018463      3.124626 
1 1 1 4  16 19 o 169.7288 1.453901  288.2734       3.489719  285.5107       6.979438  291.0361       6.979438  168.9150 2.065962  170.5427 2.046244  -1.627716      2.907802 
1 1 1 4  16 20 o 260.8326 1.791424  681.0121       6.607848  674.4205       13.21570  687.6039       13.21570  259.5691 2.545699  262.0963 2.521153  -2.527191      3.582848 
1 1 1 4  16 21 o 90.24315 2.005475  81.68527       2.552665  74.83508       5.105330  88.53547       5.105330  86.44774 2.952842  94.03855 2.714488  -7.590813      4.010950 
1 1 1 4  16 22 o 202.4955 1.546016  410.4459       4.426773  418.1200       8.853546  402.7718       8.853546  204.3904 2.165842  200.6006 2.206759  3.789764       3.092032 
1 1 1 4  16 23 o 199.4333 1.655894  398.2480       4.669115  387.8758       9.338230  408.6203       9.338230  196.8329 2.372121  202.0338 2.311057  -5.200851      3.311789 
1 1 1 4  16 24 f 24.20396 6.324667  4.604490       2.891943  3.328158       5.783886  5.880823       5.783886  22.76158 8.848248  25.64635 9.039587  -2.884766      12.64933 
1 1 1 4  16 25 o 123.5775 2.201051  153.0953       3.845154  158.0390       7.690307  148.1515       7.690307  125.5777 3.061970  121.5772 3.162725  4.000542       4.402101 
1 1 1 4  16 26 o 119.8814 2.232318  144.2094       3.780529  136.4868       7.561058  151.9320       7.561058  116.6605 3.240626  123.1023 3.071046  -6.441879      4.464636 
1 1 1 4  16 27 o 37.33576 7.125776  14.86362       3.861310  16.28536       7.722619  13.44188       7.722619  39.02141 9.880604  35.65012 10.27037  3.371292       14.25155 
1 1 1 4  16 28 o 103.5270 3.048374  108.0036       4.459085  102.7528       8.918171  113.2543       8.918171  100.9910 4.415328  106.0629 4.204190  -5.071846      6.096748 
1 1 1 4  16 29 o 73.74901 4.223001  55.31851       4.394461  59.55141       8.788922  51.08561       8.788922  76.61881 5.735487  70.87921 6.199930  5.739601       8.446001 
1 1 1 4  16 30 o 150.7678 2.500632  228.8028       5.331515  231.4847       10.66303  226.1209       10.66303  151.6572 3.515504  149.8784 3.557228  1.778839       5.001264 
1 1 1 4  16 31 o 109.2436 3.735168  121.4778       5.767730  125.8238       11.53546  117.1318       11.53546  111.2327 5.185284  107.2544 5.377614  3.978249       7.470335 
1 1 1 4  16 32 o 73.57049 8.630295  56.93412       12.69870  56.93412       12.69870  ?              ?         73.57049 8.630295  ?        ?         ?              ?        
1 1 1 4  16 33 o 29.65320 12.73113  2.714226       13.57113  2.714226       13.57113  ?              ?         29.65320 12.73113  ?        ?         ?              ?        
1 1 1 4  16 34 o 43.89075 14.70738  23.42635       15.21905  23.42635       15.21905  ?              ?         43.89075 14.70738  ?        ?         ?              ?        
1 1 1 4  16 35 f 57.09567 15.08161  41.74738       17.48091  41.74738       17.48091  ?              ?         57.09567 15.08161  ?        ?         ?              ?        
1 1 1 4  16 36 o 35.41493 15.12944  10.56609       18.99958  10.56609       18.99958  ?              ?         35.41493 15.12944  ?        ?         ?              ?        
1 1 1 4  17 0  o 302.9891 3.632427  918.7008       22.00462  918.7008       22.00462  918.7008       22.00462  302.9891 3.632427  302.9891 3.632427  0.000000       0.000000 
1 1 1 4  17 1  o 156.0934 1.143211  243.8926       2.520353  258.2392       5.040706  229.5460       5.040706  160.6890 1.568467  151.4979 1.663622  9.191040       2.286422 
1 1 1 4  17 2  o 480.3040 2.675858  2308.530       18.17562  2321.406       36.35124  2295.654       36.35124  481.6444 3.773660  478.9636 3.794782  2.680847       5.351717 
1 1 1 4  17 3  o 187.7199 1.236524  352.6555       3.279690  335.3038       6.559380  370.0072       6.559380  183.0982 1.791219  192.3416 1.705138  -9.243393      2.473047 
1 1 1 4  17 4  o 372.8378 2.360955  1391.542       12.44020  1450.722       24.88040  1332.362       24.88040  380.7742 3.267081  364.9014 3.409196  15.87283       4.721910 
1 1 1 4  17 5  o 293.0175 1.868422  859.2141       7.738775  890.1369       15.47755  828.2913       15.47755  298.2941 2.594344  287.7408 2.689495  10.55322       3.736844 
1 1 1 4  17 6  f 220.4759 1.696332  486.6381       5.283047  513.6349       10.56609  459.6412       10.56609  226.5983 2.331460  214.3535 2.464643  12.24481       3.392663 
1 1 1 4  17 7  f 91.53000 1.685308  83.81788       2.181074  85.75661       4.362149  81.87915       4.362149  92.58907 2.355650  90.47093 2.410801  2.118141       3.370616 
1 1 1 4  17 8  o 204.5004 1.553608  418.4432       4.491398  431.9174       8.982796  404.9690       8.982796  207.7948 2.161458  201.2060 2.232239  6.588837       3.107216 
1 1 1 4  17 9  o 156.4022 1.395122  244.6842       3.085816  244.8620       6.171633  244.5065       6.171633  156.4590 1.972284  156.3454 1.973718  0.1136169      2.790245 
1 1 1 4  17 10 o 98.23726 1.527419  96.71046       2.116450  88.63239       4.232900  104.7885       4.232900  94.12576 2.248535  102.3488 2.067881  -8.223007      3.054839 
1 1 1 4  17 11 o 87.02892 1.509594  75.77214       1.857952  75.38440       3.715904  76.15989       3.715904  86.80615 2.140347  87.25169 2.129417  -0.4455414     3.019189 
1 1 1 4  17 12 o 339.1810 2.132035  1151.478       10.22682  1152.964       20.45363  1149.992       20.45363  339.4001 3.013204  338.9619 3.017100  0.4382019      4.264070 
1 1 1 4  17 13 o 273.2757 1.795023  747.7370       6.930970  784.3790       13.86194  711.0949       13.86194  279.9799 2.475524  266.5715 2.600042  13.40845       3.590047 
1 1 1 4  17 14 o 78.13574 1.815063  61.47398       1.987201  71.05455       3.974402  51.89342       3.974402  84.26646 2.358235  72.00501 2.759809  12.26145       3.630127 
1 1 1 4  17 15 o 176.1969 1.504230  310.6173       3.748217  309.3248       7.496434  311.9098       7.496434  175.8302 2.131726  176.5637 2.122869  -0.7335510     3.008460 
1 1 1 4  17 16 o 283.3620 1.862790  803.7180       7.464122  816.5942       14.92824  790.8415       14.92824  285.6341 2.613176  281.0899 2.655421  4.544159       3.725580 
1 1 1 4  17 17 o 96.53843 1.850394  93.83466       2.504197  79.58499       5.008393  108.0844       5.008393  89.15811 2.808714  103.9187 2.409764  -14.76064      3.700789 
1 1 1 4  17 18 o 245.2277 1.762848  602.3804       6.107008  570.0521       12.21402  634.7088       12.21402  238.6362 2.559129  251.8192 2.425156  -13.18303      3.525695 
1 1 1 4  17 19 o 177.2527 1.669415  314.4625       4.184432  319.1154       8.368864  309.8095       8.368864  178.5653 2.343363  175.9402 2.378326  2.625031       3.338830 
1 1 1 4  17 20 o 145.1769 1.573843  210.9341       3.231221  212.3235       6.462442  209.5447       6.462442  145.6554 2.218401  144.6984 2.233074  0.9570465      3.147685 
1 1 1 4  17 21 o 206.1492 1.579481  425.3903       4.604490  419.6711       9.208981  431.1096       9.208981  204.7620 2.248703  207.5363 2.218643  -2.774338      3.158962 
1 1 1 4  17 22 o 85.53561 2.208506  73.41335       2.665757  67.85564       5.331515  78.97105       5.331515  82.28686 3.239591  88.78438 3.002507  -6.497520      4.417013 
1 1 1 4  17 23 o 42.32539 4.624958  18.09484       2.762694  16.77004       5.525389  19.41964       5.525389  40.76037 6.777893  43.89040 6.294529  -3.130035      9.249915 
1 1 1 4  17 24 o 231.0891 1.616611  534.6702       5.283047  539.8725       10.56609  529.4679       10.56609  232.2147 2.275070  229.9635 2.297341  2.251175       3.233221 
1 1 1 4  17 25 o 174.8343 1.705625  306.1744       4.216744  300.9236       8.433488  311.4251       8.433488  173.3327 2.432746  176.3359 2.391313  -3.003250      3.411251 
1 1 1 4  17 26 o 128.6058 2.080681  165.9394       3.780529  174.4213       7.561058  157.4574       7.561058  131.9034 2.866133  125.3081 3.016986  6.595322       4.161361 
1 1 1 4  17 27 o 131.2574 2.281424  172.9996       4.232900  166.8603       8.465800  179.1389       8.465800  128.9188 3.283386  133.5961 3.168432  -4.677292      4.562848 
1 1 1 4  17 28 o 90.52592 3.562235  82.86467       4.556022  78.68024       9.112044  87.04910       9.112044  88.21474 5.164695  92.83710 4.907545  -4.622360      7.124470 
1 1 1 4  17 29 o 49.52947 7.122383  26.47986       4.895300  32.15065       9.790600  20.80906       9.790600  55.61758 8.801714  43.44136 11.20014  12.17622       14.24477 
1 1 1 4  17 30 o 55.18307 6.962847  32.81305       5.283047  37.28830       10.56609  28.33781       10.56609  59.69043 8.850744  50.67572 10.75125  9.014706       13.92569 
1 1 1 4  17 31 o 45.77711 12.02156  23.78179       11.14771  23.78179       11.14771  ?              ?         45.77711 12.02156  ?        ?         ?              ?        
1 1 1 4  17 32 o 71.15530 8.877818  53.79984       12.63408  53.79984       12.63408  ?              ?         71.15530 8.877818  ?        ?         ?              ?        
1 1 1 4  17 33 o 30.37691 12.73001  4.976081       13.02182  4.976081       13.02182  ?              ?         30.37691 12.73001  ?        ?         ?              ?        
1 1 1 4  17 34 o 37.13132 14.05090  14.89593       14.31431  14.89593       14.31431  ?              ?         37.13132 14.05090  ?        ?         ?              ?        
1 1 1 4  17 35 o 67.96976 13.69654  57.48343       17.96559  57.48343       17.96559  ?              ?         67.96976 13.69654  ?        ?         ?              ?        
1 1 1 4  17 36 o 71.44244 13.42919  64.39825       18.48259  64.39825       18.48259  ?              ?         71.44244 13.42919  ?        ?         ?              ?        
1 1 1 4  18 0  o 485.0728 5.387161  2355.916       52.24885  2355.916       52.24885  2355.916       52.24885  485.0728 5.387161  485.0728 5.387161  0.000000       0.000000 
1 1 1 4  18 1  o 180.0681 1.239523  324.7216       3.150441  347.9379       6.300881  301.5052       6.300881  186.5146 1.689112  173.6215 1.814545  12.89308       2.479047 
1 1 1 4  18 2  o 335.8432 1.942341  1128.439       9.225137  1122.656       18.45027  1134.223       18.45027  334.9821 2.753919  336.7043 2.739833  -1.722198      3.884682 
1 1 1 4  18 3  o 356.6490 2.133324  1272.714       10.75997  1277.043       21.51993  1268.384       21.51993  357.2560 3.011836  356.0420 3.022106  1.214020       4.266647 
1 1 1 4  18 4  o 528.8775 2.929062  2800.209       21.90768  2790.030       43.81536  2810.387       43.81536  527.9152 4.149848  529.8398 4.134775  -1.924561      5.858123 
1 1 1 4  18 5  o 281.5486 1.992460  793.1678       7.932648  805.5436       15.86530  780.7922       15.86530  283.7464 2.795682  279.3509 2.839672  4.395538       3.984919 
1 1 1 4  18 6  o 263.5620 1.930193  695.3427       7.189467  665.4377       14.37893  725.2476       14.37893  257.8888 2.787817  269.2353 2.670329  -11.34650      3.860386 
1 1 1 4  18 7  o 362.1725 2.595516  1313.960       13.28032  1382.575       26.56064  1245.345       26.56064  371.6452 3.573386  352.6998 3.765332  18.94540       5.191032 
1 1 1 4  18 8  o 63.06535 1.673758  39.90559       1.486362  35.64037       2.972723  44.17080       2.972723  59.68376 2.490396  66.44693 2.236916  -6.763172      3.347516 
1 1 1 4  18 9  o 333.8546 2.119116  1115.870       10.00063  1154.903       20.00126  1076.837       20.00126  339.7004 2.943956  328.0088 3.048891  11.69165       4.238233 
1 1 1 4  18 10 o 141.0234 1.329837  199.0755       2.649601  188.9295       5.299203  209.2216       5.299203  137.4261 1.928019  144.6207 1.832104  -7.194580      2.659673 
1 1 1 4  18 11 o 162.7686 1.417859  265.0571       3.263534  268.6761       6.527067  261.4381       6.527067  163.8803 1.991413  161.6569 2.018803  2.223389       2.835717 
1 1 1 4  18 12 o 225.3291 1.615080  508.6266       5.137642  473.8909       10.27528  543.3622       10.27528  217.6213 2.360817  233.0368 2.204648  -15.41551      3.230160 
1 1 1 4  18 13 o 255.2948 1.683428  652.4159       6.074697  628.0848       12.14939  676.7470       12.14939  250.5296 2.424742  260.0601 2.335881  -9.530563      3.366856 
1 1 1 4  18 14 o 57.61684 2.229780  33.52392       1.793328  39.71171       3.586656  27.33613       3.586656  62.98661 2.847157  52.24706 3.432400  10.73955       4.459560 
1 1 1 4  18 15 o 153.5923 1.420646  236.0407       3.085816  236.2023       6.171633  235.8792       6.171633  153.6449 2.008408  153.5397 2.009784  0.1052094      2.841291 
1 1 1 4  18 16 o 69.84328 2.160570  48.87222       2.132606  46.78808       4.265213  50.95636       4.265213  68.35126 3.120068  71.33529 2.989553  -2.984024      4.321140 
1 1 1 4  18 17 o 115.7743 1.717262  134.1765       2.811163  137.1007       5.622325  131.2522       5.622325  117.0372 2.401940  114.5114 2.454921  2.525818       3.434523 
1 1 1 4  18 18 o 268.1089 1.862054  719.5446       7.060219  718.6882       14.12044  720.4008       14.12044  267.9492 2.634910  268.2686 2.631773  -0.3193970     3.724108 
1 1 1 4  18 19 o 238.1487 1.645415  567.6771       5.541545  571.6031       11.08309  563.7512       11.08309  238.9730 2.318900  237.3245 2.335008  1.648514       3.290830 
1 1 1 4  18 20 o 64.87206 2.796199  42.34516       2.552665  37.51448       5.105330  47.17583       5.105330  61.14883 4.174511  68.59530 3.721341  -7.446468      5.592399 
1 1 1 4  18 21 o 160.5584 1.860093  258.4331       4.216744  275.3970       8.433488  241.4692       8.433488  165.8412 2.542640  155.2756 2.715651  10.56558       3.720185 
1 1 1 4  18 22 o 172.0610 1.699867  296.4161       4.135963  300.7944       8.271927  292.0378       8.271927  173.3333 2.386134  170.7887 2.421685  2.544617       3.399734 
1 1 1 4  18 23 o 24.86770 6.284614  5.347671       2.811163  4.297524       5.622325  6.397818       5.622325  23.61051 8.836053  26.12489 8.939219  -2.514378      12.56923 
1 1 1 4  18 24 o 94.81204 2.550312  90.39342       3.408938  82.20227       6.817877  98.58456       6.817877  90.49237 3.767101  99.13172 3.438797  -8.639351      5.100625 
1 1 1 4  18 25 o 90.68787 2.878030  83.47861       3.635124  100.0709       7.270248  66.88628       7.270248  99.83591 3.641099  81.53982 4.458097  18.29609       5.756060 
1 1 1 4  18 26 o 62.56451 4.396278  39.76018       3.877466  36.15736       7.754931  43.36299       7.754931  59.68523 6.496525  65.44379 5.924880  -5.758556      8.792556 
1 1 1 4  18 27 o 109.2014 2.726314  120.4438       4.184432  105.1439       8.368864  135.7436       8.368864  102.1961 4.094512  116.2068 3.600851  -14.01065      5.452628 
1 1 1 4  18 28 f 57.36915 5.823435  34.76794       4.523710  27.59463       9.047421  41.94125       9.047421  50.75976 9.255011  63.97854 7.070668  -13.21878      11.64687 
1 1 1 4  18 29 o 45.58549 7.168895  22.74780       4.507554  21.77843       9.015107  23.71717       9.015107  44.55091 10.31325  46.62008 9.960374  -2.069160      14.33779 
1 1 1 4  18 30 o 98.62976 3.688110  99.03693       5.137642  104.7562       10.27528  93.31767       10.27528  101.5291 5.060265  95.73039 5.366782  5.798729       7.376221 
1 1 1 4  18 31 o 39.76458 12.57512  17.86865       11.18003  17.86865       11.18003  ?              ?         39.76458 12.57512  ?        ?         ?              ?        
1 1 1 4  18 32 o 85.25146 5.520438  76.69304       6.624004  84.88419       13.24801  68.50189       13.24801  90.05557 7.355462  80.44736 8.233961  9.608215       11.04088 
1 1 1 4  18 33 o 29.44922 12.84117  2.003357       14.21737  2.003357       14.21737  ?              ?         29.44922 12.84117  ?        ?         ?              ?        
1 1 1 4  18 34 o 38.30259 14.78555  16.77004       16.09148  16.77004       16.09148  ?              ?         38.30259 14.78555  ?        ?         ?              ?        
1 1 1 4  18 35 o 36.03460 14.82487  13.66807       17.19010  13.66807       17.19010  ?              ?         36.03460 14.82487  ?        ?         ?              ?        
1 1 1 4  19 0  o 41.75206 5.324858  18.28871       4.329836  18.28871       4.329836  18.28871       4.329836  41.75206 5.324858  41.75206 5.324858  0.000000       0.000000 
1 1 1 4  19 1  o 449.9906 2.521531  2027.236       16.04301  2076.577       32.08603  1977.895       32.08603  455.4730 3.522276  444.5082 3.609161  10.96484       5.043061 
1 1 1 4  19 2  o 171.6025 1.219375  294.7197       2.956567  309.0986       5.913135  280.3408       5.913135  175.7921 1.681854  167.4129 1.766033  8.379211       2.438751 
1 1 1 4  19 3  o 133.5116 1.213755  179.0097       2.278011  201.5636       4.556022  156.4557       4.556022  141.9580 1.604708  125.0652 1.821459  16.89286       2.427509 
1 1 1 4  19 4  o 263.8287 1.688789  696.4090       6.300881  690.6736       12.60176  702.1444       12.60176  262.7417 2.398128  264.9156 2.378449  -2.173920      3.377578 
1 1 1 4  19 5  o 214.1714 1.461667  458.8981       4.426773  451.9186       8.853546  465.8775       8.853546  212.5420 2.082776  215.8008 2.051324  -3.258789      2.923335 
1 1 1 4  19 6  o 244.9896 2.007674  601.1688       6.947125  636.0659       13.89425  566.2715       13.89425  252.1118 2.755574  237.8674 2.920587  14.24435       4.015347 
1 1 1 4  19 7  o 193.4380 1.553373  374.3855       4.249056  380.2502       8.498112  368.5208       8.498112  194.9539 2.179518  191.9221 2.213948  3.031815       3.106745 
1 1 1 4  19 8  o 200.8512 1.576179  403.7250       4.475242  417.0861       8.950483  390.3639       8.950483  204.1774 2.191840  197.5251 2.265657  6.652222       3.152359 
1 1 1 4  19 9  o 439.2420 2.694799  1932.432       16.73773  1899.053       33.47546  1965.810       33.47546  435.4424 3.843844  443.0415 3.777914  -7.599091      5.389598 
1 1 1 4  19 10 o 134.5251 1.343370  181.1908       2.552665  170.9639       5.105330  191.4176       5.105330  130.7240 1.952713  138.3262 1.845395  -7.602158      2.686740 
1 1 1 4  19 11 o 55.14272 2.343844  30.47042       1.825640  32.18296       3.651280  28.75787       3.651280  56.69555 3.220077  53.58989 3.406688  3.105659       4.687687 
1 1 1 4  19 12 o 101.5405 1.428895  103.1567       2.051826  102.2035       4.103651  104.1100       4.103651  101.0711 2.030081  102.0099 2.011399  -0.9387512     2.857789 
1 1 1 4  19 13 o 81.30637 1.615551  66.53085       1.841796  56.54638       3.683592  76.51533       3.683592  75.16634 2.450294  87.44640 2.106200  -12.28007      3.231102 
1 1 1 4  19 14 o 167.2652 1.572403  280.1631       3.715904  294.3643       7.431809  265.9618       7.431809  171.5103 2.166579  163.0200 2.279416  8.490234       3.144805 
1 1 1 4  19 15 o 71.28564 2.299948  51.02098       2.310323  55.99707       4.620646  46.04491       4.620646  74.77589 3.089664  67.79541 3.407788  6.980476       4.599895 
1 1 1 4  19 16 o 60.07554 2.458865  36.39971       2.067982  30.47042       4.135963  42.32900       4.135963  55.14067 3.750375  65.01040 3.181001  -9.869724      4.917731 
1 1 1 4  19 17 o 109.3080 1.709164  119.8460       2.633445  131.0260       5.266891  108.6660       5.266891  114.4221 2.301519  104.1940 2.527443  10.22800       3.418327 
1 1 1 4  19 18 o 95.00633 2.081050  90.42572       2.795006  87.53378       5.590013  93.31767       5.590013  93.48437 2.989812  96.52831 2.895530  -3.043938      4.162099 
1 1 1 4  19 19 o 111.3561 1.867344  124.1758       2.940411  126.2438       5.880823  122.1078       5.880823  112.2847 2.618711  110.4276 2.662751  1.857094       3.734688 
1 1 1 4  19 20 o 175.6129 1.674516  309.0825       4.152120  289.0005       8.304239  329.1645       8.304239  169.8951 2.443931  181.3306 2.289807  -11.43541      3.349032 
1 1 1 4  19 21 o 107.4932 2.061981  115.7585       3.134285  117.6165       6.268569  113.9006       6.268569  108.3574 2.892544  106.6290 2.939431  1.728424       4.123963 
1 1 1 4  19 22 o 75.77918 3.124618  58.09736       3.312002  67.92027       6.624004  48.27445       6.624004  82.26045 4.026238  69.29791 4.779368  12.96254       6.249237 
1 1 1 4  19 23 o 241.0949 1.763373  582.3953       6.010072  563.7512       12.02014  601.0395       12.02014  237.2284 2.533454  244.9615 2.453476  -7.733109      3.526746 
1 1 1 4  19 24 o 148.8159 1.969832  222.3242       4.135963  239.8212       8.271927  204.8271       8.271927  154.6947 2.673630  142.9372 2.893553  11.75751       3.939664 
1 1 1 4  19 25 o 128.4007 2.181822  165.5193       3.958246  157.3605       7.916492  173.6781       7.916492  125.2236 3.160942  131.5778 3.008293  -6.354202      4.363643 
1 1 1 4  19 26 o 209.1704 1.883923  439.5430       5.557701  402.2548       11.11540  476.8313       11.11540  200.2570 2.775284  218.0838 2.548425  -17.82674      3.767847 
1 1 1 4  19 27 f 35.88089 5.596152  5.638482       4.572178  32.66764       9.144357  -21.39068      9.144357  56.26368 8.126341  15.49810 7.696119  40.76558       11.19230 
1 1 1 4  19 28 o 114.8613 3.209827  134.3865       5.153798  111.1863       10.30760  157.5867       10.30760  104.7621 4.919528  124.9605 4.124342  -20.19842      6.419653 
1 1 1 4  19 29 o 21.25624 9.953306  -8.982796      10.56609  -8.982796      10.56609  ?              ?         21.25624 9.953306  ?        ?         ?              ?        
1 1 1 4  19 30 o 86.53879 5.175015  77.98553       6.300881  69.21276       12.60176  86.75829       12.60176  81.47010 7.733981  91.60748 6.878130  -10.13738      10.35003 
1 1 1 4  19 31 o 44.03027 13.74502  23.03861       13.40957  23.03861       13.40957  ?              ?         44.03027 13.74502  ?        ?         ?              ?        
1 1 1 4  19 32 o 70.56267 10.16587  54.70458       14.34662  54.70458       14.34662  ?              ?         70.56267 10.16587  ?        ?         ?              ?        
1 1 1 4  19 33 o 30.76863 13.15369  4.717583       14.37893  4.717583       14.37893  ?              ?         30.76863 13.15369  ?        ?         ?              ?        
1 1 1 4  19 34 o 54.11131 14.63547  38.61309       16.22073  38.61309       16.22073  ?              ?         54.11131 14.63547  ?        ?         ?              ?        
1 1 1 4  20 0  o 293.0259 3.629159  859.6018       21.26144  859.6018       21.26144  859.6018       21.26144  293.0259 3.629159  293.0259 3.629159  0.000000       0.000000 
1 1 1 4  20 1  o 317.7901 1.883902  1010.694       8.465800  993.7945       16.93160  1027.593       16.93160  315.1312 2.686437  320.4490 2.641856  -5.317749      3.767804 
1 1 1 4  20 2  o 370.6008 2.143400  1375.143       11.22849  1423.644       22.45699  1326.643       22.45699  377.1443 2.977241  364.0573 3.084266  13.08701       4.286800 
1 1 1 4  20 3  o 168.6780 1.288383  284.8483       3.069660  301.0529       6.139321  268.6438       6.139321  173.4814 1.769446  163.8746 1.873176  9.606796       2.576767 
1 1 1 4  20 4  o 166.4885 1.302396  278.0627       3.053504  248.5779       6.107008  307.5476       6.107008  157.6336 1.937090  175.3434 1.741442  -17.70985      2.604791 
1 1 1 4  20 5  o 79.55659 1.753864  63.38041       1.971045  66.85397       3.942090  59.90684       3.942090  81.73968 2.411369  77.37352 2.547441  4.366158       3.507728 
1 1 1 4  20 6  o 348.0362 2.156626  1212.548       10.61456  1202.047       21.22912  1223.050       21.22912  346.5275 3.063123  349.5448 3.036681  -3.017334      4.313253 
1 1 1 4  20 7  o 145.3325 1.831598  211.3865       3.764373  213.4222       7.528745  209.3508       7.528745  146.0328 2.577758  144.6321 2.602723  1.400681       3.663196 
1 1 1 4  20 8  o 164.9435 1.683034  272.2466       3.925934  272.4889       7.851868  272.0042       7.851868  165.0170 2.379109  164.8701 2.381229  0.1469421      3.366068 
1 1 1 4  20 9  o 181.1190 1.514787  328.3567       3.877466  342.0248       7.754931  314.6887       7.754931  184.8923 2.097149  177.3458 2.186387  7.546463       3.029575 
1 1 1 4  20 10 o 187.4304 1.482955  351.7831       3.925934  331.5556       7.851868  372.0105       7.851868  182.0344 2.156699  192.8264 2.035995  -10.79199      2.965911 
1 1 1 4  20 11 o 185.4065 1.497650  344.0282       3.925934  335.2069       7.851868  352.8494       7.851868  183.0276 2.144995  187.7854 2.090649  -4.757797      2.995299 
1 1 1 4  20 12 o 118.2010 1.633748  139.8473       2.730382  136.4222       5.460764  143.2724       5.460764  116.7522 2.338614  119.6498 2.281977  -2.897697      3.267497 
1 1 1 4  20 13 o 141.4000 1.624218  200.1257       3.247378  204.4394       6.494755  195.8120       6.494755  142.9254 2.272079  139.8747 2.321634  3.050690       3.248435 
1 1 1 4  20 14 o 82.44868 1.817154  68.09799       2.116450  64.39825       4.232900  71.79774       4.232900  80.20502 2.638800  84.69235 2.498986  -4.487328      3.634308 
1 1 1 4  20 15 o 85.51462 1.840757  73.47797       2.213387  82.52539       4.426773  64.43055       4.426773  90.80460 2.437527  80.22464 2.758986  10.57996       3.681514 
1 1 1 4  20 16 o 93.28511 2.110969  87.27529       2.778851  93.89929       5.557701  80.65129       5.557701  96.83552 2.869661  89.73470 3.096740  7.100815       4.221937 
1 1 1 4  20 17 o 211.1147 1.613063  446.2155       4.814519  458.8981       9.629039  433.5329       9.629039  214.1185 2.248531  208.1111 2.313438  6.007401       3.226126 
1 1 1 4  20 18 o 150.1072 1.720036  225.5877       3.651280  223.9236       7.302560  227.2518       7.302560  149.5529 2.441464  150.6615 2.423499  -1.108597      3.440072 
1 1 1 4  20 19 o 58.87391 3.345792  35.01028       2.762694  40.16408       5.525389  29.85648       5.525389  63.25089 4.367835  54.49693 5.069450  8.753960       6.691585 
1 1 1 4  20 20 o 168.6657 1.686873  285.6238       4.006714  255.4281       8.013429  315.8196       8.013429  159.7143 2.508676  177.6170 2.255817  -17.90274      3.373746 
1 1 1 4  20 21 o 91.98662 2.775472  85.54659       3.570500  70.95763       7.140999  100.1356       7.140999  84.05668 4.247729  99.91655 3.573482  -15.85987      5.550943 
1 1 1 4  20 22 o 52.30148 5.460270  28.58015       3.845154  21.74612       7.690307  35.41418       7.690307  45.43319 8.776536  59.16977 6.498509  -13.73658      10.92054 
1 1 1 4  20 23 o 108.8149 2.234335  119.0705       3.425095  131.0907       6.850189  107.0504       6.850189  114.3381 2.995585  103.2917 3.315944  11.04642       4.468670 
1 1 1 4  20 24 o 53.36337 5.745267  31.37516       3.893622  46.40034       7.787243  16.34998       7.787243  67.71833 5.749731  39.00840 9.948516  28.70993       11.49053 
1 1 1 4  20 25 o 135.7882 2.560256  185.4721       4.911457  195.1658       9.822913  175.7784       9.822913  139.3576 3.524355  132.2188 3.714643  7.138809       5.120512 
1 1 1 4  20 26 o 159.0985 2.305248  254.4425       5.186110  249.7088       10.37222  259.1763       10.37222  157.6108 3.290453  160.5862 3.229487  -2.975342      4.610496 
1 1 1 4  20 27 o 176.1200 1.965634  311.4897       4.895300  316.7566       9.790600  306.2229       9.790600  177.6152 2.756126  174.6248 2.803326  2.990494       3.931268 
1 1 1 4  20 28 o 18.17251 8.616063  -9.370542      8.433488  -9.370542      8.433488  ?              ?         18.17251 8.616063  ?        ?         ?              ?        
1 1 1 4  20 29 o 121.1901 3.485870  149.5894       5.961604  160.6886       11.92321  138.4901       11.92321  125.7694 4.740107  116.6109 5.112391  9.158524       6.971740 
1 1 1 4  20 30 o 49.84917 12.17666  28.91943       12.05246  28.91943       12.05246  ?              ?         49.84917 12.17666  ?        ?         ?              ?        
1 1 1 4  20 31 o 84.69894 7.629898  75.61058       12.92488  75.61058       12.92488  ?              ?         84.69894 7.629898  ?        ?         ?              ?        
1 1 1 4  20 32 o 43.15751 14.51883  22.94167       14.83131  22.94167       14.83131  ?              ?         43.15751 14.51883  ?        ?         ?              ?        
1 1 1 4  20 33 o 97.90147 7.871652  103.0113       15.41293  103.0113       15.41293  ?              ?         97.90147 7.871652  ?        ?         ?              ?        
1 1 1 4  20 34 o 26.63015 12.31274  -4.652959      15.47755  -4.652959      15.47755  ?              ?         26.63015 12.31274  ?        ?         ?              ?        
1 1 1 4  21 0  o 48.28735 4.488923  23.94335       4.265213  23.94335       4.265213  23.94335       4.265213  48.28735 4.488923  48.28735 4.488923  0.000000       0.000000 
1 1 1 4  21 1  o 124.7990 1.346189  155.8580       2.374948  161.0118       4.749896  150.7042       4.749896  126.8639 1.872044  122.7342 1.935033  4.129684       2.692379 
1 1 1 4  21 2  o 158.1929 1.250881  250.5489       2.795006  264.8955       5.590013  236.2023       5.590013  162.7274 1.717600  153.6584 1.818974  9.069046       2.501763 
1 1 1 4  21 3  o 148.4691 1.295911  221.7587       2.698070  254.8465       5.396140  188.6710       5.396140  159.6120 1.690393  137.3261 1.964717  22.28592       2.591822 
1 1 1 4  21 4  o 74.14805 1.696810  55.06002       1.777172  51.95804       3.554343  58.16198       3.554343  72.05630 2.466366  76.23979 2.331029  -4.183487      3.393620 
1 1 1 4  21 5  o 106.0517 1.529917  112.5434       2.294167  110.1200       4.588334  114.9669       4.588334  104.9092 2.186813  107.1943 2.140195  -2.285126      3.059834 
1 1 1 4  21 6  f 206.0552 1.647557  425.0187       4.798364  408.5233       9.596727  441.5141       9.596727  202.0526 2.374810  210.0579 2.284306  -8.005310      3.295114 
1 1 1 4  21 7  o 174.5913 1.420935  305.1242       3.505875  318.5338       7.011751  291.7147       7.011751  178.4316 1.964829  170.7510 2.053209  7.680557       2.841869 
1 1 1 4  21 8  o 122.5604 1.684952  150.7527       2.908099  166.7310       5.816198  134.7742       5.816198  129.0790 2.252961  116.0419 2.506078  13.03713       3.369905 
1 1 1 4  21 9  o 149.0205 1.426745  222.2919       3.005036  231.1293       6.010072  213.4545       6.010072  151.9857 1.977183  146.0554 2.057463  5.930313       2.853491 
1 1 1 4  21 10 o 163.0555 1.479896  266.2365       3.408938  280.4054       6.817877  252.0676       6.817877  167.4004 2.036399  158.7107 2.147894  8.689621       2.959792 
1 1 1 4  21 11 o 106.6294 1.574964  113.7875       2.374948  112.9635       4.749896  114.6114       4.749896  106.2430 2.235391  107.0158 2.219250  -0.7727356     3.149928 
1 1 1 4  21 12 o 167.9738 1.627923  282.6672       3.861310  264.7663       7.722619  300.5682       7.722619  162.6453 2.374068  173.3023 2.228077  -10.65698      3.255845 
1 1 1 4  21 13 o 34.51473 4.368989  12.27864       2.067982  10.17835       4.135963  14.37893       4.135963  31.19141 6.817788  37.83805 5.465349  -6.646645      8.737979 
1 1 1 4  21 14 o 244.7021 1.616521  599.5854       5.590013  572.9925       11.18003  626.1784       11.18003  239.2684 2.336294  250.1358 2.234791  -10.86748      3.233042 
1 1 1 4  21 15 o 182.5398 1.578259  333.6721       4.071339  319.0508       8.142678  348.2934       8.142678  178.5349 2.280417  186.5448 2.182499  -8.009903      3.156518 
1 1 1 4  21 16 o 96.87533 1.981364  93.99622       2.714226  95.57951       5.428452  92.41293       5.428452  97.69251 2.778336  96.05814 2.825607  1.634369       3.962727 
1 1 1 4  21 17 o 98.20391 2.060759  96.66199       2.859631  101.2019       5.719262  92.12212       5.719262  100.5154 2.844969  95.89246 2.982123  4.622894       4.121518 
1 1 1 4  21 18 o 286.6042 1.925328  822.6852       7.803400  813.9446       15.60680  831.4257       15.60680  285.0794 2.737273  288.1291 2.708300  -3.049683      3.850656 
1 1 1 4  21 19 f 49.88363 4.836287  25.15506       3.408938  26.33446       6.817877  23.97566       6.817877  51.06577 6.675584  48.70148 6.999662  2.364296       9.672574 
1 1 1 4  21 20 o 182.0913 1.700212  332.0564       4.378305  331.1032       8.756610  333.0097       8.756610  181.8296 2.407917  182.3531 2.401004  -0.5234833     3.400424 
1 1 1 4  21 21 o 241.4020 1.670698  583.6878       5.703105  574.2850       11.40621  593.0907       11.40621  239.4545 2.381708  243.3496 2.343586  -3.895081      3.341396 
1 1 1 4  21 22 o 124.1241 1.960422  154.4362       3.441251  153.6446       6.882501  155.2279       6.882501  123.8052 2.779569  124.4430 2.765324  -0.6377869     3.920844 
1 1 1 4  21 23 o 164.6994 2.249163  272.4243       5.234579  284.9291       10.46916  259.9194       10.46916  168.4956 3.106656  160.9031 3.253249  7.592499       4.498326 
1 1 1 4  21 24 o 23.79892 6.963317  -1.308644      4.265213  -9.855226      8.530425  7.237936       8.530425  18.28266 8.666940  29.31518 10.90116  -11.03252      13.92663 
1 1 1 4  21 25 o 94.00464 3.089711  89.69871       4.071339  103.2698       8.142678  76.12758       8.142678  101.2230 4.022150  86.78630 4.691223  14.43667       6.179422 
1 1 1 4  21 26 o 125.3223 2.814727  158.6530       4.976081  171.5132       9.952163  145.7927       9.952163  130.4532 3.814457  120.1914 4.140129  10.26174       5.629454 
1 1 1 4  21 27 f 59.41767 7.178357  36.44818       8.530425  36.44818       8.530425  ?              ?         59.41767 7.178357  ?        ?         ?              ?        
1 1 1 4  21 28 o 109.4115 4.001274  122.6410       6.171633  133.6433       12.34327  111.6387       12.34327  114.4395 5.392924  104.3836 5.912457  10.05590       8.002548 
1 1 1 4  21 29 o 118.3425 4.199245  144.1933       7.027907  143.8540       14.05581  144.5325       14.05581  118.1991 5.945819  118.4858 5.931433  -0.2866821     8.398491 
1 1 1 4  21 30 o 78.19720 5.002905  64.39825       5.460764  52.99203       10.92153  75.80446       10.92153  70.90397 7.701634  85.49044 6.387573  -14.58647      10.00581 
1 1 1 4  21 31 o 85.02213 6.574773  75.44902       11.18003  75.44902       11.18003  ?              ?         85.02213 6.574773  ?        ?         ?              ?        
1 1 1 4  21 32 o 40.54701 13.91894  20.45363       13.63575  20.45363       13.63575  ?              ?         40.54701 13.91894  ?        ?         ?              ?        
1 1 1 4  21 33 o 39.28273 14.34054  19.61351       14.66974  19.61351       14.66974  ?              ?         39.28273 14.34054  ?        ?         ?              ?        
1 1 1 4  22 0  o 82.46490 2.966702  68.30801       4.879144  68.30801       4.879144  68.30801       4.879144  82.46490 2.966702  82.46490 2.966702  0.000000       0.000000 
1 1 1 4  22 1  o 96.56488 1.613266  93.47924       2.197231  101.3634       4.394461  85.59505       4.394461  100.6472 2.183102  92.48256 2.375833  8.164642       3.226533 
1 1 1 4  22 2  o 127.4209 1.256907  162.5789       2.261855  172.3857       4.523710  152.7721       4.523710  131.2691 1.723067  123.5728 1.830383  7.696350       2.513814 
1 1 1 4  22 3  o 390.5664 2.278587  1527.641       12.58561  1531.890       25.17121  1523.392       25.17121  391.1104 3.217917  390.0225 3.226893  1.087952       4.557173 
1 1 1 4  22 4  o 35.79173 4.216203  13.23185       2.051826  15.96223       4.103651  10.50147       4.103651  39.87693 5.145394  31.70653 6.680598  8.170408       8.432406 
1 1 1 4  22 5  o 146.5248 1.434938  214.8601       2.972723  220.3047       5.945447  209.4154       5.945447  148.3827 2.003416  144.6669 2.054875  3.715820       2.869875 
1 1 1 4  22 6  o 328.2987 2.071322  1079.486       9.612884  1043.846       19.22577  1115.127       19.22577  322.8707 2.977317  333.7268 2.880465  -10.85608      4.142643 
1 1 1 4  22 7  o 114.8853 1.421036  132.6255       2.294167  115.4515       4.588334  149.7994       4.588334  107.4109 2.135880  122.3597 1.874938  -14.94878      2.842072 
1 1 1 4  22 8  o 111.3453 1.570517  124.1112       2.471884  128.4734       4.943769  119.7491       4.943769  113.3042 2.181636  109.3865 2.259771  3.917679       3.141035 
1 1 1 4  22 9  o 45.90120 3.363449  21.26143       2.164918  18.09484       4.329836  24.42803       4.329836  42.45184 5.099705  49.35056 4.386817  -6.898720      6.726897 
1 1 1 4  22 10 o 99.88345 1.853984  99.90936       2.617289  95.90264       5.234579  103.9161       5.234579  97.87775 2.674039  101.8891 2.568762  -4.011398      3.707968 
1 1 1 4  22 11 o 63.81242 2.388760  40.87495       2.148762  44.65548       4.297524  37.09442       4.297524  66.77464 3.217932  60.85021 3.531233  5.924435       4.777519 
1 1 1 4  22 12 o 70.75301 2.069849  50.18087       2.067982  53.34747       4.135963  47.01427       4.135963  72.99079 2.833209  68.51523 3.018281  4.475563       4.139697 
1 1 1 4  22 13 o 51.58462 3.244271  27.01301       2.326479  21.32606       4.652959  32.69996       4.652959  46.07236 5.049620  57.09687 4.074618  -11.02451      6.488542 
1 1 1 4  22 14 o 85.58574 2.391269  73.72031       2.875787  83.30089       5.751574  64.13975       5.751574  91.18279 3.153870  79.98868 3.595243  11.19411       4.782538 
1 1 1 4  22 15 o 166.4430 1.681600  277.3519       3.958246  277.8527       7.916492  276.8510       7.916492  166.5935 2.375991  166.2926 2.380291  0.3009033      3.363201 
1 1 1 4  22 16 f 27.48953 5.750298  7.771088       2.391104  7.657995       4.782208  7.884180       4.782208  27.32151 8.145124  27.65754 8.119152  -0.3360310     11.50060 
1 1 1 4  22 17 o 291.2955 2.004469  850.1021       8.255772  870.1033       16.51154  830.1007       16.51154  294.7286 2.801143  287.8623 2.867958  6.866302       4.008938 
1 1 1 4  22 18 o 158.0089 1.779065  250.0804       3.974402  243.4079       7.948804  256.7529       7.948804  155.8974 2.549370  160.1203 2.482136  -4.222839      3.558130 
1 1 1 4  22 19 o 76.90195 2.795293  59.42217       3.037348  62.29795       6.074697  56.54638       6.074697  78.77172 3.855886  75.03217 4.048061  3.739555       5.590587 
1 1 1 4  22 20 o 148.6031 1.952732  221.3225       4.103651  219.2061       8.207302  223.4390       8.207302  147.8910 2.774782  149.3152 2.748315  -1.424225      3.905464 
1 1 1 4  22 21 o 198.0882 1.846066  393.3204       5.169954  404.5812       10.33991  382.0596       10.33991  200.9306 2.573005  195.2458 2.647921  5.684753       3.692132 
1 1 1 4  22 22 o 178.9144 1.768729  320.8764       4.475242  319.1154       8.950483  322.6375       8.950483  178.4222 2.508231  179.4065 2.494470  -0.9842834     3.537458 
1 1 1 4  22 23 f 82.54272 3.501581  68.84118       4.087495  68.69577       8.174990  68.98658       8.174990  82.45464 4.957265  82.63080 4.946697  -0.1761551     7.003163 
1 1 1 4  22 24 o 46.59393 6.041144  23.16786       3.845154  17.70709       7.690307  28.62862       7.690307  40.37858 9.641872  52.80928 7.281208  -12.43070      12.08229 
1 1 1 4  22 25 o 42.55184 6.615764  19.24192       4.652959  1.583298       9.305918  36.90055       9.305918  25.34589 10.69794  59.75779 7.786364  -34.41190      13.23153 
1 1 1 4  22 26 o 63.90440 6.653959  44.20311       5.703105  55.12463       11.40621  33.28158       11.40621  72.85823 7.827676  54.95056 10.76235  17.90767       13.30792 
1 1 1 4  22 27 o 64.39611 7.250617  43.00756       9.338230  43.00756       9.338230  ?              ?         64.39611 7.250617  ?        ?         ?              ?        
1 1 1 4  22 28 o 64.20569 7.372772  43.10449       9.467479  43.10449       9.467479  ?              ?         64.20569 7.372772  ?        ?         ?              ?        
1 1 1 4  22 29 o 39.66673 12.11972  18.25640       10.50147  18.25640       10.50147  ?              ?         39.66673 12.11972  ?        ?         ?              ?        
1 1 1 4  22 30 o 68.67146 8.257860  50.40705       11.34159  50.40705       11.34159  ?              ?         68.67146 8.257860  ?        ?         ?              ?        
1 1 1 4  22 31 o 82.23912 7.386626  72.02392       12.14939  72.02392       12.14939  ?              ?         82.23912 7.386626  ?        ?         ?              ?        
1 1 1 4  22 32 o 38.24729 13.95696  18.19178       13.89425  18.19178       13.89425  ?              ?         38.24729 13.95696  ?        ?         ?              ?        
1 1 1 4  22 33 o 42.80779 13.59349  24.81578       13.05413  24.81578       13.05413  ?              ?         42.80779 13.59349  ?        ?         ?              ?        
1 1 1 4  23 0  o 45.11524 5.203084  21.19681       4.588334  21.19681       4.588334  21.19681       4.588334  45.11524 5.203084  45.11524 5.203084  0.000000       0.000000 
1 1 1 4  23 1  o 157.3962 1.386853  247.9478       3.085816  255.9450       6.171633  239.9505       6.171633  159.9367 1.929399  154.8557 1.992705  5.080978       2.773707 
1 1 1 4  23 2  o 172.2558 1.406783  297.0139       3.425095  308.4847       6.850189  285.5430       6.850189  175.5854 1.950672  168.9262 2.027569  6.659195       2.813566 
1 1 1 4  23 3  o 108.5274 1.442133  117.8588       2.213387  118.2950       4.426773  117.4226       4.426773  108.7283 2.035704  108.3264 2.043257  0.4019394      2.884266 
1 1 1 4  23 4  o 211.4413 1.658799  447.4757       4.959925  452.8557       9.919850  442.0957       9.919850  212.7135 2.331739  210.1691 2.359969  2.544434       3.317599 
1 1 1 4  23 5  f 261.2549 1.836567  683.2579       6.785565  682.5955       13.57113  683.9203       13.57113  261.1281 2.598557  261.3817 2.596037  -0.2535400     3.673134 
1 1 1 4  23 6  o 126.6691 1.601185  160.8987       2.859631  175.3261       5.719262  146.4713       5.719262  132.3641 2.160429  120.9742 2.363835  11.38984       3.202369 
1 1 1 4  23 7  o 84.46086 1.745823  71.42615       2.084138  68.66346       4.168275  74.18884       4.168275  82.82537 2.516304  86.09635 2.420704  -3.270981      3.491646 
1 1 1 4  23 8  o 133.8751 1.629883  179.3651       3.085816  179.8175       6.171633  178.9127       6.171633  134.0441 2.302091  133.7061 2.307909  0.3379059      3.259765 
1 1 1 4  23 9  o 76.14915 2.400485  58.09736       2.584977  58.77591       5.169954  57.41880       5.169954  76.59469 3.374878  75.70361 3.414603  0.8910828      4.800970 
1 1 1 4  23 10 o 111.2248 1.752095  124.6121       2.730382  105.1116       5.460764  144.1125       5.460764  102.4586 2.664864  119.9910 2.275489  -17.53243      3.504190 
1 1 1 4  23 11 o 89.36655 1.939612  80.23123       2.439572  71.18382       4.879144  89.27864       4.879144  84.30458 2.893760  94.42853 2.583512  -10.12395      3.879224 
1 1 1 4  23 12 o 16.37640 5.201595  -4.039027      2.665757  -8.562737      5.331515  0.4846832      5.331515  13.45715 6.505035  19.29565 8.118552  -5.838503      10.40319 
1 1 1 4  23 13 o 149.9162 1.754074  225.1515       3.715904  214.7793       7.431809  235.5237       7.431809  146.4568 2.537201  153.3755 2.422750  -6.918686      3.508148 
1 1 1 4  23 14 o 149.9484 1.702174  225.3938       3.602812  209.4478       7.205624  241.3399       7.205624  144.6313 2.491033  155.2656 2.320418  -10.63437      3.404348 
1 1 1 4  23 15 o 160.0516 1.641739  256.4621       3.715904  258.8855       7.431809  254.0386       7.431809  160.8087 2.310761  159.2945 2.332726  1.514145       3.283478 
1 1 1 4  23 16 f 125.4787 2.182487  158.5399       3.845154  180.3345       7.690307  136.7453       7.690307  134.1633 2.866025  116.7942 3.292248  17.36914       4.364974 
1 1 1 4  23 17 o 20.59737 5.906495  -0.3877466     3.005036  5.493076       6.010072  -6.268569      6.010072  25.37379 9.187183  15.82095 7.425791  9.552840       11.81299 
1 1 1 4  23 18 o 133.5233 1.930110  178.9612       3.635124  164.0814       7.270248  193.8410       7.270248  127.9513 2.841022  139.0953 2.613406  -11.14397      3.860220 
1 1 1 4  23 19 o 229.7226 1.651421  528.6924       5.363828  541.8759       10.72766  515.5091       10.72766  232.5920 2.306110  226.8532 2.364449  5.738800       3.302842 
1 1 1 4  23 20 o 80.53572 3.603059  65.44839       4.103651  65.10911       8.207302  65.78767       8.207302  80.32509 5.108804  80.74636 5.082150  -0.4212723     7.206117 
1 1 1 4  23 21 o 83.93518 3.303565  71.18380       3.909778  77.45238       7.819556  64.91524       7.819556  87.66936 4.459686  80.20101 4.874974  7.468346       6.607131 
1 1 1 4  23 22 o 114.3300 2.588732  131.5269       4.184432  135.1620       8.368864  127.8917       8.368864  115.9198 3.609765  112.7403 3.711568  3.179497       5.177464 
1 1 1 4  23 23 o 37.10044 7.416977  14.92824       4.119807  18.06253       8.239614  11.79396       8.239614  40.65346 10.15338  33.54742 10.81458  7.106033       14.83395 
1 1 1 4  23 24 o 67.75070 4.715793  47.25661       4.491398  41.45657       8.982796  53.05666       8.982796  63.47028 7.076380  72.03114 6.235356  -8.560860      9.431586 
1 1 1 4  23 25 o 41.66191 10.38000  19.22577       8.627361  19.22577       8.627361  ?              ?         41.66191 10.38000  ?        ?         ?              ?        
1 1 1 4  23 26 o 168.7296 2.646117  287.9341       6.300881  309.2602       12.60176  266.6081       12.60176  175.0492 3.599492  162.4100 3.879614  12.63919       5.292235 
1 1 1 4  23 27 o 144.5274 2.871355  211.8873       5.864666  202.7914       11.72933  220.9832       11.72933  141.3807 4.148139  147.6742 3.971354  -6.293533      5.742710 
1 1 1 4  23 28 o 67.90952 7.517841  48.50064       10.21066  48.50064       10.21066  ?              ?         67.90952 7.517841  ?        ?         ?              ?        
1 1 1 4  23 29 o 40.62832 13.21042  19.71045       12.27864  19.71045       12.27864  ?              ?         40.62832 13.21042  ?        ?         ?              ?        
1 1 1 4  23 30 o 56.18788 11.79141  37.67604       12.82795  37.67604       12.82795  ?              ?         56.18788 11.79141  ?        ?         ?              ?        
1 1 1 4  23 31 o 76.82932 8.832000  65.20604       13.57113  65.20604       13.57113  ?              ?         76.82932 8.832000  ?        ?         ?              ?        
1 1 1 4  23 32 o 27.47271 12.44716  0.2261855      14.70206  0.2261855      14.70206  ?              ?         27.47271 12.44716  ?        ?         ?              ?        
1 1 1 4  24 0  o 177.3450 2.971721  314.9794       10.53378  314.9794       10.53378  314.9794       10.53378  177.3450 2.971721  177.3450 2.971721  0.000000       0.000000 
1 1 1 4  24 1  o 51.65276 2.813465  26.77067       2.051826  28.53168       4.103651  25.00965       4.103651  53.35743 3.845436  49.94809 4.107915  3.409332       5.626930 
1 1 1 4  24 2  o 188.9636 1.451435  357.3731       3.877466  367.9391       7.754931  346.8070       7.754931  191.7594 2.022048  186.1678 2.082780  5.591599       2.902869 
1 1 1 4  24 3  o 162.7112 1.418261  264.9117       3.263534  264.4109       6.527067  265.4125       6.527067  162.5573 2.007621  162.8651 2.003826  -0.3078156     2.836523 
1 1 1 4  24 4  o 126.9852 1.575602  161.4641       2.827319  168.8313       5.654637  154.0970       5.654637  129.8860 2.176769  124.0844 2.278545  5.801613       3.151204 
1 1 1 4  24 5  o 210.8138 1.522850  444.7938       4.539866  438.9615       9.079732  450.6261       9.079732  209.4305 2.167719  212.1971 2.139457  -2.766586      3.045699 
1 1 1 4  24 6  o 165.5452 1.435479  274.2661       3.360470  277.8850       6.720941  270.6471       6.720941  166.6382 2.016626  164.4521 2.043434  2.186111       2.870959 
1 1 1 4  24 7  o 149.9254 1.699301  225.0223       3.602812  227.4457       7.205624  222.5988       7.205624  150.7336 2.390185  149.1172 2.416094  1.616409       3.398602 
1 1 1 4  24 8  o 149.9289 1.623828  225.0869       3.441251  216.7503       6.882501  233.4234       6.882501  147.1487 2.338621  152.7090 2.253469  -5.560333      3.247656 
1 1 1 4  24 9  o 70.93330 2.685198  50.60093       2.681914  45.17247       5.363828  56.02938       5.363828  67.10685 3.996483  74.75974 3.587377  -7.652893      5.370396 
1 1 1 4  24 10 f 99.34549 1.864986  98.90769       2.617289  93.51155       5.234579  104.3038       5.234579  96.62965 2.708578  102.0613 2.564428  -5.431679      3.729971 
1 1 1 4  24 11 o 152.0804 1.564097  231.6785       3.360470  243.8603       6.720941  219.4969       6.720941  156.0854 2.152969  148.0753 2.269433  8.010056       3.128194 
1 1 1 4  24 12 o 216.8812 1.745371  471.2898       5.347671  446.2963       10.69534  496.2833       10.69534  211.1191 2.533011  222.6432 2.401902  -11.52408      3.490741 
1 1 1 4  24 13 o 33.86276 6.099103  12.10092       2.988880  8.595049       5.977760  15.60680       5.977760  29.18862 9.190195  38.53691 8.021006  -9.348291      12.19821 
1 1 1 4  24 14 o 102.2515 2.133970  104.7724       3.085816  104.3361       6.171633  105.2086       6.171633  102.0382 3.024178  102.4648 3.011587  -0.4266205     4.267940 
1 1 1 4  24 15 o 73.87023 3.049726  54.86614       3.182753  57.70961       6.365506  52.02267       6.365506  75.79488 4.199167  71.94559 4.423834  3.849289       6.099452 
1 1 1 4  24 16 o 183.3784 1.831746  336.9195       4.749896  342.4772       9.499791  331.3618       9.499791  184.8938 2.568986  181.8631 2.611798  3.030746       3.663492 
1 1 1 4  24 17 o 143.5560 1.979679  206.9921       4.006714  225.7008       8.013429  188.2833       8.013429  150.0722 2.669858  137.0398 2.923760  13.03238       3.959358 
1 1 1 4  24 18 o 112.7911 2.096695  127.5848       3.344314  128.9257       6.688628  126.2438       6.688628  113.3856 2.949506  112.1967 2.980761  1.188896       4.193390 
1 1 1 4  24 19 o 103.4314 2.919876  107.7774       4.265213  101.3311       8.530425  114.2237       8.530425  100.3152 4.251809  106.5477 4.003103  -6.232414      5.839752 
1 1 1 4  24 20 o 113.6136 2.547203  129.8790       4.087495  137.3915       8.174990  122.3664       8.174990  116.9199 3.495981  110.3074 3.705548  6.612404       5.094405 
1 1 1 4  24 21 o 48.93418 6.192910  26.12443       4.055182  36.35124       8.110365  15.89761       8.110365  59.63178 6.800372  38.23658 10.35198  21.39520       12.38582 
1 1 1 4  24 22 o 162.5629 2.255838  265.6872       5.186110  266.7373       10.37222  264.6370       10.37222  162.8859 3.183892  162.2399 3.196569  0.6459961      4.511676 
1 1 1 4  24 23 o 62.48381 5.004697  40.32564       4.410617  37.02979       8.821234  43.62149       8.821234  59.84645 7.369890  65.12117 6.772939  -5.274719      10.00939 
1 1 1 4  24 24 o 86.73046 4.099603  77.37160       4.976081  64.81830       9.952163  89.92488       9.952163  79.49350 6.259733  93.96742 5.295538  -14.47392      8.199206 
1 1 1 4  24 25 o 103.7769 3.787263  109.9908       5.557701  111.8003       11.11540  108.1813       11.11540  104.6487 5.310816  102.9051 5.400803  1.743629       7.574525 
1 1 1 4  24 26 o 85.58546 5.049167  77.25850       5.993915  93.89929       11.98783  60.61771       11.98783  95.30720 6.289048  75.86372 7.900899  19.44348       10.09833 
1 1 1 4  24 27 o 113.0368 4.495030  134.0957       7.044063  163.4998       14.08813  104.6916       14.08813  126.0433 5.588607  100.0304 7.041922  26.01286       8.990061 
1 1 1 4  24 28 o 82.78795 7.083962  72.02392       11.72933  72.02392       11.72933  ?              ?         82.78795 7.083962  ?        ?         ?              ?        
1 1 1 4  24 29 o 27.17043 12.05115  0.1615611      13.08645  0.1615611      13.08645  ?              ?         27.17043 12.05115  ?        ?         ?              ?        
1 1 1 4  24 30 o 38.71816 13.57180  18.83802       13.02182  18.83802       13.02182  ?              ?         38.71816 13.57180  ?        ?         ?              ?        
1 1 1 4  24 31 o 29.42406 12.54626  6.494755       13.02182  6.494755       13.02182  ?              ?         29.42406 12.54626  ?        ?         ?              ?        
1 1 1 4  25 0  o 80.26046 3.720981  64.91524       5.945447  64.91524       5.945447  64.91524       5.945447  80.26046 3.720981  80.26046 3.720981  0.000000       0.000000 
1 1 1 4  25 1  o 94.35966 1.805180  89.58562       2.391104  77.06464       4.782208  102.1066       4.782208  87.72495 2.725683  100.9944 2.367561  -13.26942      3.610359 
1 1 1 4  25 2  o 105.2660 1.673519  111.0248       2.488041  117.6165       4.976081  104.4331       4.976081  108.3970 2.295304  102.1350 2.436030  6.261932       3.347038 
1 1 1 4  25 3  o 162.4359 1.470026  264.0877       3.376626  268.1591       6.753253  260.0164       6.753253  163.6891 2.062829  161.1826 2.094907  2.506454       2.940051 
1 1 1 4  25 4  f 34.38543 5.316790  12.32711       2.584977  16.02686       5.169954  8.627361       5.169954  39.87164 6.483248  28.89922 8.428553  10.97242       10.63358 
1 1 1 4  25 5  o 132.4097 1.699870  175.5361       3.182753  172.5472       6.365506  178.5250       6.365506  131.2810 2.424382  133.5383 2.383401  -2.257309      3.399740 
1 1 1 4  25 6  o 25.37856 4.990686  6.236257       2.100294  11.01847       4.200588  1.454050       4.200588  32.45563 6.699818  18.30148 7.398665  14.15415       9.981373 
1 1 1 4  25 7  o 165.9744 1.597310  275.8170       3.748217  283.3135       7.496434  268.3206       7.496434  168.2327 2.227995  163.7161 2.289461  4.516617       3.194619 
1 1 1 4  25 8  o 166.6506 1.665987  278.0628       3.925934  273.1675       7.851868  282.9581       7.851868  165.1819 2.376734  168.1194 2.335207  -2.937454      3.331974 
1 1 1 4  25 9  o 92.09825 2.408141  85.06190       3.134285  88.76165       6.268569  81.36215       6.268569  94.10684 3.330560  90.08966 3.479073  4.017181       4.816282 
1 1 1 4  25 10 o 99.95667 2.046170  100.1032       2.891943  97.90601       5.783886  102.3005       5.783886  98.85758 2.925363  101.0558 2.861730  -2.198181      4.092340 
1 1 1 4  25 11 o 122.0033 1.967966  149.1855       3.392782  142.3030       6.785565  156.0680       6.785565  119.1827 2.846707  124.8240 2.718054  -5.641243      3.935931 
1 1 1 4  25 12 o 91.16035 2.137952  83.47859       2.746538  91.54050       5.493076  75.41670       5.493076  95.58218 2.873484  86.73853 3.166457  8.843651       4.275905 
1 1 1 4  25 13 o 27.61066 5.765992  7.835711       2.439572  9.532103       4.879144  6.139321       4.879144  30.08446 7.977458  25.13687 8.327475  4.947592       11.53198 
1 1 1 4  25 14 o 54.33801 3.975062  29.79186       3.053504  28.85481       6.107008  30.72892       6.107008  53.47576 5.710072  55.20025 5.531686  -1.724491      7.950123 
1 1 1 4  25 15 o 134.5557 2.124547  181.6593       4.039027  190.7067       8.078053  172.6118       8.078053  137.9177 2.928578  131.1938 3.078673  6.723923       4.249094 
1 1 1 4  25 16 o 49.51047 4.920708  24.91272       3.441251  26.30214       6.882501  23.52329       6.882501  50.91363 6.758997  48.10731 7.153281  2.806324       9.841416 
1 1 1 4  25 17 o 47.63377 5.164832  24.07260       3.263534  16.57616       6.527067  31.56903       6.527067  39.44230 8.516245  55.82523 5.845984  -16.38293      10.32966 
1 1 1 4  25 18 o 119.6627 2.319966  143.8055       3.925934  145.0495       7.851868  142.5615       7.851868  120.1825 3.266645  119.1429 3.295149  1.039604       4.639933 
1 1 1 4  25 19 o 59.83948 5.444764  38.66156       4.184432  23.58792       8.368864  53.73521       8.368864  46.92382 9.246801  72.75514 5.751390  -25.83132      10.88953 
1 1 1 4  25 20 o 47.56441 5.940253  23.79795       3.909778  25.07428       7.819556  22.52161       7.819556  49.28037 7.933743  45.84846 8.843197  3.431915       11.88051 
1 1 1 4  25 21 o 97.91368 3.601952  97.40517       4.976081  104.9501       9.952163  89.86027       9.952163  101.7665 4.889703  94.06085 5.290278  7.705666       7.203905 
1 1 1 4  25 22 o 27.25734 7.386796  3.974403       4.378305  11.27696       8.756610  -3.328158      8.756610  32.99655 11.15604  21.51813 9.685130  11.47842       14.77359 
1 1 1 4  25 23 o 51.99770 7.798773  28.17625       8.110365  28.17625       8.110365  ?              ?         51.99770 7.798773  ?        ?         ?              ?        
1 1 1 4  25 24 o 133.8497 2.811126  181.5300       5.315359  171.8040       10.63072  191.2560       10.63072  130.2165 4.081940  137.4828 3.866199  -7.266327      5.622252 
1 1 1 4  25 25 o 31.88911 11.46113  10.33991       9.338230  10.33991       9.338230  ?              ?         31.88911 11.46113  ?        ?         ?              ?        
1 1 1 4  25 26 o 82.58939 6.651068  71.11919       10.98615  71.11919       10.98615  ?              ?         82.58939 6.651068  ?        ?         ?              ?        
1 1 1 4  25 27 o 46.89921 12.43709  26.39908       11.85858  26.39908       11.85858  ?              ?         46.89921 12.43709  ?        ?         ?              ?        
1 1 1 4  25 28 o 95.95135 6.886665  97.29208       13.21570  97.29208       13.21570  ?              ?         95.95135 6.886665  ?        ?         ?              ?        
1 1 1 4  25 29 o 34.15582 12.93898  13.15107       12.14939  13.15107       12.14939  ?              ?         34.15582 12.93898  ?        ?         ?              ?        
1 1 1 4  25 30 f 30.87756 13.01239  8.336551       13.73269  8.336551       13.73269  ?              ?         30.87756 13.01239  ?        ?         ?              ?        
1 1 1 4  26 0  o 142.6360 3.152279  203.9547       8.982796  203.9547       8.982796  203.9547       8.982796  142.6360 3.152279  142.6360 3.152279  0.000000       0.000000 
1 1 1 4  26 1  o 95.83802 1.872333  92.00903       2.536509  95.22410       5.073017  88.79396       5.073017  97.51537 2.601138  94.16068 2.693809  3.354691       3.744666 
1 1 1 4  26 2  o 148.1404 1.736819  219.8685       3.635124  231.0646       7.270248  208.6723       7.270248  151.9193 2.392799  144.3615 2.518070  7.557800       3.473638 
1 1 1 4  26 3  o 204.4483 1.615096  418.4755       4.669115  410.3005       9.338230  426.6505       9.338230  202.4490 2.306316  206.4476 2.261647  -3.998550      3.230192 
1 1 1 4  26 4  o 117.2794 1.922576  137.9247       3.182753  147.6668       6.365506  128.1826       6.365506  121.4328 2.621000  113.1260 2.813459  8.306770       3.845152 
1 1 1 4  26 5  o 126.4821 1.783648  160.4463       3.182753  173.2904       6.365506  147.6022       6.365506  131.5595 2.419250  121.4046 2.621608  10.15488       3.567296 
1 1 1 4  26 6  o 156.5456 1.594331  245.6859       3.522031  264.3139       7.044063  227.0579       7.044063  162.4953 2.167466  150.5959 2.338730  11.89940       3.188662 
1 1 1 4  26 7  o 28.66678 6.056159  8.304238       2.730382  11.18003       5.460764  5.428452       5.460764  32.56653 8.345956  24.76703 8.777999  7.799500       12.11232 
1 1 1 4  26 8  o 103.3010 2.200894  106.9534       3.215065  105.5317       6.430130  108.3752       6.430130  102.6129 3.133199  103.9892 3.091730  -1.376305      4.401787 
1 1 1 4  26 9  o 256.0049 1.633326  656.2610       5.913135  663.2082       11.82627  649.3140       11.82627  257.3617 2.297597  254.6481 2.322081  2.713669       3.266652 
1 1 1 4  26 10 o 47.36252 4.022556  22.78011       2.665757  26.56064       5.331515  18.99958       5.331515  51.35358 5.190987  43.37147 6.146339  7.982109       8.045113 
1 1 1 4  26 11 o 232.1131 1.643958  539.5817       5.396140  533.3130       10.79228  545.8502       10.79228  230.7628 2.338393  233.4634 2.311343  -2.700653      3.287915 
1 1 1 4  26 12 f 56.20699 3.873498  32.03756       3.053504  27.33613       6.107008  36.73899       6.107008  52.02474 5.869331  60.38923 5.056372  -8.364487      7.746996 
1 1 1 4  26 13 o 89.58839 2.220168  80.53819       2.811163  77.29082       5.622325  83.78557       5.622325  87.77600 3.202655  91.40077 3.075644  -3.624771      4.440337 
1 1 1 4  26 14 o 114.3202 2.071129  131.1714       3.344314  138.6840       6.688628  123.6588       6.688628  117.6060 2.843659  111.0345 3.011960  6.571518       4.142258 
1 1 1 4  26 15 o 102.9353 2.196750  107.0342       3.166597  89.89259       6.333194  124.1758       6.333194  94.60890 3.347039  111.2617 2.846080  -16.65280      4.393500 
1 1 1 4  26 16 o 73.66275 3.569380  54.83383       3.715904  57.12799       7.431809  52.53966       7.431809  75.21996 4.940051  72.10555 5.153424  3.114418       7.138759 
1 1 1 4  26 17 o 29.34093 6.509447  7.480277       3.489719  -0.2908099     6.979438  15.25136       6.979438  21.08510 9.092820  37.59675 9.317307  -16.51165      13.01889 
1 1 1 4  26 18 o 41.04621 7.373076  18.45027       4.459085  25.39740       8.918171  11.50315       8.918171  48.55299 9.523436  33.53942 11.25847  15.01357       14.74615 
1 1 1 4  26 19 o 31.80626 5.912246  8.708141       3.538188  -4.039027      7.076375  21.45531       7.076375  18.73181 8.531656  44.88070 8.187152  -26.14889      11.82449 
1 1 1 4  26 20 o 73.46466 4.095495  55.15695       4.249056  58.45279       8.498112  51.86110       8.498112  75.70781 5.612441  71.22151 5.965973  4.486298       8.190990 
1 1 1 4  26 21 o 55.09915 7.916908  31.60134       8.724298  31.60134       8.724298  ?              ?         55.09915 7.916908  ?        ?         ?              ?        
1 1 1 4  26 22 o 45.24341 10.35963  22.81242       9.176668  22.81242       9.176668  ?              ?         45.24341 10.35963  ?        ?         ?              ?        
1 1 1 4  26 23 f 63.69789 7.304730  42.39362       9.305918  42.39362       9.305918  ?              ?         63.69789 7.304730  ?        ?         ?              ?        
1 1 1 4  26 24 o 21.94237 9.969312  -3.909778      9.532103  -3.909778      9.532103  ?              ?         21.94237 9.969312  ?        ?         ?              ?        
1 1 1 4  26 25 o 48.65345 11.68519  27.78850       11.24465  27.78850       11.24465  ?              ?         48.65345 11.68519  ?        ?         ?              ?        
1 1 1 4  26 26 o 34.58171 12.46398  13.21570       11.05078  13.21570       11.05078  ?              ?         34.58171 12.46398  ?        ?         ?              ?        
1 1 1 4  26 27 o 49.14342 12.01733  29.37180       11.72933  29.37180       11.72933  ?              ?         49.14342 12.01733  ?        ?         ?              ?        
1 1 1 4  26 28 o 31.51903 13.09728  8.498112       13.60344  8.498112       13.60344  ?              ?         31.51903 13.09728  ?        ?         ?              ?        
1 1 1 4  26 29 o 58.50938 12.36589  43.23375       14.02350  43.23375       14.02350  ?              ?         58.50938 12.36589  ?        ?         ?              ?        
1 1 1 4  27 0  o 15.27430 10.05172  -0.6785564     7.496434  -0.6785564     7.496434  -0.6785564     7.496434  15.27430 10.05172  15.27430 10.05172  0.000000       0.000000 
1 1 1 4  27 1  o 39.00579 4.832669  15.65527       2.601133  17.02854       5.202266  14.28200       5.202266  41.07199 6.333107  36.93959 7.301405  4.132404       9.665339 
1 1 1 4  27 2  o 87.47102 2.613262  77.29082       3.198909  90.08646       6.397818  64.49518       6.397818  94.78523 3.374902  80.15681 3.990814  14.62842       5.226525 
1 1 1 4  27 3  o 203.9812 1.663399  416.6498       4.798364  419.6387       9.596727  413.6609       9.596727  204.7138 2.343937  203.2486 2.360836  1.465256       3.326798 
1 1 1 4  27 4  o 70.04297 3.065321  49.45385       3.021192  55.12463       6.042384  43.78305       6.042384  74.09105 4.077675  65.99489 4.577919  8.096161       6.130642 
1 1 1 4  27 5  o 220.1323 1.687867  485.5395       5.250735  464.1649       10.50147  506.9140       10.50147  215.2774 2.439056  224.9872 2.333792  -9.709854      3.375734 
1 1 1 4  27 6  o 209.4193 1.642094  439.2199       4.862988  444.8099       9.725976  433.6299       9.725976  210.7539 2.307425  208.0846 2.337024  2.669296       3.284188 
1 1 1 4  27 7  o 68.18560 3.236037  47.57973       3.037348  35.12337       6.074697  60.03609       6.074697  59.05144 5.143563  77.31976 3.928295  -18.26831      6.472074 
1 1 1 4  27 8  o 232.1321 1.803916  540.3733       5.913135  506.3647       11.82627  574.3819       11.82627  224.8069 2.630318  239.4574 2.469389  -14.65051      3.607832 
1 1 1 4  27 9  o 48.85334 5.613728  24.76731       3.764373  28.04700       7.528745  21.48762       7.528745  52.55954 7.162111  45.14714 8.646383  7.412403       11.22746 
1 1 1 4  27 10 o 66.70067 3.054300  44.80088       2.875787  47.91902       5.751574  41.68275       5.751574  69.03808 4.165509  64.36327 4.468057  4.674812       6.108600 
1 1 1 4  27 11 o 177.8747 1.843252  317.8230       4.620646  287.3525       9.241293  348.2934       9.241293  169.3095 2.729112  186.4398 2.478359  -17.13029      3.686504 
1 1 1 4  27 12 o 26.93994 6.883354  5.848510       3.505875  2.100294       7.011751  9.596727       7.011751  23.10644 9.480741  30.77344 9.981874  -7.667007      13.76671 
1 1 1 4  27 13 o 63.38311 3.832905  40.95573       3.392782  48.30676       6.785565  33.60470       6.785565  69.18199 4.904141  57.58422 5.891861  11.59777       7.665809 
1 1 1 4  27 14 o 20.41935 6.298594  -1.001679      3.425095  -0.6139321     6.850189  -1.389425      6.850189  20.69121 8.966602  20.14749 8.848117  0.5437202      12.59719 
1 1 1 4  27 15 o 132.6914 1.911617  176.6832       3.586656  180.3022       7.173312  173.0642       7.173312  134.0550 2.675510  131.3277 2.731074  2.727356       3.823234 
1 1 1 4  27 16 o 90.78979 2.961851  83.25242       3.796685  88.69703       7.593370  77.80781       7.593370  93.78826 4.048145  87.79132 4.324670  5.996941       5.923703 
1 1 1 4  27 17 o 46.05270 7.006203  23.18401       4.572178  14.44356       9.144357  31.92447       9.144357  36.60077 11.33541  55.50463 8.237472  -18.90387      14.01241 
1 1 1 4  27 18 o 64.66901 5.896094  45.64101       4.911457  28.40244       9.822913  62.87957       9.822913  50.99295 9.987755  78.34506 6.269006  -27.35211      11.79219 
1 1 1 4  27 19 o 123.7515 2.715020  154.6139       4.749896  159.3315       9.499791  149.8964       9.499791  125.6576 3.780031  121.8454 3.898296  3.812149       5.430040 
1 1 1 4  27 20 o 52.87350 8.677946  29.43643       9.176668  29.43643       9.176668  ?              ?         52.87350 8.677946  ?        ?         ?              ?        
1 1 1 4  27 21 o 33.35175 10.94827  12.05246       8.433488  12.05246       8.433488  ?              ?         33.35175 10.94827  ?        ?         ?              ?        
1 1 1 4  27 22 o 103.2856 3.700652  109.3122       5.396140  116.5502       10.79228  102.0743       10.79228  106.7895 5.053064  99.78178 5.407942  7.007690       7.401303 
1 1 1 4  27 23 o 30.15994 11.72019  7.981117       10.14603  7.981117       10.14603  ?              ?         30.15994 11.72019  ?        ?         ?              ?        
1 1 1 4  27 24 f 26.57357 11.11188  3.554343       9.887537  3.554343       9.887537  ?              ?         26.57357 11.11188  ?        ?         ?              ?        
1 1 1 4  27 25 o 59.11844 9.510273  38.67772       11.24465  38.67772       11.24465  ?              ?         59.11844 9.510273  ?        ?         ?              ?        
1 1 1 4  27 26 o 77.60704 7.598511  64.81830       11.79396  64.81830       11.79396  ?              ?         77.60704 7.598511  ?        ?         ?              ?        
1 1 1 4  27 27 o 83.74146 7.639966  76.41839       12.79564  76.41839       12.79564  ?              ?         83.74146 7.639966  ?        ?         ?              ?        
1 1 1 4  28 0  o 10.97215 7.796812  -7.399497      6.688628  -7.399497      6.688628  -7.399497      6.688628  10.97215 7.796812  10.97215 7.796812  0.000000       0.000000 
1 1 1 4  28 1  o 70.45362 2.980305  50.03547       2.956567  55.38313       5.913135  44.68779       5.913135  74.24879 3.981974  66.65845 4.435398  7.590347       5.960609 
1 1 1 4  28 2  o 131.4774 2.041984  173.2904       3.796685  174.8737       7.593370  171.7071       7.593370  132.0795 2.874546  130.8752 2.900996  1.204239       4.083968 
1 1 1 4  28 3  o 140.6369 1.909180  198.2354       3.796685  194.5518       7.593370  201.9190       7.593370  139.3273 2.725013  141.9465 2.674730  -2.619217      3.818360 
1 1 1 4  28 4  o 215.4002 1.633800  464.7789       4.976081  474.5695       9.952163  454.9883       9.952163  217.6729 2.286037  213.1275 2.334790  4.545319       3.267600 
1 1 1 4  28 5  o 154.5348 1.819929  239.4174       3.974402  228.7705       7.948804  250.0642       7.948804  151.0900 2.630487  157.9796 2.515770  -6.889633      3.639857 
1 1 1 4  28 6  o 61.51176 3.955887  38.20919       3.441251  38.12841       6.882501  38.28997       6.882501  61.44610 5.600438  61.57742 5.588494  -0.1313248     7.911775 
1 1 1 4  28 7  o 123.6508 1.922470  153.3053       3.360470  148.3454       6.720941  158.2652       6.720941  121.6451 2.762519  125.6564 2.674333  -4.011230      3.844941 
1 1 1 4  28 8  o 96.72034 2.646989  94.04470       3.618968  90.76501       7.237936  97.32439       7.237936  95.02489 3.808442  98.41579 3.677223  -3.390900      5.293978 
1 1 1 4  28 9  o 52.16784 4.692638  28.77403       3.215065  19.32270       6.430130  38.22535       6.430130  42.83005 7.794810  61.50563 5.227270  -18.67558      9.385277 
1 1 1 4  28 10 f 64.55293 3.226417  42.95909       2.843475  30.21192       5.686950  55.70625       5.686950  54.67951 5.200257  74.42635 3.820522  -19.74685      6.452834 
1 1 1 4  28 11 o 60.23048 3.934781  36.78746       3.344314  39.55015       6.688628  34.02476       6.688628  62.52392 5.348856  57.93704 5.772325  4.586876       7.869561 
1 1 1 4  28 12 o 81.51120 2.854103  67.06400       3.279690  60.97314       6.559380  73.15485       6.559380  77.77499 4.216895  85.24741 3.847260  -7.472412      5.708206 
1 1 1 4  28 13 o 70.74441 3.523167  50.68171       3.522031  48.37138       7.044063  52.99203       7.044063  69.11154 5.096155  72.37727 4.866212  -3.265732      7.046333 
1 1 1 4  28 14 o 166.0595 2.066530  277.2226       4.846832  261.0181       9.693664  293.4272       9.693664  161.1803 3.007087  170.9386 2.835422  -9.758286      4.133060 
1 1 1 4  28 15 o 84.40926 3.100817  72.02392       3.699748  74.57659       7.399497  69.47125       7.399497  85.92133 4.305972  82.89718 4.463057  3.024155       6.201635 
1 1 1 4  28 16 o 96.32384 3.048940  94.35168       4.119807  80.71590       8.239614  107.9874       8.239614  89.24577 4.616250  103.4019 3.984266  -14.15615      6.097879 
1 1 1 4  28 17 o 45.60641 6.225978  22.42467       3.909778  17.48091       7.819556  27.36844       7.819556  39.83734 9.855762  51.37548 7.610203  -11.53814      12.45196 
1 1 1 4  28 18 o 40.92096 10.27201  18.64415       8.401175  18.64415       8.401175  ?              ?         40.92096 10.27201  ?        ?         ?              ?        
1 1 1 4  28 19 o 55.39733 5.544477  33.18464       4.071339  42.87830       8.142678  23.49098       8.142678  64.48342 6.313777  46.31124 9.115982  18.17218       11.08895 
1 1 1 4  28 20 o 89.14194 4.091138  82.37999       5.089174  67.40327       10.17835  97.35670       10.17835  80.74146 6.303049  97.54243 5.217395  -16.80096      8.182276 
1 1 1 4  28 21 o 83.85690 5.133679  74.09191       6.026228  62.49182       12.05246  85.69199       12.05246  76.94030 7.832343  90.77349 6.638753  -13.83319      10.26736 
1 1 1 4  28 22 o 40.48886 11.53179  19.19345       9.790600  19.19345       9.790600  ?              ?         40.48886 11.53179  ?        ?         ?              ?        
1 1 1 4  28 23 o 84.21165 6.983384  74.64121       11.76165  74.64121       11.76165  ?              ?         84.21165 6.983384  ?        ?         ?              ?        
1 1 1 4  28 24 o 61.45527 9.358959  41.74738       11.50315  41.74738       11.50315  ?              ?         61.45527 9.358959  ?        ?         ?              ?        
1 1 1 4  28 25 o 63.49671 8.472854  44.20311       10.75997  44.20311       10.75997  ?              ?         63.49671 8.472854  ?        ?         ?              ?        
1 1 1 4  28 26 o 39.54749 13.50270  21.09988       12.82795  21.09988       12.82795  ?              ?         39.54749 13.50270  ?        ?         ?              ?        
1 1 1 4  29 0  o 20.00569 11.63883  5.234579       7.528745  5.234579       7.528745  5.234579       7.528745  20.00569 11.63883  20.00569 11.63883  0.000000       0.000000 
1 1 1 4  29 1  o 63.60109 3.696766  41.10114       3.295846  47.30508       6.591691  34.89719       6.591691  68.47832 4.812977  58.72386 5.612447  9.754467       7.393532 
1 1 1 4  29 2  o 63.24557 3.616611  41.21423       3.134285  29.63030       6.268569  52.79816       6.268569  54.08767 5.794823  72.40347 4.328916  -18.31580      7.233221 
1 1 1 4  29 3  o 58.33414 4.354130  34.55791       3.586656  32.40915       7.173312  36.70667       7.173312  56.49237 6.348921  60.17590 5.960286  -3.683537      8.708261 
1 1 1 4  29 4  o 92.22049 2.737587  85.78893       3.554343  95.09484       7.108687  76.48301       7.108687  97.26596 3.654252  87.17501 4.077250  10.09095       5.475174 
1 1 1 4  29 5  o 74.44341 3.517139  56.61100       3.635124  68.88964       7.270248  44.33236       7.270248  82.69038 4.396067  66.19645 5.491418  16.49393       7.034279 
1 1 1 4  29 6  f 140.0536 1.812974  196.8137       3.586656  207.7998       7.173312  185.8275       7.173312  143.9757 2.491154  136.1314 2.634701  7.844254       3.625948 
1 1 1 4  29 7  o 62.90481 3.451632  39.97020       3.069660  41.10114       6.139321  38.83928       6.139321  63.80373 4.811099  62.00589 4.950595  1.797836       6.903265 
1 1 1 4  29 8  o 191.2917 1.678284  366.8568       4.539866  372.1075       9.079732  361.6060       9.079732  192.6642 2.356362  189.9193 2.390419  2.744873       3.356567 
1 1 1 4  29 9  o 106.1858 2.496009  113.4159       3.748217  112.9312       7.496434  113.9006       7.496434  105.9576 3.537468  106.4141 3.522295  -0.4564514     4.992018 
1 1 1 4  29 10 o 76.17136 3.360170  59.01825       3.586656  49.95468       7.173312  68.08183       7.173312  70.22189 5.107604  82.12083 4.367535  -11.89893      6.720341 
1 1 1 4  29 11 o 83.08795 3.602256  71.68464       4.071339  49.50231       8.142678  93.86698       8.142678  69.73924 5.837945  96.43666 4.221776  -26.69742      7.204513 
1 1 1 4  29 12 o 74.52075 3.939189  56.59484       4.135963  51.05330       8.271927  62.13639       8.271927  70.80263 5.841540  78.23887 5.286328  -7.436241      7.878379 
1 1 1 4  29 13 o 161.4991 1.974841  262.1652       4.507554  251.4213       9.015107  272.9089       9.015107  158.1728 2.849765  164.8254 2.734745  -6.652557      3.949682 
1 1 1 4  29 14 o 55.80003 5.549067  32.34452       4.378305  32.95846       8.756610  31.73059       8.756610  56.35014 7.769821  55.24990 7.924548  1.100239       11.09813 
1 1 1 4  29 15 o 50.21939 5.600538  26.64142       3.877466  24.16954       7.754931  29.11330       7.754931  47.41154 8.485024  53.02725 7.312213  -5.615715      11.20108 
1 1 1 4  29 16 o 118.2238 2.580143  141.0913       4.313681  139.7180       8.627361  142.4646       8.627361  117.6430 3.666755  118.8046 3.630905  -1.161591      5.160287 
1 1 1 4  29 17 f 85.26990 3.391035  74.05959       4.087495  71.60387       8.174990  76.51533       8.174990  83.82993 4.875938  86.70988 4.713990  -2.879951      6.782070 
1 1 1 4  29 18 o 44.24122 9.791546  21.87537       8.433488  21.87537       8.433488  ?              ?         44.24122 9.791546  ?        ?         ?              ?        
1 1 1 4  29 19 o 61.20949 5.220178  40.13177       4.345993  28.07932       8.691985  52.18422       8.691985  51.36423 8.461126  71.05474 6.116401  -19.69051      10.44036 
1 1 1 4  29 20 o 128.5547 2.907130  168.0720       5.283047  162.5304       10.56609  173.6135       10.56609  126.3994 4.179645  130.7101 4.041806  -4.310646      5.814260 
1 1 1 4  29 21 o 71.29733 6.888696  53.31515       9.822913  53.31515       9.822913  ?              ?         71.29733 6.888696  ?        ?         ?              ?        
1 1 1 4  29 22 o 41.97848 12.44151  21.55225       11.18003  21.55225       11.18003  ?              ?         41.97848 12.44151  ?        ?         ?              ?        
1 1 1 4  29 23 o 22.83539 10.66441  -6.914814      11.98783  -6.914814      11.98783  ?              ?         22.83539 10.66441  ?        ?         ?              ?        
1 1 1 4  29 24 o 64.70641 8.564137  46.46496       11.08309  46.46496       11.08309  ?              ?         64.70641 8.564137  ?        ?         ?              ?        
1 1 1 4  29 25 o 37.32128 13.20031  17.86865       12.34327  17.86865       12.34327  ?              ?         37.32128 13.20031  ?        ?         ?              ?        
1 1 1 4  30 0  o 90.37858 5.220402  83.01007       9.370542  83.01007       9.370542  83.01007       9.370542  90.37858 5.220402  90.37858 5.220402  0.000000       0.000000 
1 1 1 4  30 1  o 31.91349 6.661403  10.04910       3.586656  17.19010       7.173312  2.908099       7.173312  39.93277 9.169968  23.89421 9.664824  16.03856       13.32281 
1 1 1 4  30 2  o 74.37273 3.601460  56.06169       3.780529  52.05498       7.561058  60.06840       7.561058  71.67905 5.274245  77.06639 4.905548  -5.387337      7.202920 
1 1 1 4  30 3  o 122.1143 2.294450  149.9771       3.958246  157.8775       7.916492  142.0768       7.916492  125.3491 3.157779  118.8795 3.329630  6.469620       4.588900 
1 1 1 4  30 4  o 29.84962 7.139043  8.869702       3.586656  8.465800       7.173312  9.273605       7.173312  29.39659 10.09506  30.30264 10.09721  -0.9060478     14.27809 
1 1 1 4  30 5  o 65.27490 3.430984  43.12065       3.166597  42.13512       6.333194  44.10617       6.333194  64.52000 4.907931  66.02981 4.795708  -1.509804      6.861968 
1 1 1 4  30 6  o 92.14288 2.984595  85.85355       3.877466  93.47923       7.754931  78.22787       7.754931  96.28084 4.027246  88.00491 4.405965  8.275925       5.969191 
1 1 1 4  30 7  o 16.89568 5.734060  -11.47083      3.990559  -15.54217      7.981117  -7.399497      7.981117  15.37668 7.555166  18.41467 8.627701  -3.037992      11.46812 
1 1 1 4  30 8  o 89.23997 3.413957  81.15213       4.265213  94.22241       8.530425  68.08183       8.530425  96.56309 4.417021  81.91686 5.206758  14.64622       6.827913 
1 1 1 4  30 9  o 27.15397 7.263774  5.638482       3.925934  8.853546       7.851868  2.423416       7.851868  30.10015 10.53989  24.20780 9.998021  5.892345       14.52755 
1 1 1 4  30 10 o 124.6893 2.119948  156.5204       3.732061  166.8603       7.464121  146.1805       7.464121  128.8355 2.896764  120.5430 3.096041  8.292542       4.239895 
1 1 1 4  30 11 o 62.29476 5.400844  42.71674       4.216744  23.78179       8.433488  61.65170       8.433488  46.78492 9.343649  77.80460 5.419659  -31.01968      10.80169 
1 1 1 4  30 12 o 73.86801 3.685081  55.57700       3.845154  52.53966       7.690307  58.61435       7.690307  71.81208 5.354466  75.92393 5.064481  -4.111855      7.370161 
1 1 1 4  30 13 o 68.07185 3.626403  47.33739       3.473563  41.97356       6.947125  52.70123       6.947125  64.13203 5.416269  72.01168 4.823610  -7.879654      7.252805 
1 1 1 4  30 14 o 71.26094 5.107154  52.91125       5.121486  58.74360       10.24297  47.07890       10.24297  75.35320 6.796641  67.16869 7.624813  8.184509       10.21431 
1 1 1 4  30 15 o 65.60546 5.437637  45.49560       4.976081  37.25598       9.952163  53.73521       9.952163  59.32579 8.387719  71.88513 6.922266  -12.55934      10.87527 
1 1 1 4  30 16 o 154.4504 2.389455  240.9198       5.218422  245.6375       10.43684  236.2023       10.43684  155.9776 3.345622  152.9232 3.412446  3.054428       4.778910 
1 1 1 4  30 17 o 76.75075 4.197158  60.92469       4.539866  66.59548       9.079732  55.25388       9.079732  80.44505 5.643438  73.05646 6.214189  7.388588       8.394316 
1 1 1 4  30 18 o 101.8678 3.215972  106.5334       4.588334  89.86027       9.176668  123.2065       9.176668  93.68407 4.897668  110.0515 4.169263  -16.36739      6.431944 
1 1 1 4  30 19 o 21.87027 9.954248  -3.909778      9.596727  -3.909778      9.596727  ?              ?         21.87027 9.954248  ?        ?         ?              ?        
1 1 1 4  30 20 o 29.59036 11.62785  7.948804       10.04910  7.948804       10.04910  ?              ?         29.59036 11.62785  ?        ?         ?              ?        
1 1 1 4  30 21 o 80.71634 4.177824  68.35649       4.733739  77.51700       9.467479  59.19597       9.467479  86.39085 5.479445  75.04183 6.308134  11.34902       8.355649 
1 1 1 4  30 22 o 99.88732 6.210944  105.0793       12.40789  105.0793       12.40789  ?              ?         99.88732 6.210944  ?        ?         ?              ?        
1 1 1 4  30 23 o 58.15771 10.61704  40.68108       11.89089  40.68108       11.89089  ?              ?         58.15771 10.61704  ?        ?         ?              ?        
1 1 1 4  31 0  o 53.06986 10.87841  32.18296       10.21066  32.18296       10.21066  32.18296       10.21066  53.06986 10.87841  53.06986 10.87841  0.000000       0.000000 
1 1 1 4  31 1  f 80.04711 3.649995  65.18990       4.119807  70.86069       8.239614  59.51910       8.239614  83.58927 4.928632  76.50495 5.385020  7.084320       7.299990 
1 1 1 4  31 2  o 69.46707 4.316075  49.37306       4.232900  52.63659       8.465800  46.10952       8.465800  71.81605 5.894086  67.11809 6.306645  4.697960       8.632151 
1 1 1 4  31 3  o 40.23261 6.466713  17.56169       3.764373  10.79228       7.528745  24.33110       7.528745  32.01903 10.33911  48.44619 7.770214  -16.42717      12.93343 
1 1 1 4  31 4  o 68.74646 4.388188  48.40370       4.265213  47.17583       8.530425  49.63156       8.530425  67.85342 6.285921  69.63950 6.124703  -1.786072      8.776377 
1 1 1 4  31 5  o 97.13986 3.119807  96.27425       4.232900  113.4482       8.465800  79.10030       8.465800  105.9797 3.994068  88.30006 4.793768  17.67960       6.239615 
1 1 1 4  31 6  o 64.31360 4.610172  44.65548       3.845154  24.88040       7.690307  64.43055       7.690307  48.93965 7.856929  79.68754 4.825288  -30.74789      9.220344 
1 1 1 4  31 7  o 119.0840 2.688497  143.5147       4.507554  128.0533       9.015107  158.9761       9.015107  112.5922 4.003434  125.5758 3.589509  -12.98361      5.376993 
1 1 1 4  31 8  o 119.0659 2.216536  142.6908       3.732061  144.5648       7.464121  140.8166       7.464121  119.8529 3.113868  118.2789 3.155306  1.574013       4.433072 
1 1 1 4  31 9  o 26.50920 10.35892  5.234579       7.948804  5.234579       7.948804  ?              ?         26.50920 10.35892  ?        ?         ?              ?        
1 1 1 4  31 10 o 30.08814 10.78961  8.788922       8.271927  8.788922       8.271927  ?              ?         30.08814 10.78961  ?        ?         ?              ?        
1 1 1 4  31 11 o 32.78252 10.84289  11.50315       8.271927  11.50315       8.271927  ?              ?         32.78252 10.84289  ?        ?         ?              ?        
1 1 1 4  31 12 o 26.13490 10.63757  4.071339       8.756610  4.071339       8.756610  ?              ?         26.13490 10.63757  ?        ?         ?              ?        
1 1 1 4  31 13 o 84.76207 3.692939  73.52644       4.426773  73.73647       8.853546  73.31641       8.853546  84.88597 5.214965  84.63818 5.230232  0.2477951      7.385878 
1 1 1 4  31 14 o 37.93795 11.17731  16.41460       9.047421  16.41460       9.047421  ?              ?         37.93795 11.17731  ?        ?         ?              ?        
1 1 1 4  31 15 o 120.3999 2.988972  147.4406       5.089174  146.0189       10.17835  148.8624       10.17835  119.8095 4.247723  120.9903 4.206265  -1.180855      5.977944 
1 1 1 4  31 16 o 57.59874 8.639217  35.67268       9.952163  35.67268       9.952163  ?              ?         57.59874 8.639217  ?        ?         ?              ?        
1 1 1 4  31 17 o 47.49767 11.33278  26.46370       10.63072  26.46370       10.63072  ?              ?         47.49767 11.33278  ?        ?         ?              ?        
1 1 1 4  31 18 o 42.16161 11.16429  21.13219       9.564416  21.13219       9.564416  ?              ?         42.16161 11.16429  ?        ?         ?              ?        
1 1 1 4  31 19 o 34.03016 12.36191  13.21570       10.88922  13.21570       10.88922  ?              ?         34.03016 12.36191  ?        ?         ?              ?        
1 1 1 4  31 20 o 58.14956 8.918571  37.48217       10.37222  37.48217       10.37222  ?              ?         58.14956 8.918571  ?        ?         ?              ?        
1 1 1 4  31 21 o 28.00102 11.58336  6.559380       10.56609  6.559380       10.56609  ?              ?         28.00102 11.58336  ?        ?         ?              ?        
1 1 1 4  32 0  o 126.4838 4.959820  162.0781       12.50483  162.0781       12.50483  162.0781       12.50483  126.4838 4.959820  126.4838 4.959820  0.000000       0.000000 
1 1 1 4  32 1  o 57.79483 5.371809  34.94566       4.345993  40.45489       8.691985  29.43643       8.691985  62.56102 6.946806  53.02863 8.195560  9.532394       10.74362 
1 1 1 4  32 2  o 28.77641 10.81149  7.270248       8.433488  7.270248       8.433488  ?              ?         28.77641 10.81149  ?        ?         ?              ?        
1 1 1 4  32 3  o 29.94968 10.95399  8.433488       8.562737  8.433488       8.562737  ?              ?         29.94968 10.95399  ?        ?         ?              ?        
1 1 1 4  32 4  o 64.64862 4.331507  42.92678       3.958246  44.42929       7.916492  41.42426       7.916492  65.81068 6.014595  63.48656 6.234778  2.324127       8.663014 
1 1 1 4  32 5  o 25.15762 10.00781  4.232900       7.528745  4.232900       7.528745  ?              ?         25.15762 10.00781  ?        ?         ?              ?        
1 1 1 4  32 6  o 87.67623 3.240552  78.24402       4.006714  84.91650       8.013429  71.57156       8.013429  91.48141 4.379813  83.87106 4.777232  7.610352       6.481104 
1 1 1 4  32 7  f 74.56260 4.630362  58.21046       4.782208  71.28075       9.564416  45.14016       9.564416  83.32724 5.739069  65.79796 7.268019  17.52928       9.260724 
1 1 1 4  32 8  o 99.71086 3.553920  101.7673       4.992237  91.70206       9.984474  111.8326       9.984474  94.66364 5.273659  104.7581 4.765491  -10.09444      7.107840 
1 1 1 4  32 9  o 117.5574 2.915197  140.4935       4.830676  127.5686       9.661352  153.4184       9.661352  112.0602 4.310788  123.0547 3.925633  -10.99453      5.830393 
1 1 1 4  32 10 o 74.89268 3.891118  57.58036       4.119807  55.86781       8.239614  59.29291       8.239614  73.74934 5.586229  76.03601 5.418232  -2.286667      7.782236 
1 1 1 4  32 11 o 27.30030 10.85503  5.557701       8.853546  5.557701       8.853546  ?              ?         27.30030 10.85503  ?        ?         ?              ?        
1 1 1 4  32 12 o 101.1730 3.654110  105.1116       5.218422  97.84138       10.43684  112.3819       10.43684  97.57997 5.347842  104.7659 4.981030  -7.185959      7.308219 
1 1 1 4  32 13 o 33.38715 11.90030  11.98783       10.04910  11.98783       10.04910  ?              ?         33.38715 11.90030  ?        ?         ?              ?        
1 1 1 4  32 14 o 63.92918 8.289176  43.75073       10.59841  43.75073       10.59841  ?              ?         63.92918 8.289176  ?        ?         ?              ?        
1 1 1 4  32 15 o 21.53369 9.997390  -6.236257      10.33991  -6.236257      10.33991  ?              ?         21.53369 9.997390  ?        ?         ?              ?        
1 1 1 4  32 16 o 49.46846 10.44812  28.43475       10.01679  28.43475       10.01679  ?              ?         49.46846 10.44812  ?        ?         ?              ?        
1 1 1 4  32 17 o 69.86305 7.191998  52.18422       10.04910  52.18422       10.04910  ?              ?         69.86305 7.191998  ?        ?         ?              ?        
1 1 1 4  32 18 o 38.95399 13.21044  19.32270       12.27864  19.32270       12.27864  ?              ?         38.95399 13.21044  ?        ?         ?              ?        
1 1 1 4  32 19 o 44.31007 12.25023  25.39740       11.21234  25.39740       11.21234  ?              ?         44.31007 12.25023  ?        ?         ?              ?        
1 1 1 4  33 0  o 43.23121 14.67561  25.55896       11.34159  25.55896       11.34159  25.55896       11.34159  43.23121 14.67561  43.23121 14.67561  0.000000       0.000000 
1 1 1 4  33 1  f 25.17702 10.57332  2.455728       9.015107  2.455728       9.015107  ?              ?         25.17702 10.57332  ?        ?         ?              ?        
1 1 1 4  33 2  o 37.36719 10.21660  15.73605       7.851868  15.73605       7.851868  ?              ?         37.36719 10.21660  ?        ?         ?              ?        
1 1 1 4  33 3  o 26.05958 10.35230  4.879144       8.045741  4.879144       8.045741  ?              ?         26.05958 10.35230  ?        ?         ?              ?        
1 1 1 4  33 4  o 79.39902 4.188416  65.38377       4.652959  76.03064       9.305918  54.73689       9.305918  86.10369 5.403902  72.69436 6.400715  13.40933       8.376831 
1 1 1 4  33 5  o 102.1481 3.101245  106.1941       4.475242  111.7679       8.950483  100.6202       8.950483  104.8764 4.267158  99.41977 4.501360  5.456635       6.202490 
1 1 1 4  33 6  o 93.81744 3.879631  90.70038       5.121486  100.9110       10.24297  80.48972       10.24297  99.25921 5.159709  88.37567 5.795131  10.88354       7.759262 
1 1 1 4  33 7  o 43.06092 11.16489  21.45531       9.693664  21.45531       9.693664  ?              ?         43.06092 11.16489  ?        ?         ?              ?        
1 1 1 4  33 8  o 101.9520 3.667882  106.7434       5.283047  101.3311       10.56609  112.1557       10.56609  99.29766 5.320415  104.6063 5.050408  -5.308678      7.335764 
1 1 1 4  33 9  o 60.18543 4.792254  37.93454       4.071339  35.38188       8.142678  40.48721       8.142678  58.06476 7.011721  62.30610 6.534415  -4.241337      9.584509 
1 1 1 4  33 10 o 39.80679 11.54464  18.54721       9.725976  18.54721       9.725976  ?              ?         39.80679 11.54464  ?        ?         ?              ?        
1 1 1 4  33 11 o 89.11995 4.297122  82.59001       5.412295  79.26186       10.82459  85.91817       10.82459  87.25271 6.203012  90.98718 5.948416  -3.734474      8.594243 
1 1 1 4  33 12 o 89.55621 4.559025  84.94881       5.670794  67.37096       11.34159  102.5267       11.34159  79.74236 7.111394  99.37008 5.706741  -19.62772      9.118050 
1 1 1 4  33 13 o 37.82071 12.08618  17.15779       10.30760  17.15779       10.30760  ?              ?         37.82071 12.08618  ?        ?         ?              ?        
1 1 1 4  33 14 o 26.85162 11.46192  3.457407       10.88922  3.457407       10.88922  ?              ?         26.85162 11.46192  ?        ?         ?              ?        
1 1 1 4  33 15 o 35.22723 12.56880  14.73437       11.21234  14.73437       11.21234  ?              ?         35.22723 12.56880  ?        ?         ?              ?        
1 1 1 4  33 16 o 30.07184 12.29883  8.530425       11.76165  8.530425       11.76165  ?              ?         30.07184 12.29883  ?        ?         ?              ?        
1 1 1 4  33 17 o 42.80141 13.21435  24.33110       12.44020  24.33110       12.44020  ?              ?         42.80141 13.21435  ?        ?         ?              ?        
1 1 1 4  34 0  o 24.77953 15.75119  6.042384       16.57616  6.042384       16.57616  6.042384       16.57616  24.77953 15.75119  24.77953 15.75119  0.000000       0.000000 
1 1 1 4  34 1  o 66.96463 4.918861  47.24046       4.620646  53.83215       9.241293  40.64877       9.241293  71.88640 6.427706  62.04285 7.447508  9.843544       9.837723 
1 1 1 4  34 2  o 90.05756 3.662796  83.43013       4.652959  76.70919       9.305918  90.15108       9.305918  86.32610 5.389980  93.78903 4.961091  -7.462936      7.325592 
1 1 1 4  34 3  o 116.8786 2.895956  139.0071       4.782208  132.1246       9.564416  145.8896       9.564416  113.9343 4.197339  119.8229 3.991064  -5.888596      5.791912 
1 1 1 4  34 4  o 60.09624 7.688745  38.28997       9.241293  38.28997       9.241293  ?              ?         60.09624 7.688745  ?        ?         ?              ?        
1 1 1 4  34 5  o 25.15462 10.23787  4.006714       8.110365  4.006714       8.110365  ?              ?         25.15462 10.23787  ?        ?         ?              ?        
1 1 1 4  34 6  o 28.54706 11.46193  6.397818       9.984474  6.397818       9.984474  ?              ?         28.54706 11.46193  ?        ?         ?              ?        
1 1 1 4  34 7  o 83.77937 4.118093  72.94482       4.879144  73.31641       9.758288  72.57323       9.758288  84.00114 5.808427  83.55760 5.839259  0.4435349      8.236187 
1 1 1 4  34 8  o 82.18343 6.644605  71.08688       10.92153  71.08688       10.92153  ?              ?         82.18343 6.644605  ?        ?         ?              ?        
1 1 1 4  34 9  f 106.9099 3.323413  117.3418       5.024549  116.0655       10.04910  118.6181       10.04910  106.3130 4.726184  107.5069 4.673701  -1.193840      6.646826 
1 1 1 4  34 10 o 42.50834 11.06720  21.64918       9.499791  21.64918       9.499791  ?              ?         42.50834 11.06720  ?        ?         ?              ?        
1 1 1 4  34 11 o 57.56588 9.429982  37.09442       10.85690  37.09442       10.85690  ?              ?         57.56588 9.429982  ?        ?         ?              ?        
1 1 1 4  34 12 o 18.50588 8.909644  -11.63240      9.725976  -11.63240      9.725976  ?              ?         18.50588 8.909644  ?        ?         ?              ?        
1 1 1 4  34 13 f 25.31184 11.39279  -0.3231221     12.11708  -0.3231221     12.11708  ?              ?         25.31184 11.39279  ?        ?         ?              ?        
1 1 1 4  34 14 f 44.30460 12.53114  25.49434       11.60008  25.49434       11.60008  ?              ?         44.30460 12.53114  ?        ?         ?              ?        
1 1 1 4  35 0  o 23.86074 15.35342  5.299203       16.25304  5.299203       16.25304  5.299203       16.25304  23.86074 15.35342  23.86074 15.35342  0.000000       0.000000 
1 1 1 4  35 1  o 27.73025 11.51426  5.105330       10.50147  5.105330       10.50147  ?              ?         27.73025 11.51426  ?        ?         ?              ?        
1 1 1 4  35 2  o 21.58445 9.877395  -4.103651      9.661352  -4.103651      9.661352  ?              ?         21.58445 9.877395  ?        ?         ?              ?        
1 1 1 4  35 3  o 86.69778 6.820399  79.68192       11.82627  79.68192       11.82627  ?              ?         86.69778 6.820399  ?        ?         ?              ?        
1 1 1 4  35 4  o 33.80819 12.27098  13.08645       10.72766  13.08645       10.72766  ?              ?         33.80819 12.27098  ?        ?         ?              ?        
1 1 1 4  35 5  o 77.56718 5.831990  62.91188       9.047421  62.91188       9.047421  ?              ?         77.56718 5.831990  ?        ?         ?              ?        
1 1 1 4  35 6  o 98.67769 4.281364  102.2843       5.961604  94.83634       11.92321  109.7323       11.92321  94.90380 6.281733  102.4516 5.818948  -7.547775      8.562729 
1 1 1 4  35 7  f 112.5557 3.877304  131.8985       6.171633  130.7998       12.34327  132.9971       12.34327  112.0677 5.507060  113.0437 5.459509  -0.9760666     7.754609 
1 1 1 4  35 8  o 28.38243 11.79995  6.203945       11.05078  6.203945       11.05078  ?              ?         28.38243 11.79995  ?        ?         ?              ?        
1 1 1 4  35 9  o 49.67458 10.99269  30.30886       10.63072  30.30886       10.63072  ?              ?         49.67458 10.99269  ?        ?         ?              ?        
1 1 1 4  35 10 o 60.78041 8.665442  41.42426       10.53378  41.42426       10.53378  ?              ?         60.78041 8.665442  ?        ?         ?              ?        
1 1 1 4  36 1  o 124.0339 3.814017  161.1895       6.688628  157.3605       13.37726  165.0185       13.37726  122.4904 5.460535  125.5774 5.326299  -3.087051      7.628034 
1 1 1 4  36 2  o 53.77079 12.46208  37.09442       13.15107  37.09442       13.15107  ?              ?         53.77079 12.46208  ?        ?         ?              ?        
1 1 1 4  36 3  o 81.54377 6.439161  70.89300       10.50147  70.89300       10.50147  ?              ?         81.54377 6.439161  ?        ?         ?              ?        
1 1 1 4  36 4  o 53.51157 11.90505  35.76962       12.40789  35.76962       12.40789  ?              ?         53.51157 11.90505  ?        ?         ?              ?        
1 1 1 4  36 5  o 47.72370 13.63579  30.37348       13.66807  30.37348       13.66807  ?              ?         47.72370 13.63579  ?        ?         ?              ?        
1 1 1 5  0  1  o 211.8292 2.319216  448.9136       9.822913  448.9136       9.822913  448.9136       9.822913  211.8292 2.319216  211.8292 2.319216  0.000000       0.000000 
1 1 1 5  0  2  o 32.48652 1.599675  10.63072       1.033991  10.63072       1.033991  10.63072       1.033991  32.48652 1.599675  32.48652 1.599675  0.000000       0.000000 
1 1 1 5  0  3  o 590.8922 5.797733  3494.211       68.50189  3494.211       68.50189  3494.211       68.50189  590.8922 5.797733  590.8922 5.797733  0.000000       0.000000 
1 1 1 5  0  4  o 18.46193 3.129919  3.651280       1.066303  3.651280       1.066303  3.651280       1.066303  18.46193 3.129919  18.46193 3.129919  0.000000       0.000000 
1 1 1 5  0  5  o 678.1793 6.595541  4603.974       89.44020  4603.974       89.44020  4603.974       89.44020  678.1793 6.595541  678.1793 6.595541  0.000000       0.000000 
1 1 1 5  0  6  o 412.7660 4.157729  1704.922       34.31557  1704.922       34.31557  1704.922       34.31557  412.7660 4.157729  412.7660 4.157729  0.000000       0.000000 
1 1 1 5  0  7  o 340.7303 3.523864  1161.721       24.00798  1161.721       24.00798  1161.721       24.00798  340.7303 3.523864  340.7303 3.523864  0.000000       0.000000 
1 1 1 5  0  8  o 27.10003 2.483410  7.528745       1.324801  7.528745       1.324801  7.528745       1.324801  27.10003 2.483410  27.10003 2.483410  0.000000       0.000000 
1 1 1 5  0  9  o 464.9675 5.456926  2164.337       50.73018  2164.337       50.73018  2164.337       50.73018  464.9675 5.456926  464.9675 5.456926  0.000000       0.000000 
1 1 1 5  0  10 o 9.831210 5.416104  1.357113       1.518674  1.357113       1.518674  1.357113       1.518674  9.831210 5.416104  9.831210 5.416104  0.000000       0.000000 
1 1 1 5  0  11 o 431.2117 4.463365  1860.634       38.48385  1860.634       38.48385  1860.634       38.48385  431.2117 4.463365  431.2117 4.463365  0.000000       0.000000 
1 1 1 5  0  12 o 446.4437 4.517358  1994.277       40.32565  1994.277       40.32565  1994.277       40.32565  446.4437 4.517358  446.4437 4.517358  0.000000       0.000000 
1 1 1 5  0  13 o 191.7498 2.182870  367.8423       8.368864  367.8423       8.368864  367.8423       8.368864  191.7498 2.182870  191.7498 2.182870  0.000000       0.000000 
1 1 1 5  0  14 o 138.1227 1.954262  190.9006       5.396140  190.9006       5.396140  190.9006       5.396140  138.1227 1.954262  138.1227 1.954262  0.000000       0.000000 
1 1 1 5  0  15 o 354.3108 3.635074  1255.943       25.75283  1255.943       25.75283  1255.943       25.75283  354.3108 3.635074  354.3108 3.635074  0.000000       0.000000 
1 1 1 5  0  16 o 241.4151 2.945575  583.1385       14.21737  583.1385       14.21737  583.1385       14.21737  241.4151 2.945575  241.4151 2.945575  0.000000       0.000000 
1 1 1 5  0  17 o 574.5470 5.625157  3303.730       64.62443  3303.730       64.62443  3303.730       64.62443  574.5470 5.625157  574.5470 5.625157  0.000000       0.000000 
1 1 1 5  0  18 o 177.7987 2.436272  316.3366       8.659673  316.3366       8.659673  316.3366       8.659673  177.7987 2.436272  177.7987 2.436272  0.000000       0.000000 
1 1 1 5  0  19 o 180.1137 2.674364  324.6731       9.629039  324.6731       9.629039  324.6731       9.629039  180.1137 2.674364  180.1137 2.674364  0.000000       0.000000 
1 1 1 5  0  20 o 16.42646 8.947781  3.845154       4.103651  3.845154       4.103651  3.845154       4.103651  16.42646 8.947781  16.42646 8.947781  0.000000       0.000000 
1 1 1 5  0  21 o 183.3428 2.794847  336.4671       10.24297  336.4671       10.24297  336.4671       10.24297  183.3428 2.794847  183.3428 2.794847  0.000000       0.000000 
1 1 1 5  0  22 f 41.06610 5.656134  17.35166       4.556022  17.35166       4.556022  17.35166       4.556022  41.06610 5.656134  41.06610 5.656134  0.000000       0.000000 
1 1 1 5  0  23 o 329.8878 3.929009  1089.568       25.91439  1089.568       25.91439  1089.568       25.91439  329.8878 3.929009  329.8878 3.929009  0.000000       0.000000 
1 1 1 5  0  24 o 94.08321 3.531127  88.95552       6.624004  88.95552       6.624004  88.95552       6.624004  94.08321 3.531127  94.08321 3.531127  0.000000       0.000000 
1 1 1 5  0  25 f 342.6328 4.032821  1175.680       27.62694  1175.680       27.62694  1175.680       27.62694  342.6328 4.032821  342.6328 4.032821  0.000000       0.000000 
1 1 1 5  0  26 o 24.92040 12.17741  9.273605       7.108687  9.273605       7.108687  9.273605       7.108687  24.92040 12.17741  24.92040 12.17741  0.000000       0.000000 
1 1 1 5  0  27 o 209.2676 3.507222  438.7029       14.66974  438.7029       14.66974  438.7029       14.66974  209.2676 3.507222  209.2676 3.507222  0.000000       0.000000 
1 1 1 5  0  28 o 35.23386 13.38160  16.99622       8.821234  16.99622       8.821234  16.99622       8.821234  35.23386 13.38160  35.23386 13.38160  0.000000       0.000000 
1 1 1 5  0  29 o 15.38704 10.31361  -2.455728      8.562737  -2.455728      8.562737  -2.455728      8.562737  15.38704 10.31361  15.38704 10.31361  0.000000       0.000000 
1 1 1 5  0  30 o 93.77429 5.888357  89.27864       10.95384  89.27864       10.95384  89.27864       10.95384  93.77429 5.888357  93.77429 5.888357  0.000000       0.000000 
1 1 1 5  0  31 o 103.4667 5.911501  108.5367       12.14939  108.5367       12.14939  108.5367       12.14939  103.4667 5.911501  103.4667 5.911501  0.000000       0.000000 
1 1 1 5  0  32 o 162.2526 4.478406  264.6047       14.50818  264.6047       14.50818  264.6047       14.50818  162.2526 4.478406  162.2526 4.478406  0.000000       0.000000 
1 1 1 5  0  33 o 125.8316 6.207957  160.5271       15.54217  160.5271       15.54217  160.5271       15.54217  125.8316 6.207957  125.8316 6.207957  0.000000       0.000000 
1 1 1 5  0  34 o 226.5157 4.318630  515.6383       19.54889  515.6383       19.54889  515.6383       19.54889  226.5157 4.318630  226.5157 4.318630  0.000000       0.000000 
1 1 1 5  0  35 o 39.61555 18.95408  25.04197       17.12547  25.04197       17.12547  25.04197       17.12547  39.61555 18.95408  39.61555 18.95408  0.000000       0.000000 
1 1 1 5  0  36 o 25.70883 16.94615  0.9047420      21.42300  0.9047420      21.42300  0.9047420      21.42300  25.70883 16.94615  25.70883 16.94615  0.000000       0.000000 
1 1 1 5  0  37 o 98.00068 12.19517  105.3055       23.29711  105.3055       23.29711  105.3055       23.29711  98.00068 12.19517  98.00068 12.19517  0.000000       0.000000 
1 1 1 5  0  38 o 20.90541 15.04308  -29.75955      27.17457  -29.75955      27.17457  -29.75955      27.17457  20.90541 15.04308  20.90541 15.04308  0.000000       0.000000 
1 1 1 5  1  0  o 383.4290 3.852089  1470.949       29.53336  1470.949       29.53336  1470.949       29.53336  383.4290 3.852089  383.4290 3.852089  0.000000       0.000000 
1 1 1 5  1  1  o 867.3914 5.371460  7536.938       65.88460  7652.631       131.7692  7421.244       131.7692  874.0604 7.537763  860.7224 7.654571  13.33801       10.74292 
1 1 1 5  1  2  o 729.9384 3.521629  5332.113       36.35124  5398.822       72.70248  5265.404       72.70248  734.5078 4.949061  725.3689 5.011415  9.138916       7.043258 
1 1 1 5  1  3  o 729.1575 3.826022  5321.143       39.45321  5336.750       78.90643  5305.537       78.90643  730.2277 5.402865  728.0873 5.418747  2.140320       7.652044 
1 1 1 5  1  4  o 134.7900 0.9168845 185.2944       1.696391  236.4608       3.392782  134.1280       3.392782  153.7700 1.103200  115.8099 1.464806  37.96008       1.833769 
1 1 1 5  1  5  o 283.6573 1.512451  805.5112       6.058540  855.2397       12.11708  755.7827       12.11708  292.4229 2.071842  274.8917 2.203974  17.53116       3.024901 
1 1 1 5  1  6  o 449.7070 2.256423  2025.168       14.33047  2148.407       28.66093  1901.929       28.66093  463.4091 3.092401  436.0049 3.286768  27.40424       4.512847 
1 1 1 5  1  7  o 155.6435 1.086216  243.3594       2.374948  210.9987       4.749896  275.7201       4.749896  145.2478 1.635101  166.0393 1.430353  -20.79153      2.172433 
1 1 1 5  1  8  o 233.8530 1.294578  546.9650       4.281368  544.3315       8.562737  549.5985       8.562737  233.2900 1.835213  234.4161 1.826397  -1.126129      2.589157 
1 1 1 5  1  9  o 236.0005 1.389283  557.0626       4.636803  557.5472       9.273605  556.5779       9.273605  236.1032 1.963888  235.8979 1.965598  0.2053528      2.778566 
1 1 1 5  1  10 o 278.5037 1.513634  775.8001       5.961604  772.1327       11.92321  779.4675       11.92321  277.8452 2.145656  279.1621 2.135535  -1.316833      3.027268 
1 1 1 5  1  11 o 713.6099 3.451535  5096.283       34.83257  5116.962       69.66513  5075.603       69.66513  715.0588 4.871287  712.1609 4.891109  2.897949       6.903071 
1 1 1 5  1  12 o 463.0231 2.311919  2144.562       15.13827  2164.498       30.27654  2124.625       30.27654  465.1760 3.254310  460.8702 3.284715  4.305786       4.623839 
1 1 1 5  1  13 o 208.4632 1.183725  434.5993       3.489719  436.9581       6.979438  432.2405       6.979438  209.0290 1.669491  207.8975 1.678577  1.131500       2.367450 
1 1 1 5  1  14 o 107.8361 1.087016  119.0543       1.599455  83.20395       3.198909  154.9048       3.198909  91.21347 1.753529  124.4587 1.285128  -33.24526      2.174033 
1 1 1 5  1  15 o 387.8649 2.015255  1504.974       11.05078  1462.031       22.10155  1547.917       22.10155  382.3291 2.890384  393.4007 2.809039  -11.07162      4.030510 
1 1 1 5  1  16 o 473.1495 2.377772  2240.577       15.89761  2344.607       31.79522  2136.548       31.79522  484.1428 3.283661  462.1563 3.439878  21.98654       4.755543 
1 1 1 5  1  17 o 441.3875 2.228819  1949.089       13.91041  1989.463       27.82081  1908.715       27.82081  445.9610 3.119198  436.8139 3.184516  9.147095       4.457638 
1 1 1 5  1  18 o 186.4489 1.207531  347.7602       3.182753  358.9887       6.365506  336.5317       6.365506  189.4600 1.679908  183.4377 1.735059  6.022278       2.415061 
1 1 1 5  1  19 o 295.3425 1.772235  872.7206       7.399497  900.0568       14.79899  845.3845       14.79899  299.9704 2.466743  290.7147 2.545278  9.255737       3.544469 
1 1 1 5  1  20 o 116.6712 1.224423  136.1798       2.019513  140.4935       4.039027  131.8661       4.039027  118.5199 1.703945  114.8226 1.758812  3.697296       2.448846 
1 1 1 5  1  21 o 32.40147 3.499590  10.53378       1.599455  9.661352       3.198909  11.40621       3.198909  31.05519 5.150362  33.74775 4.739441  -2.692562      6.999180 
1 1 1 5  1  22 o 149.4285 1.338532  224.2791       2.811163  195.5858       5.622325  252.9723       5.622325  139.8275 2.010451  159.0294 1.767699  -19.20200      2.677065 
1 1 1 5  1  23 o 90.99380 1.693794  83.22010       2.164918  94.35166       4.329836  72.08855       4.329836  97.11047 2.229336  84.87715 2.550649  12.23331       3.387588 
1 1 1 5  1  24 o 156.8454 1.508016  246.1706       3.344314  240.5321       6.688628  251.8091       6.688628  155.0479 2.156955  158.6429 2.108078  -3.594940      3.016032 
1 1 1 5  1  25 o 290.3909 1.913026  844.3828       7.851869  811.6182       15.70374  877.1474       15.70374  284.7495 2.757465  296.0324 2.652368  -11.28296      3.826051 
1 1 1 5  1  26 o 116.7054 1.728679  136.6322       2.843475  123.6912       5.686950  149.5732       5.686950  111.1611 2.557977  122.2497 2.325956  -11.08864      3.457358 
1 1 1 5  1  27 o 23.97830 5.557432  4.459086       2.488041  9.596727       4.976081  -0.6785564     4.976081  30.29938 8.066307  17.65722 7.646888  12.64215       11.11486 
1 1 1 5  1  28 o 116.5510 2.010453  136.0829       3.312002  130.9291       6.624004  141.2367       6.624004  114.3401 2.896624  118.7620 2.788773  -4.421921      4.020905 
1 1 1 5  1  29 o 119.1177 2.312557  142.2384       3.893622  136.9068       7.787243  147.5699       7.787243  116.8798 3.331305  121.3556 3.208440  -4.475838      4.625114 
1 1 1 5  1  30 o 49.85605 4.908561  25.26815       3.425095  29.40411       6.850189  21.13219       6.850189  54.00396 6.342304  45.70815 7.493402  8.295811       9.817122 
1 1 1 5  1  31 o 25.67215 7.317237  3.053504       4.119807  1.227864       8.239614  4.879144       8.239614  24.19708 10.13258  27.14721 10.55929  -2.950134      14.63447 
1 1 1 5  1  32 o 115.7159 3.080973  134.6450       5.040706  131.2522       10.08141  138.0378       10.08141  114.2499 4.412001  117.1819 4.301608  -2.931999      6.161946 
1 1 1 5  1  33 o 32.51821 8.007442  6.478599       5.347671  18.96727       10.69534  -6.010072      10.69534  41.95375 12.08656  23.08267 10.50674  18.87108       16.01488 
1 1 1 5  1  34 o 127.5665 3.270947  164.2591       5.896979  171.1901       11.79396  157.3282       11.79396  130.2831 4.526281  124.8499 4.723256  5.433212       6.541893 
1 1 1 5  1  35 o 54.34879 12.16646  32.89383       12.89257  32.89383       12.89257  ?              ?         54.34879 12.16646  ?        ?         ?              ?        
1 1 1 5  1  36 o 69.79631 10.32379  51.99035       14.41125  51.99035       14.41125  ?              ?         69.79631 10.32379  ?        ?         ?              ?        
1 1 1 5  1  37 o 32.80751 13.91372  4.652959       15.86530  4.652959       15.86530  ?              ?         32.80751 13.91372  ?        ?         ?              ?        
1 1 1 5  1  38 o 96.57774 10.05389  101.4280       19.41964  101.4280       19.41964  ?              ?         96.57774 10.05389  ?        ?         ?              ?        
1 1 1 5  1  39 o 72.48804 15.17692  65.98154       21.29375  65.98154       21.29375  ?              ?         72.48804 15.17692  ?        ?         ?              ?        
1 1 1 5  1  40 o 65.52190 16.84821  59.29291       22.19849  59.29291       22.19849  ?              ?         65.52190 16.84821  ?        ?         ?              ?        
1 1 1 5  2  0  o 208.4926 2.340863  434.8901       9.758288  434.8901       9.758288  434.8901       9.758288  208.4926 2.340863  208.4926 2.340863  0.000000       0.000000 
1 1 1 5  2  1  o 553.4752 2.730776  3064.668       21.37453  3052.406       42.74906  3076.931       42.74906  552.3674 3.869622  554.5829 3.854163  -2.215576      5.461552 
1 1 1 5  2  2  o 661.7377 3.480616  4382.182       32.57071  4322.986       65.14143  4441.378       65.14143  657.2650 4.955492  666.2105 4.888952  -8.945557      6.961233 
1 1 1 5  2  3  o 142.0962 0.8629170 202.3391       1.728703  183.9858       3.457407  220.6924       3.457407  135.6382 1.274496  148.5543 1.163685  -12.91611      1.725834 
1 1 1 5  2  4  o 239.4599 1.284012  573.6710       4.345993  595.1263       8.691985  552.2158       8.691985  243.9399 1.781584  234.9800 1.849516  8.959900       2.568025 
1 1 1 5  2  5  o 112.9685 0.7681060 128.6995       1.211708  152.1259       2.423416  105.2732       2.423416  123.3371 0.9824364 102.6000 1.181002  20.73707       1.536212 
1 1 1 5  2  6  o 265.3398 1.653654  704.3416       6.203945  721.2732       12.40789  687.4100       12.40789  268.5303 2.310333  262.1493 2.366570  6.381073       3.307309 
1 1 1 5  2  7  o 80.38441 0.8855045 66.24004       0.9693664 86.69366       1.938733  45.78640       1.938733  93.10680 1.041134  67.66203 1.432660  25.44478       1.771009 
1 1 1 5  2  8  f 132.9658 0.8700358 177.1194       1.631767  191.8699       3.263534  162.3689       3.263534  138.5125 1.178064  127.4191 1.280630  11.09348       1.740072 
1 1 1 5  2  9  o 298.3991 1.693137  890.9931       7.140999  856.4029       14.28200  925.5833       14.28200  292.6032 2.440506  304.1951 2.347506  -11.59192      3.386275 
1 1 1 5  2  10 o 307.9806 1.764980  949.8499       7.674151  1014.119       15.34830  885.5809       15.34830  318.4145 2.410114  297.5466 2.579142  20.86789       3.529961 
1 1 1 5  2  11 o 487.1393 2.413087  2375.384       16.60848  2494.632       33.21696  2256.136       33.21696  499.3790 3.325827  474.8997 3.497261  24.47928       4.826174 
1 1 1 5  2  12 o 171.6781 1.051571  294.7843       2.552665  301.0852       5.105330  288.4834       5.105330  173.5132 1.471165  169.8430 1.502956  3.670181       2.103141 
1 1 1 5  2  13 o 542.7770 2.683640  2947.035       20.59904  2974.210       41.19807  2919.861       41.19807  545.2803 3.777697  540.2737 3.812703  5.006592       5.367280 
1 1 1 5  2  14 o 478.9703 2.399632  2294.765       16.25304  2261.855       32.50608  2327.675       32.50608  475.5348 3.417845  482.4058 3.369164  -6.870972      4.799264 
1 1 1 5  2  15 o 345.1459 1.774176  1192.935       8.643517  1108.212       17.28703  1277.657       17.28703  332.8724 2.596646  357.4193 2.418313  -24.54691      3.548353 
1 1 1 5  2  16 o 352.1919 1.852174  1240.628       9.225137  1246.250       18.45027  1235.005       18.45027  352.9901 2.613426  351.3937 2.625299  1.596375       3.704348 
1 1 1 5  2  17 o 359.0789 1.938769  1290.259       9.839069  1343.413       19.67814  1237.105       19.67814  366.4803 2.684747  351.6775 2.797754  14.80280       3.877537 
1 1 1 5  2  18 o 494.5049 2.492796  2446.535       17.43244  2469.364       34.86488  2423.707       34.86488  496.8131 3.508853  492.1967 3.541763  4.616425       4.985593 
1 1 1 5  2  19 o 67.76021 1.657870  48.27445       1.470206  27.49769       2.940411  69.05120       2.940411  52.42913 2.804178  83.09129 1.769386  -30.66217      3.315741 
1 1 1 5  2  20 o 103.5346 1.248789  107.3250       1.825640  114.2237       3.651280  100.4264       3.651280  106.8662 1.708342  100.2031 1.821940  6.663147       2.497578 
1 1 1 5  2  21 o 371.6947 2.151615  1382.510       11.30927  1401.639       22.61855  1363.381       22.61855  374.2679 3.021706  369.1215 3.063835  5.146393       4.303231 
1 1 1 5  2  22 o 215.5775 1.462810  464.9565       4.459085  473.9232       8.918171  455.9900       8.918171  217.6572 2.048674  213.4978 2.088586  4.159332       2.925621 
1 1 1 5  2  23 o 64.59179 2.175655  41.98973       1.971045  35.80193       3.942090  48.17751       3.942090  59.80187 3.295959  69.38171 2.840871  -9.579838      4.351310 
1 1 1 5  2  24 f 116.3554 1.573520  135.6144       2.584977  144.5972       5.169954  126.6316       5.169954  120.2155 2.150287  112.4953 2.297853  7.720139       3.147040 
1 1 1 5  2  25 o 254.5184 1.692203  648.2962       6.090852  643.5947       12.18170  652.9976       12.18170  253.5948 2.401805  255.4420 2.384436  -1.847183      3.384406 
1 1 1 5  2  26 o 216.4660 1.642087  469.1087       5.024549  485.6849       10.04910  452.5326       10.04910  220.2948 2.280829  212.6372 2.362968  7.657639       3.284174 
1 1 1 5  2  27 o 54.84106 3.625301  30.19577       2.811163  30.85816       5.622325  29.53336       5.622325  55.44498 5.070183  54.23713 5.183096  1.207851       7.250603 
1 1 1 5  2  28 o 63.06590 3.426386  40.09946       3.037348  35.02644       6.074697  45.17247       6.074697  59.04390 5.144220  67.08790 4.527416  -8.043995      6.852773 
1 1 1 5  2  29 o 64.16098 3.740933  41.79585       3.344314  49.98699       6.688628  33.60470       6.688628  70.54426 4.740732  57.77770 5.788244  12.76656       7.481865 
1 1 1 5  2  30 o 173.4386 1.864292  301.2629       4.572178  295.9153       9.144357  306.6106       9.144357  171.8969 2.659837  174.9803 2.612968  -3.083328      3.728584 
1 1 1 5  2  31 o 50.56984 6.278124  27.46538       4.232900  16.80235       8.465800  38.12841       8.465800  39.74498 10.49401  61.39469 6.894570  -21.64971      12.55625 
1 1 1 5  2  32 o 133.7098 2.472608  179.5751       4.669115  168.7344       9.338230  190.4159       9.338230  129.6560 3.601157  137.7636 3.389222  -8.107666      4.945215 
1 1 1 5  2  33 o 162.7453 2.355781  266.7373       5.396140  296.6261       10.79228  236.8485       10.79228  171.9280 3.138605  153.5626 3.513968  18.36539       4.711561 
1 1 1 5  2  34 o 27.77488 8.398062  0.5331516      5.896979  -2.294167      11.79396  3.360470       11.79396  26.14904 11.53926  29.40073 12.20473  -3.251692      16.79612 
1 1 1 5  2  35 o 32.45208 13.13107  6.527067       13.24801  6.527067       13.24801  ?              ?         32.45208 13.13107  ?        ?         ?              ?        
1 1 1 5  2  36 o 24.17657 11.39426  -13.53882      14.47587  -13.53882      14.47587  ?              ?         24.17657 11.39426  ?        ?         ?              ?        
1 1 1 5  2  37 o 47.92587 15.03976  27.36844       16.02686  27.36844       16.02686  ?              ?         47.92587 15.03976  ?        ?         ?              ?        
1 1 1 5  2  38 o 38.98134 15.74490  14.12044       18.99958  14.12044       18.99958  ?              ?         38.98134 15.74490  ?        ?         ?              ?        
1 1 1 5  2  39 o 63.28360 16.23502  52.34579       20.64750  52.34579       20.64750  ?              ?         63.28360 16.23502  ?        ?         ?              ?        
1 1 1 5  2  40 o 47.23299 17.50911  31.53672       21.97231  31.53672       21.97231  ?              ?         47.23299 17.50911  ?        ?         ?              ?        
1 1 1 5  3  0  f 272.7403 2.903314  744.2149       15.83298  744.2149       15.83298  744.2149       15.83298  272.7403 2.903314  272.7403 2.903314  0.000000       0.000000 
1 1 1 5  3  1  o 621.2769 3.047671  3867.206       26.72220  3580.936       53.44440  4153.476       53.44440  598.2380 4.466818  644.3157 4.147377  -46.07770      6.095342 
1 1 1 5  3  2  o 217.5132 1.220865  475.1350       3.732061  414.0164       7.464121  536.2535       7.464121  203.4639 1.834262  231.5626 1.611685  -28.09877      2.441730 
1 1 1 5  3  3  o 555.7487 2.964278  3090.324       23.29711  3065.783       46.59421  3114.865       46.59421  553.5407 4.208743  557.9566 4.175434  -4.415894      5.928555 
1 1 1 5  3  4  o 94.76891 0.7115752 89.84412       0.9532103 93.09149       1.906421  86.59673       1.906421  96.48223 0.9879647 93.05560 1.024345  3.426636       1.423150 
1 1 1 5  3  5  o 655.6246 3.200222  4303.309       29.66261  4176.870       59.32522  4429.746       59.32522  645.9821 4.591863  665.2672 4.458752  -19.28516      6.400444 
1 1 1 5  3  6  o 220.2437 1.267461  485.6202       3.942090  515.7029       7.884180  455.5376       7.884180  227.0731 1.736045  213.4143 1.847154  13.65881       2.534922 
1 1 1 5  3  7  o 290.9052 1.705995  847.0486       7.011751  804.1864       14.02350  889.9107       14.02350  283.5382 2.472947  298.2723 2.350789  -14.73407      3.411990 
1 1 1 5  3  8  o 366.7828 2.168433  1346.143       11.24465  1309.000       22.48930  1383.286       22.48930  361.7195 3.108666  371.8462 3.024006  -10.12665      4.336867 
1 1 1 5  3  9  o 353.2951 1.946622  1248.608       9.725976  1251.743       19.45195  1245.474       19.45195  353.7387 2.749481  352.8515 2.756394  0.8871765      3.893244 
1 1 1 5  3  10 o 432.3399 2.380808  1869.973       14.55665  1878.147       29.11330  1861.797       29.11330  433.2853 3.359599  431.3944 3.374326  1.890900       4.761615 
1 1 1 5  3  11 o 446.6746 2.248321  1995.877       14.20122  2026.687       28.40244  1965.067       28.40244  450.1234 3.154962  443.2258 3.204060  6.897583       4.496641 
1 1 1 5  3  12 o 362.0573 1.847106  1311.666       9.451323  1367.130       18.90265  1256.202       18.90265  369.7168 2.556368  354.3977 2.666869  15.31909       3.694213 
1 1 1 5  3  13 o 687.5657 3.354907  4729.879       32.61918  4659.066       65.23836  4800.690       65.23836  682.4161 4.779954  692.7151 4.708888  -10.29901      6.709813 
1 1 1 5  3  14 o 236.7474 1.390141  560.6492       4.652959  544.8163       9.305918  576.4822       9.305918  233.4035 1.993525  240.0913 1.937996  -6.687714      2.780283 
1 1 1 5  3  15 o 215.7651 1.261145  465.8290       3.845154  444.3253       7.690307  487.3328       7.690307  210.7820 1.824233  220.7482 1.741873  -9.966278      2.522290 
1 1 1 5  3  16 o 260.6208 1.547979  679.5097       5.703105  657.0688       11.40621  701.9505       11.40621  256.3156 2.225033  264.9261 2.152715  -8.610535      3.095958 
1 1 1 5  3  17 o 739.8308 3.643203  5479.279       38.11226  5589.528       76.22451  5369.030       76.22451  747.2818 5.100118  732.3798 5.203892  14.90198       7.286405 
1 1 1 5  3  18 o 376.5450 1.981327  1418.361       10.54994  1440.058       21.09988  1396.663       21.09988  379.4262 2.780498  373.6638 2.823377  5.762360       3.962654 
1 1 1 5  3  19 o 171.4954 1.319617  294.2512       3.198909  304.8980       6.397818  283.6043       6.397818  174.5995 1.832141  168.3913 1.899688  6.208252       2.639234 
1 1 1 5  3  20 o 349.3147 2.035183  1221.208       10.04910  1177.586       20.09820  1264.829       20.09820  343.0708 2.929162  355.5585 2.826286  -12.48773      4.070366 
1 1 1 5  3  21 f 301.2609 1.885720  908.3771       8.029586  873.3992       16.05917  943.3550       16.05917  295.4556 2.717696  307.0661 2.614937  -11.61053      3.771441 
1 1 1 5  3  22 o 118.4044 1.392809  140.4773       2.326479  151.8674       4.652959  129.0873       4.652959  123.2142 1.888158  113.5946 2.048054  9.619637       2.785618 
1 1 1 5  3  23 o 176.9146 1.440119  313.1376       3.602812  317.7583       7.205624  308.5170       7.205624  178.2205 2.021547  175.6087 2.051614  2.611801       2.880238 
1 1 1 5  3  24 o 31.14104 4.759155  10.12988       2.035670  10.85690       4.071339  9.402855       4.071339  32.29429 6.531863  29.98778 6.923365  2.306507       9.518310 
1 1 1 5  3  25 o 123.3731 1.655295  152.7560       2.875787  168.9929       5.751574  136.5191       5.751574  129.9535 2.212935  116.7927 2.462300  13.16079       3.310590 
1 1 1 5  3  26 o 155.4031 1.548581  242.1801       3.392782  264.1847       6.785565  220.1754       6.785565  162.4829 2.088085  148.3232 2.287425  14.15970       3.097162 
1 1 1 5  3  27 o 191.6738 1.710661  367.7130       4.636803  372.0751       9.273605  363.3509       9.273605  192.8117 2.404835  190.5358 2.433559  2.275848       3.421322 
1 1 1 5  3  28 o 150.0965 1.815321  225.8785       3.845154  242.8586       7.690307  208.8985       7.690307  155.7529 2.468753  144.4401 2.662109  11.31277       3.630643 
1 1 1 5  3  29 o 142.5979 2.019173  203.6962       4.071339  207.7352       8.142678  199.6572       8.142678  144.0141 2.827042  141.1817 2.883759  2.832458       4.038345 
1 1 1 5  3  30 o 55.74957 4.610140  31.71444       3.570500  38.48385       7.140999  24.94503       7.140999  61.82083 5.775561  49.67830 7.187243  12.14254       9.220280 
1 1 1 5  3  31 o 87.04474 3.586509  76.30530       4.410617  72.41167       8.821234  80.19891       8.821234  84.80817 5.200698  89.28130 4.940135  -4.473122      7.173019 
1 1 1 5  3  32 o 79.62924 4.128610  64.15591       4.636803  69.53588       9.273605  58.77591       9.273605  83.00739 5.586012  76.25110 6.080966  6.756294       8.257220 
1 1 1 5  3  33 o 62.11314 5.701705  39.58246       4.992237  35.99580       9.984474  43.16912       9.984474  59.22595 8.429138  65.00034 7.680326  -5.774387      11.40341 
1 1 1 5  3  34 o 103.8387 3.895820  109.6677       5.686950  96.06421       11.37390  123.2711       11.37390  97.28847 5.845451  110.3890 5.151735  -13.10056      7.791641 
1 1 1 5  3  35 o 65.99502 10.28194  45.98028       13.57113  45.98028       13.57113  ?              ?         65.99502 10.28194  ?        ?         ?              ?        
1 1 1 5  3  36 o 22.16755 10.79250  -23.97566      15.31599  -23.97566      15.31599  ?              ?         22.16755 10.79250  ?        ?         ?              ?        
1 1 1 5  3  37 o 32.58115 13.92133  4.039027       16.09148  4.039027       16.09148  ?              ?         32.58115 13.92133  ?        ?         ?              ?        
1 1 1 5  3  38 o 52.81266 16.53521  35.83424       19.38733  35.83424       19.38733  ?              ?         52.81266 16.53521  ?        ?         ?              ?        
1 1 1 5  3  39 o 23.96796 11.87646  -39.03315      21.35837  -39.03315      21.35837  ?              ?         23.96796 11.87646  ?        ?         ?              ?        
1 1 1 5  4  0  o 241.5210 2.609518  583.5909       12.60176  583.5909       12.60176  583.5909       12.60176  241.5210 2.609518  241.5210 2.609518  0.000000       0.000000 
1 1 1 5  4  1  o 458.5681 2.296955  2103.574       14.89593  2113.574       29.79186  2093.573       29.79186  459.6584 3.240652  457.4776 3.256100  2.180817       4.593911 
1 1 1 5  4  2  o 337.0748 1.742467  1136.614       8.304239  1107.630       16.60848  1165.598       16.60848  332.7754 2.495449  341.3741 2.432592  -8.598694      3.484934 
1 1 1 5  4  3  o 545.6488 2.694534  2982.045       20.76060  3173.285       41.52119  2790.806       41.52119  563.1729 3.686363  528.1247 3.931003  35.04822       5.389069 
1 1 1 5  4  4  o 220.2415 1.219782  485.3456       3.796685  464.8112       7.593370  505.8800       7.593370  215.5797 1.761151  224.9033 1.688141  -9.323608      2.439564 
1 1 1 5  4  5  o 154.6541 0.9620714 240.7260       2.084138  202.5330       4.168275  278.9190       4.168275  142.3062 1.464545  167.0020 1.247972  -24.69579      1.924143 
1 1 1 5  4  6  o 385.9074 2.143067  1491.225       11.68086  1578.452       23.36173  1403.998       23.36173  397.2089 2.940736  374.6059 3.118175  22.60306       4.286134 
1 1 1 5  4  7  o 340.9647 1.910816  1163.385       9.208981  1207.249       18.41796  1119.521       18.41796  347.3970 2.650852  334.5324 2.752792  12.86459       3.821633 
1 1 1 5  4  8  o 212.6288 1.383812  454.0190       4.135963  511.5347       8.271927  396.5032       8.271927  226.1538 1.828828  199.1039 2.077289  27.04984       2.767624 
1 1 1 5  4  9  o 190.2877 1.231057  362.2038       3.312002  352.6555       6.624004  371.7520       6.624004  187.7788 1.763778  192.7966 1.717873  -5.017792      2.462113 
1 1 1 5  4  10 o 367.7536 2.039161  1356.128       10.56609  1490.530       21.13219  1221.725       21.13219  386.0271 2.737138  349.4802 3.023375  36.54694       4.078323 
1 1 1 5  4  11 o 55.35873 0.9905809 30.64813       0.7754931 30.92279       1.550986  30.37348       1.550986  55.60680 1.394601  55.11066 1.407156  0.4961357      1.981162 
1 1 1 5  4  12 o 653.4243 3.209303  4272.644       29.64646  4401.408       59.29291  4143.880       59.29291  663.2773 4.469693  643.5712 4.606554  19.70605       6.418605 
1 1 1 5  4  13 o 250.3878 1.510406  627.0508       5.347671  615.3215       10.69534  638.7802       10.69534  248.0456 2.155923  252.7300 2.115962  -4.684464      3.020811 
1 1 1 5  4  14 o 284.9787 1.527443  812.2482       6.155477  801.1167       12.31095  823.3798       12.31095  283.0256 2.174883  286.9318 2.145276  -3.906128      3.054885 
1 1 1 5  4  15 o 304.1970 1.659977  925.5026       7.140999  933.7584       14.28200  917.2468       14.28200  305.5540 2.337066  302.8401 2.358010  2.713928       3.319954 
1 1 1 5  4  16 o 431.6594 2.212886  1864.059       13.50651  1903.286       27.01301  1824.832       27.01301  436.2031 3.096380  427.1157 3.162259  9.087463       4.425771 
1 1 1 5  4  17 o 459.1498 2.349710  2109.616       15.25136  2178.716       30.50273  2040.516       30.50273  466.6746 3.268095  451.6251 3.376997  15.04950       4.699420 
1 1 1 5  4  18 o 495.8871 2.462729  2460.187       17.27088  2461.803       34.54176  2458.572       34.54176  496.0500 3.481681  495.7243 3.483969  0.3257751      4.925458 
1 1 1 5  4  19 o 286.2986 1.783659  819.9385       7.221780  822.7013       14.44356  817.1759       14.44356  286.7811 2.518220  285.8161 2.526722  0.9649963      3.567318 
1 1 1 5  4  20 o 331.7045 2.032012  1100.845       9.532103  1106.176       19.06421  1095.513       19.06421  332.5081 2.866728  330.9008 2.880652  1.607300       4.064023 
1 1 1 5  4  21 o 255.6258 1.608184  654.7263       5.800042  706.5389       11.60008  602.9136       11.60008  265.7603 2.182434  245.4913 2.362626  20.26894       3.216368 
1 1 1 5  4  22 o 221.2896 1.497939  490.0794       4.685271  508.6912       9.370542  471.4675       9.370542  225.4949 2.077773  217.0843 2.158273  8.410629       2.995877 
1 1 1 5  4  23 o 186.8098 1.548323  349.3274       4.087495  333.8821       8.174990  364.7726       8.174990  182.6758 2.237567  190.9437 2.140680  -8.267883      3.096647 
1 1 1 5  4  24 o 166.1881 1.430732  276.4310       3.360470  265.1217       6.720941  287.7403       6.720941  162.7855 2.064354  169.5906 1.981519  -6.805099      2.861464 
1 1 1 5  4  25 o 174.5116 1.551602  304.7688       3.828998  309.1956       7.657995  300.3420       7.657995  175.7799 2.178291  173.2432 2.210186  2.536667       3.103204 
1 1 1 5  4  26 o 89.27849 2.137887  79.84348       2.698070  82.59002       5.396140  77.09695       5.396140  90.81667 2.970897  87.74030 3.075063  3.076363       4.275774 
1 1 1 5  4  27 o 64.93850 3.236122  42.44210       2.956567  47.40202       5.913135  37.48217       5.913135  68.75744 4.299996  61.11956 4.837351  7.637882       6.472243 
1 1 1 5  4  28 o 75.87996 2.819777  57.80655       3.021192  54.09064       6.042384  61.52246       6.042384  73.43141 4.114305  78.32850 3.857079  -4.897087      5.639554 
1 1 1 5  4  29 o 164.1780 1.983356  270.0009       4.604490  265.3156       9.208981  274.6861       9.208981  162.7512 2.829160  165.6049 2.780407  -2.853775      3.966712 
1 1 1 5  4  30 o 132.1444 2.308258  175.0191       4.313681  174.8414       8.627361  175.1968       8.627361  132.0772 3.266031  132.2116 3.262709  -0.1344757     4.616517 
1 1 1 5  4  31 o 98.78186 3.029222  98.51994       4.200588  112.2203       8.401175  84.81956       8.401175  105.7165 3.973445  91.84720 4.573452  13.86932       6.058443 
1 1 1 5  4  32 o 74.43367 4.485163  56.35250       4.685271  64.26899       9.370542  48.43601       9.370542  79.75149 5.874838  69.11586 6.778865  10.63563       8.970325 
1 1 1 5  4  33 o 79.98517 5.121391  67.03169       5.541545  88.98784       11.08309  45.07554       11.08309  93.71030 5.913485  66.26003 8.363330  27.45027       10.24278 
1 1 1 5  4  34 o 37.62158 8.799564  13.97503       5.751574  6.656316       11.50315  21.29375       11.50315  31.29162 12.39484  43.95154 12.49389  -12.65992      17.59913 
1 1 1 5  4  35 o 118.6687 3.976321  143.2077       6.672472  140.8489       13.34494  145.5665       13.34494  117.6748 5.670264  119.6625 5.576075  -1.987709      7.952641 
1 1 1 5  4  36 o 54.54769 11.68219  33.34620       12.37558  33.34620       12.37558  ?              ?         54.54769 11.68219  ?        ?         ?              ?        
1 1 1 5  4  37 o 50.36860 15.08757  30.79354       16.38229  30.79354       16.38229  ?              ?         50.36860 15.08757  ?        ?         ?              ?        
1 1 1 5  4  38 o 134.4619 4.815412  188.8003       9.112044  209.4801       18.22409  168.1204       18.22409  142.1517 6.410083  126.7721 7.187739  15.37968       9.630823 
1 1 1 5  4  39 f 39.39965 16.37307  14.73437       21.26144  14.73437       21.26144  ?              ?         39.39965 16.37307  ?        ?         ?              ?        
1 1 1 5  4  40 o 43.16280 16.87512  24.94503       21.09988  24.94503       21.09988  ?              ?         43.16280 16.87512  ?        ?         ?              ?        
1 1 1 5  5  0  o 112.2231 1.541068  126.0176       3.457407  126.0176       3.457407  126.0176       3.457407  112.2231 1.541068  112.2231 1.541068  -0.000000      0.000000 
1 1 1 5  5  1  o 370.8941 1.892431  1376.629       9.919850  1319.598       19.83970  1433.661       19.83970  363.2057 2.731193  378.5824 2.620262  -15.37665      3.784863 
1 1 1 5  5  2  o 428.1500 2.153624  1834.090       13.03798  1872.234       26.07595  1795.945       26.07595  432.6046 3.013833  423.6954 3.077205  8.909149       4.307247 
1 1 1 5  5  3  o 327.8781 1.700435  1075.399       7.884180  1090.214       15.76836  1060.584       15.76836  330.1373 2.388152  325.6188 2.421292  4.518494       3.400871 
1 1 1 5  5  4  o 167.9587 0.9865252 282.1826       2.342635  289.8729       4.685271  274.4923       4.685271  170.2481 1.376013  165.6694 1.414042  4.578690       1.973050 
1 1 1 5  5  5  o 220.0378 1.506100  484.3762       4.685271  470.6274       9.370542  498.1251       9.370542  216.9136 2.159971  223.1620 2.099494  -6.248413      3.012200 
1 1 1 5  5  6  o 316.1808 1.795880  1000.063       8.029586  985.4902       16.05917  1014.636       16.05917  313.8763 2.558201  318.4853 2.521179  -4.609009      3.591759 
1 1 1 5  5  7  o 687.3768 4.176879  4732.770       40.60030  4799.560       81.20060  4665.981       81.20060  692.2351 5.865102  682.5186 5.948600  9.716553       8.353758 
1 1 1 5  5  8  o 44.71987 1.437700  20.55057       0.8724298 13.92656       1.744860  27.17457       1.744860  37.31376 2.338091  52.12598 1.673695  -14.81222      2.875400 
1 1 1 5  5  9  o 74.94351 1.067192  56.17479       1.130928  55.12463       2.261855  57.22493       2.261855  74.24289 1.523281  75.64414 1.495063  -1.401253      2.134385 
1 1 1 5  5  10 o 383.3237 2.205600  1469.867       11.95552  1492.598       23.91104  1447.135       23.91104  386.2888 3.094969  380.3586 3.143223  5.930145       4.411200 
1 1 1 5  5  11 o 589.3552 3.206302  3475.340       26.72220  3432.882       53.44440  3517.799       53.44440  585.7531 4.562025  592.9573 4.506598  -7.204163      6.412604 
1 1 1 5  5  12 o 236.6318 1.441583  560.7462       4.814519  601.7827       9.629039  519.7097       9.629039  245.3028 1.962685  227.9609 2.111994  17.34192       2.883167 
1 1 1 5  5  13 f 796.0704 3.928094  6341.514       44.21926  6246.209       88.43853  6436.819       88.43853  790.0845 5.596777  802.0564 5.513237  -11.97192      7.856189 
1 1 1 5  5  14 o 134.9697 1.042335  182.3217       1.987201  172.0625       3.974402  192.5808       3.974402  131.1692 1.514991  138.7702 1.432008  -7.601059      2.084669 
1 1 1 5  5  15 o 586.1037 2.966789  3436.905       24.58959  3394.592       49.17919  3479.218       49.17919  582.4940 4.221433  589.7134 4.169754  -7.219360      5.933578 
1 1 1 5  5  16 o 242.4087 1.442312  587.7592       4.943769  599.4238       9.887537  576.0945       9.887537  244.8147 2.019392  240.0027 2.059880  4.811981       2.884624 
1 1 1 5  5  17 o 481.9308 2.415527  2323.587       16.46307  2318.854       32.92615  2328.321       32.92615  481.4397 3.419550  482.4220 3.412587  -0.9822693     4.831053 
1 1 1 5  5  18 o 195.1622 1.373521  381.6396       3.780529  349.0365       7.561058  414.2426       7.561058  186.8094 2.023736  203.5150 1.857617  -16.70558      2.747043 
1 1 1 5  5  19 o 216.4185 1.441456  468.5594       4.410617  456.3130       8.821234  480.8058       8.821234  213.5891 2.065001  219.2478 2.011704  -5.658646      2.882912 
1 1 1 5  5  20 o 138.1348 1.391265  191.0298       2.714226  179.6236       5.428452  202.4360       5.428452  134.0061 2.025449  142.2634 1.907887  -8.257294      2.782530 
1 1 1 5  5  21 o 39.90823 2.638135  16.43076       1.421737  22.00462       2.843475  10.85690       2.843475  46.89157 3.031968  32.92488 4.318124  13.96669       5.276270 
1 1 1 5  5  22 o 149.6974 1.411972  224.1983       2.988880  227.9950       5.977760  220.4016       5.977760  150.9655 1.979843  148.4293 2.013673  2.536240       2.823943 
1 1 1 5  5  23 o 283.6360 1.801004  805.2689       7.221780  781.1154       14.44356  829.4222       14.44356  279.3782 2.584947  287.8938 2.508487  -8.515625      3.602008 
1 1 1 5  5  24 o 102.8855 1.844091  106.8242       2.649601  87.43685       5.299203  126.2115       5.299203  93.46365 2.834901  112.3073 2.359244  -18.84361      3.688183 
1 1 1 5  5  25 o 149.1854 1.556259  222.8896       3.279690  210.6756       6.559380  235.1037       6.559380  145.0918 2.260423  153.2790 2.139687  -8.187134      3.112518 
1 1 1 5  5  26 o 245.5887 1.878565  604.6424       6.510911  559.6152       13.02182  649.6694       13.02182  236.4216 2.753941  254.7559 2.555745  -18.33434      3.757130 
1 1 1 5  5  27 o 174.7483 1.669953  305.9805       4.119807  285.1876       8.239614  326.7734       8.239614  168.7989 2.440660  180.6977 2.279945  -11.89879      3.339906 
1 1 1 5  5  28 o 149.3137 1.878717  225.3938       3.909778  181.4977       7.819556  269.2900       7.819556  134.6144 2.904428  164.0130 2.383822  -29.39861      3.757434 
1 1 1 5  5  29 o 167.3065 1.871144  280.3407       4.426773  275.5586       8.853546  285.1230       8.853546  165.8773 2.668704  168.7356 2.623497  -2.858353      3.742287 
1 1 1 5  5  30 o 140.8882 2.068153  198.8978       4.119807  203.6962       8.239614  194.0995       8.239614  142.5910 2.889247  139.1853 2.959945  3.405792       4.136306 
1 1 1 5  5  31 o 75.05072 3.719234  57.40265       3.877466  69.69744       7.754931  45.10785       7.754931  83.24171 4.658080  66.85973 5.799404  16.38198       7.438468 
1 1 1 5  5  32 o 119.9859 2.994541  144.9203       5.073017  135.4205       10.14603  154.4201       10.14603  116.0272 4.372264  123.9446 4.092970  -7.917412      5.989082 
1 1 1 5  5  33 o 39.48786 8.138973  16.68926       4.895300  12.98951       9.790600  20.38901       9.790600  35.66970 11.79631  43.30602 11.21689  -7.636318      16.27795 
1 1 1 5  5  34 o 58.20564 11.08523  36.83592       12.44020  36.83592       12.44020  ?              ?         58.20564 11.08523  ?        ?         ?              ?        
1 1 1 5  5  35 o 79.07997 5.752848  64.85061       6.430130  67.27403       12.86026  62.42720       12.86026  80.61223 7.976619  77.54771 8.291838  3.064514       11.50570 
1 1 1 5  5  36 o 41.21952 13.93784  18.77340       13.66807  18.77340       13.66807  ?              ?         41.21952 13.93784  ?        ?         ?              ?        
1 1 1 5  5  37 o 49.69700 14.43022  29.85648       15.18674  29.85648       15.18674  ?              ?         49.69700 14.43022  ?        ?         ?              ?        
1 1 1 5  5  38 o 34.45406 14.48073  7.819556       16.93160  7.819556       16.93160  ?              ?         34.45406 14.48073  ?        ?         ?              ?        
1 1 1 5  5  39 o 34.94347 15.32988  5.622325       20.51826  5.622325       20.51826  ?              ?         34.94347 15.32988  ?        ?         ?              ?        
1 1 1 5  6  0  o 133.5023 1.719086  178.3311       4.588334  178.3311       4.588334  178.3311       4.588334  133.5023 1.719086  133.5023 1.719086  0.000000       0.000000 
1 1 1 5  6  1  o 307.0517 1.601463  943.6944       6.947125  992.5989       13.89425  894.7899       13.89425  315.0153 2.205330  299.0881 2.322769  15.92712       3.202926 
1 1 1 5  6  2  o 215.8992 1.222237  467.5255       3.715904  417.7646       7.431809  517.2863       7.431809  204.3752 1.818178  227.4233 1.633915  -23.04816      2.444474 
1 1 1 5  6  3  o 412.3778 2.086037  1701.319       12.16555  1698.491       24.33110  1704.146       24.33110  412.0350 2.952553  412.7206 2.947648  -0.6856079     4.172073 
1 1 1 5  6  4  o 394.9554 2.007711  1560.680       11.21234  1528.788       22.42468  1592.572       22.42468  390.9180 2.868208  398.9929 2.810160  -8.074890      4.015422 
1 1 1 5  6  5  o 160.7343 1.045529  259.6771       2.358792  296.2707       4.717583  223.0835       4.717583  172.1176 1.370454  149.3511 1.579360  22.76649       2.091058 
1 1 1 5  6  6  o 119.2466 0.9261293 142.8684       1.550986  123.4973       3.101973  162.2396       3.101973  111.1243 1.395722  127.3689 1.217712  -16.24463      1.852259 
1 1 1 5  6  7  o 627.1078 3.836723  3937.954       34.02476  3891.715       68.04952  3984.193       68.04952  623.4211 5.457750  630.7944 5.393954  -7.373352      7.673446 
1 1 1 5  6  8  o 559.4250 3.226928  3132.233       25.52665  3076.123       51.05330  3188.343       51.05330  554.4101 4.604290  564.4401 4.522473  -10.02997      6.453856 
1 1 1 5  6  9  o 367.9609 2.235582  1354.431       11.63240  1375.111       23.26479  1333.751       23.26479  370.7709 3.137354  365.1508 3.185642  5.620117       4.471164 
1 1 1 5  6  10 o 483.8410 2.879890  2345.511       19.66198  2525.813       39.32396  2165.209       39.32396  502.4734 3.913040  465.2086 4.226487  37.26474       5.759780 
1 1 1 5  6  11 o 90.75533 1.133774  82.41231       1.454050  78.68024       2.908099  86.14436       2.908099  88.69921 1.639304  92.81144 1.566671  -4.112228      2.267548 
1 1 1 5  6  12 o 175.4007 1.322702  307.7577       3.279690  297.6601       6.559380  317.8553       6.559380  172.5223 1.901024  178.2791 1.839638  -5.756851      2.645403 
1 1 1 5  6  13 o 131.4535 1.147276  172.8219       2.132606  169.9622       4.265213  175.6815       4.265213  130.3658 1.635863  132.5412 1.609014  -2.175385      2.294553 
1 1 1 5  6  14 f 448.5862 2.350880  2013.003       14.91209  2049.305       29.82417  1976.700       29.82417  452.6326 3.294523  444.5399 3.354499  8.092712       4.701760 
1 1 1 5  6  15 o 437.6508 2.307620  1916.033       14.28200  1895.919       28.56400  1936.148       28.56400  435.3528 3.280558  439.9487 3.246287  -4.595978      4.615240 
1 1 1 5  6  16 o 274.8247 1.617115  755.4595       6.284725  764.8947       12.56945  746.0244       12.56945  276.5413 2.272618  273.1081 2.301186  3.433167       3.234231 
1 1 1 5  6  17 o 262.6899 1.631318  690.3342       6.058540  670.8986       12.11708  709.7701       12.11708  258.9906 2.339290  266.3893 2.274318  -7.398743      3.262637 
1 1 1 5  6  18 o 138.1104 1.258243  190.8682       2.455728  199.3987       4.911457  182.3378       4.911457  141.1987 1.739201  135.0221 1.818760  6.176514       2.516487 
1 1 1 5  6  19 o 257.8895 1.683387  665.3085       6.139321  671.0601       12.27864  659.5569       12.27864  259.0046 2.370352  256.7743 2.390940  2.230255       3.366774 
1 1 1 5  6  20 o 42.00287 2.621741  17.70709       1.550986  15.86530       3.101973  19.54889       3.101973  39.81041 3.895932  44.19534 3.509389  -4.384930      5.243482 
1 1 1 5  6  21 o 271.4259 1.822463  737.1548       6.995594  736.1046       13.99119  738.2049       13.99119  271.2324 2.579188  271.6193 2.575514  -0.3869019     3.644926 
1 1 1 5  6  22 o 155.7191 1.468685  242.7455       3.231221  255.0403       6.462442  230.4507       6.462442  159.6668 2.023727  151.7713 2.129006  7.895493       2.937370 
1 1 1 5  6  23 o 282.4773 1.901108  798.7094       7.593370  815.3342       15.18674  782.0848       15.18674  285.4200 2.660420  279.5347 2.716433  5.885315       3.802215 
1 1 1 5  6  24 o 143.1440 1.508383  205.0210       3.053504  204.4394       6.107008  205.6026       6.107008  142.9409 2.136201  143.3472 2.130146  -0.4063110     3.016766 
1 1 1 5  6  25 o 122.4684 1.765812  150.2841       3.053504  140.5581       6.107008  160.0101       6.107008  118.4976 2.576850  126.4392 2.414999  -7.941620      3.531625 
1 1 1 5  6  26 f 229.7073 1.741223  528.2562       5.654637  543.6854       11.30927  512.8271       11.30927  233.0657 2.426199  226.3488 2.498196  6.716843       3.482445 
1 1 1 5  6  27 o 98.30693 2.161186  97.13052       2.988880  85.69199       5.977760  108.5690       5.977760  92.48917 3.231600  104.1247 2.870481  -11.63552      4.322371 
1 1 1 5  6  28 o 16.75511 5.391232  -6.930969      3.069660  0.5493076      6.139321  -14.41125      6.139321  20.67915 8.706814  12.83106 6.360263  7.848091       10.78246 
1 1 1 5  6  29 o 88.44613 2.645253  78.90642       3.279690  90.89425       6.559380  66.91860       6.559380  95.22304 3.444219  81.66922 4.015821  13.55382       5.290506 
1 1 1 5  6  30 o 120.7929 2.676633  146.3905       4.572178  148.0869       9.144357  144.6941       9.144357  121.4951 3.763262  120.0907 3.807271  1.404381       5.353265 
1 1 1 5  6  31 o 177.6244 2.072335  316.3851       5.202266  329.5846       10.40453  303.1855       10.40453  181.3400 2.868792  173.9088 2.991376  7.431137       4.144670 
1 1 1 5  6  32 o 48.28677 7.467206  25.18737       5.218422  13.05413       10.43684  37.32061       10.43684  36.19490 12.17941  60.37864 8.642830  -24.18374      14.93441 
1 1 1 5  6  33 o 118.2377 2.976919  140.8005       4.976081  136.5514       9.952163  145.0495       9.952163  116.4409 4.273484  120.0345 4.145542  -3.593658      5.953837 
1 1 1 5  6  34 o 128.8903 3.421280  168.3305       6.220101  154.5170       12.44020  182.1440       12.44020  123.5317 5.035229  134.2489 4.633261  -10.71723      6.842561 
1 1 1 5  6  35 o 82.31268 5.416526  70.26291       6.284725  63.94587       12.56945  76.57994       12.56945  78.47546 8.008524  86.14990 7.295105  -7.674438      10.83305 
1 1 1 5  6  36 o 62.70319 12.37007  44.52623       14.96055  44.52623       14.96055  ?              ?         62.70319 12.37007  ?        ?         ?              ?        
1 1 1 5  6  37 o 26.13358 12.30809  -13.40957      16.83466  -13.40957      16.83466  ?              ?         26.13358 12.30809  ?        ?         ?              ?        
1 1 1 5  6  38 o 75.87608 11.60455  64.97986       17.61016  64.97986       17.61016  ?              ?         75.87608 11.60455  ?        ?         ?              ?        
1 1 1 5  6  39 o 26.97213 13.05013  -22.84473      21.64918  -22.84473      21.64918  ?              ?         26.97213 13.05013  ?        ?         ?              ?        
1 1 1 5  7  0  o 214.2697 2.390873  459.3504       10.24297  459.3504       10.24297  459.3504       10.24297  214.2697 2.390873  214.2697 2.390873  0.000000       0.000000 
1 1 1 5  7  1  o 397.8779 2.013114  1583.880       11.32543  1618.616       22.65086  1549.144       22.65086  402.2430 2.815570  393.5128 2.878034  8.730225       4.026228 
1 1 1 5  7  2  o 65.38484 0.7345335 42.78138       0.6785564 44.94629       1.357113  40.61646       1.357113  67.04036 1.012161  63.72932 1.064748  3.311043       1.469067 
1 1 1 5  7  3  o 43.38490 0.8386119 19.16114       0.5008393 14.12044       1.001679  24.20185       1.001679  37.57561 1.332884  49.19418 1.018086  -11.61857      1.677224 
1 1 1 5  7  4  o 326.8372 1.691762  1068.516       7.819556  1073.670       15.63911  1063.363       15.63911  327.6257 2.386735  326.0488 2.398278  1.576904       3.383525 
1 1 1 5  7  5  o 271.7130 1.547767  738.6088       5.945447  760.7587       11.89089  716.4587       11.89089  275.7890 2.155796  267.6370 2.221459  8.151978       3.095535 
1 1 1 5  7  6  o 265.7811 1.551731  706.5550       5.832355  700.5934       11.66471  712.5167       11.66471  264.6596 2.203719  266.9027 2.185199  -2.243073      3.103462 
1 1 1 5  7  7  f 305.6348 1.779395  934.4046       7.690307  950.1730       15.38061  918.6363       15.38061  308.2144 2.495116  303.0552 2.537593  5.159210       3.558789 
1 1 1 5  7  8  o 252.1724 1.668110  636.2598       5.945447  611.2178       11.89089  661.3018       11.89089  247.2071 2.405047  257.1376 2.312165  -9.930481      3.336219 
1 1 1 5  7  9  f 282.8978 1.781051  800.5027       7.124843  813.9124       14.24969  787.0933       14.24969  285.2679 2.497597  280.5278 2.539799  4.740082       3.562103 
1 1 1 5  7  10 f 364.9490 2.229681  1332.539       11.50315  1375.983       23.00630  1289.096       23.00630  370.9011 3.101406  358.9970 3.204246  11.90405       4.459363 
1 1 1 5  7  11 o 454.3498 2.650699  2065.187       17.02854  2113.283       34.05708  2017.090       34.05708  459.6428 3.704733  449.0569 3.792067  10.58588       5.301398 
1 1 1 5  7  12 o 154.3489 1.236324  238.2864       2.698070  232.4541       5.396140  244.1188       5.396140  152.4595 1.769696  156.2382 1.726895  -3.778702      2.472648 
1 1 1 5  7  13 o 578.4548 3.263306  3348.256       26.68989  3267.250       53.37978  3429.263       53.37978  571.4528 4.670532  585.4568 4.558814  -14.00403      6.526611 
1 1 1 5  7  14 o 190.0804 1.370341  361.3475       3.683592  364.0941       7.367185  358.6010       7.367185  190.8029 1.930575  189.3580 1.945306  1.444916       2.740682 
1 1 1 5  7  15 o 185.1732 1.242086  343.3011       3.247378  320.6341       6.494755  365.9681       6.494755  179.0527 1.813644  191.2937 1.697587  -12.24098      2.484171 
1 1 1 5  7  16 o 298.1937 1.714942  890.2338       7.221780  945.0353       14.44356  835.4323       14.44356  307.3826 2.349443  289.0048 2.498845  18.37784       3.429884 
1 1 1 5  7  17 o 61.91040 1.679238  38.33844       1.470206  37.99916       2.940411  38.67772       2.940411  61.63639 2.385289  62.18440 2.364268  -0.5480118     3.358477 
1 1 1 5  7  18 o 464.7057 2.711609  2161.267       17.82019  2146.404       35.64037  2176.131       35.64037  463.1064 3.847968  466.3049 3.821574  -3.198517      5.423217 
1 1 1 5  7  19 o 176.3234 1.396823  312.5076       3.457407  356.1776       6.914814  268.8376       6.914814  188.7069 1.832157  163.9399 2.108947  24.76698       2.793646 
1 1 1 5  7  20 o 314.6401 1.932542  990.8701       8.595049  1026.397       17.19010  955.3430       17.19010  320.2858 2.683556  308.9944 2.781620  11.29141       3.865085 
1 1 1 5  7  21 o 235.0515 1.699343  553.4759       5.638482  592.1213       11.27696  514.8305       11.27696  243.2722 2.317767  226.8309 2.485764  16.44124       3.398686 
1 1 1 5  7  22 o 304.8068 1.941466  929.8163       8.368864  933.7261       16.73773  925.9065       16.73773  305.4482 2.739864  304.1655 2.751418  1.282715       3.882931 
1 1 1 5  7  23 o 87.72807 1.823088  77.38776       2.245699  66.75703       4.491398  88.01847       4.491398  81.66917 2.749751  93.78698 2.394468  -12.11781      3.646177 
1 1 1 5  7  24 o 160.3079 1.567881  257.1729       3.554343  260.2749       7.108687  254.0709       7.108687  161.2754 2.203897  159.3404 2.230661  1.935013       3.135763 
1 1 1 5  7  25 o 182.5126 1.554411  333.6560       4.006714  313.6870       8.013429  353.6249       8.013429  177.0420 2.263143  187.9832 2.131422  -10.94116      3.108823 
1 1 1 5  7  26 o 125.8117 1.811541  158.7014       3.215065  171.6748       6.430130  145.7281       6.430130  130.9676 2.454856  120.6558 2.664658  10.31173       3.623082 
1 1 1 5  7  27 o 227.8677 1.739676  519.8066       5.606169  519.9036       11.21234  519.7097       11.21234  227.8890 2.460044  227.8465 2.460503  0.4252625E-01  3.479352 
1 1 1 5  7  28 o 66.64198 3.532093  44.63932       3.328158  43.58917       6.656316  45.68947       6.656316  65.85409 5.053837  67.42989 4.935731  -1.575798      7.064185 
1 1 1 5  7  29 o 88.11916 3.097039  78.14708       3.845154  70.40831       7.690307  85.88586       7.690307  83.72807 4.592430  92.51024 4.156463  -8.782166      6.194077 
1 1 1 5  7  30 o 91.08606 3.004017  83.44630       3.861310  89.73102       7.722619  77.16157       7.722619  94.53594 4.084488  87.63618 4.406068  6.899757       6.008035 
1 1 1 5  7  31 o 201.7911 2.077976  408.2325       5.929292  400.7684       11.85858  415.6967       11.85858  199.9416 2.965511  203.6406 2.911645  -3.698929      4.155951 
1 1 1 5  7  32 o 82.13802 3.866665  68.16261       4.491398  68.79270       8.982796  67.53252       8.982796  82.52157 5.442695  81.75446 5.493765  0.7671051      7.733329 
1 1 1 5  7  33 o 36.74182 9.185256  13.07029       5.977760  11.47084       11.95552  14.66974       11.95552  35.41072 12.94423  38.07292 13.03544  -2.662193      18.37051 
1 1 1 5  7  34 o 90.09567 4.577938  83.22010       5.800042  73.25179       11.60008  93.18842       11.60008  84.56360 6.858794  95.62775 6.065230  -11.06416      9.155876 
1 1 1 5  7  35 o 53.99510 13.46537  33.63702       14.50818  33.63702       14.50818  ?              ?         53.99510 13.46537  ?        ?         ?              ?        
1 1 1 5  7  36 o 77.13760 9.089926  62.97650       14.02350  62.97650       14.02350  ?              ?         77.13760 9.089926  ?        ?         ?              ?        
1 1 1 5  7  37 o 49.92517 14.65100  30.50273       15.57449  30.50273       15.57449  ?              ?         49.92517 14.65100  ?        ?         ?              ?        
1 1 1 5  7  38 o 32.83431 14.67901  0.7431809      19.80739  0.7431809      19.80739  ?              ?         32.83431 14.67901  ?        ?         ?              ?        
1 1 1 5  7  39 o 32.01700 14.58928  -1.227864      20.74444  -1.227864      20.74444  ?              ?         32.01700 14.58928  ?        ?         ?              ?        
1 1 1 5  8  0  o 548.1251 5.439379  3007.363       59.61604  3007.363       59.61604  3007.363       59.61604  548.1251 5.439379  548.1251 5.439379  0.000000       0.000000 
1 1 1 5  8  1  o 275.2887 1.466794  758.6423       5.703105  803.1201       11.40621  714.1646       11.40621  283.3671 2.012621  267.2103 2.134314  16.15677       2.933588 
1 1 1 5  8  2  o 266.8199 1.434573  712.1450       5.412295  727.3480       10.82459  696.9421       10.82459  269.6688 2.007016  263.9710 2.050338  5.697815       2.869146 
1 1 1 5  8  3  o 106.9193 0.8018328 114.3691       1.211708  109.8292       2.423416  118.9089       2.423416  104.7962 1.156251  109.0423 1.111227  -4.246071      1.603666 
1 1 1 5  8  4  o 136.9446 0.9720976 188.1217       1.874108  208.7692       3.748217  167.4742       3.748217  144.4833 1.297111  129.4060 1.448239  15.07729       1.944195 
1 1 1 5  8  5  o 504.6659 2.657808  2549.837       18.95111  2422.414       37.90223  2677.260       37.90223  492.0414 3.851529  517.2904 3.663535  -25.24902      5.315615 
1 1 1 5  8  6  o 320.2298 1.801571  1025.687       8.158834  1024.879       16.31767  1026.495       16.31767  320.1037 2.548810  320.3559 2.546803  -0.2522583     3.603143 
1 1 1 5  8  7  o 207.6727 1.309453  431.3680       3.845154  422.3853       7.690307  440.3509       7.690307  205.5099 1.871030  209.8354 1.832462  -4.325485      2.618906 
1 1 1 5  8  8  o 332.5357 1.920461  1106.031       9.031263  1097.258       18.06253  1114.804       18.06253  331.2167 2.726694  333.8548 2.705147  -2.638123      3.840922 
1 1 1 5  8  9  o 165.5353 1.256041  274.0399       2.940411  273.2644       5.880823  274.8154       5.880823  165.3011 1.778822  165.7696 1.773795  -0.4684753     2.512082 
1 1 1 5  8  10 o 531.7904 3.100002  2829.144       23.31326  2855.753       46.62653  2802.535       46.62653  534.2923 4.363391  529.2886 4.404642  5.003723       6.200004 
1 1 1 5  8  11 o 575.2278 3.286908  3310.354       26.73836  3333.263       53.47672  3287.445       53.47672  577.2192 4.632271  573.2365 4.664454  3.982666       6.573817 
1 1 1 5  8  12 f 226.8484 1.558664  515.2183       4.992237  549.1461       9.984474  481.2904       9.984474  234.3265 2.130462  219.3703 2.275712  14.95616       3.117328 
1 1 1 5  8  13 o 628.1397 3.602939  3948.278       32.00525  3974.047       64.01050  3922.509       64.01050  630.1909 5.078659  626.0885 5.111937  4.102417       7.205878 
1 1 1 5  8  14 o 320.8579 1.936908  1029.742       8.788922  1027.205       17.57784  1032.278       17.57784  320.4626 2.742573  321.2532 2.735824  -0.7905273     3.873815 
1 1 1 5  8  15 o 317.2415 1.883361  1006.687       8.449644  1006.913       16.89929  1006.461       16.89929  317.2772 2.663175  317.2058 2.663773  0.7131958E-01  3.766721 
1 1 1 5  8  16 o 215.7961 1.362468  466.1844       4.152120  494.7969       8.304239  437.5720       8.304239  222.4256 1.866745  209.1666 1.985078  13.25902       2.724935 
1 1 1 5  8  17 o 620.5756 3.460867  3855.525       30.37348  3854.169       60.74696  3856.883       60.74696  620.4662 4.895268  620.6849 4.893543  -0.2186890     6.921734 
1 1 1 5  8  18 o 134.1163 1.346073  179.9306       2.552665  183.6949       5.105330  176.1662       5.105330  135.5197 1.883612  132.7129 1.923450  2.806793       2.692147 
1 1 1 5  8  19 o 376.6833 2.287427  1420.203       12.18170  1380.022       24.36341  1460.383       24.36341  371.3499 3.280384  382.0168 3.188788  -10.66684      4.574854 
1 1 1 5  8  20 o 245.4219 1.649900  603.1074       5.719262  568.2426       11.43852  637.9724       11.43852  238.3188 2.399837  252.5249 2.264831  -14.20610      3.299799 
1 1 1 5  8  21 o 193.3429 1.525983  374.2401       4.168275  354.8851       8.336551  393.5951       8.336551  188.3376 2.213194  198.3483 2.101493  -10.01071      3.051967 
1 1 1 5  8  22 o 105.1680 1.538694  111.5256       2.261855  131.0583       4.523710  91.99288       4.523710  114.4544 1.976206  95.88153 2.359010  18.57289       3.077388 
1 1 1 5  8  23 o 382.5911 2.329342  1465.779       12.60176  1439.703       25.20353  1491.855       25.20353  379.1833 3.323397  385.9989 3.264715  -6.815613      4.658683 
1 1 1 5  8  24 o 213.5685 1.658954  456.6200       5.008393  441.1263       10.01679  472.1137       10.01679  209.9411 2.385618  217.1958 2.305934  -7.254684      3.317907 
1 1 1 5  8  25 o 107.6001 1.711246  115.9685       2.601133  122.2371       5.202266  109.7000       5.202266  110.5130 2.353690  104.6872 2.484672  5.825798       3.422492 
1 1 1 5  8  26 o 233.7289 1.706285  546.8680       5.638482  561.4893       11.27696  532.2468       11.27696  236.8567 2.380546  230.6010 2.445124  6.255676       3.412569 
1 1 1 5  8  27 o 96.87048 2.405898  94.04470       3.295846  93.09149       6.591691  94.99790       6.591691  96.37848 3.419690  97.36248 3.385129  -0.9840012     4.811796 
1 1 1 5  8  28 o 148.4593 1.816516  220.7409       3.812841  214.9409       7.625682  226.5409       7.625682  146.5059 2.602518  150.4127 2.534920  -3.906815      3.633032 
1 1 1 5  8  29 o 116.2505 2.585479  135.5659       4.249056  139.7826       8.498112  131.3492       8.498112  118.0642 3.598938  114.4369 3.713013  3.627289       5.170959 
1 1 1 5  8  30 o 61.97408 4.317199  38.80697       3.780529  40.64877       7.561058  36.96517       7.561058  63.46001 5.957340  60.48814 6.250034  2.971878       8.634398 
1 1 1 5  8  31 o 112.2755 2.589845  126.7447       4.103651  136.1314       8.207302  117.3580       8.207302  116.4557 3.523788  108.0953 3.796328  8.360413       5.179690 
1 1 1 5  8  32 o 123.2033 2.791060  152.6914       4.862988  153.3861       9.725976  151.9967       9.725976  123.4853 3.938112  122.9214 3.956178  0.5638733      5.582121 
1 1 1 5  8  33 o 42.59235 9.172421  19.79123       6.026228  21.26144       12.05246  18.32102       12.05246  43.96230 12.88429  41.22240 13.05865  2.739902       18.34484 
1 1 1 5  8  34 o 43.96009 13.18446  21.55225       12.50483  21.55225       12.50483  ?              ?         43.96009 13.18446  ?        ?         ?              ?        
1 1 1 5  8  35 o 30.14147 12.79628  2.843475       13.44188  2.843475       13.44188  ?              ?         30.14147 12.79628  ?        ?         ?              ?        
1 1 1 5  8  36 f 38.99971 14.58615  15.63911       15.31599  15.63911       15.31599  ?              ?         38.99971 14.58615  ?        ?         ?              ?        
1 1 1 5  8  37 o 43.37762 15.67209  22.13387       17.48091  22.13387       17.48091  ?              ?         43.37762 15.67209  ?        ?         ?              ?        
1 1 1 5  8  38 o 41.90268 15.70408  20.87369       17.77172  20.87369       17.77172  ?              ?         41.90268 15.70408  ?        ?         ?              ?        
1 1 1 5  8  39 o 39.84633 16.12205  18.35334       19.96895  18.35334       19.96895  ?              ?         39.84633 16.12205  ?        ?         ?              ?        
1 1 1 5  9  0  o 139.4723 1.912123  194.6488       5.331515  194.6488       5.331515  194.6488       5.331515  139.4723 1.912123  139.4723 1.912123  0.000000       0.000000 
1 1 1 5  9  1  o 592.3932 2.887301  3511.885       24.18569  3445.322       48.37138  3578.448       48.37138  586.7751 4.121799  598.0114 4.044353  -11.23633      5.774601 
1 1 1 5  9  2  o 200.6339 1.139758  402.8040       3.231221  421.8683       6.462442  383.7399       6.462442  205.3849 1.573252  195.8829 1.649568  9.501999       2.279517 
1 1 1 5  9  3  o 73.71976 0.8058411 54.34914       0.8401176 54.73689       1.680235  53.96140       1.680235  73.98274 1.135559  73.45677 1.143690  0.5259705      1.611682 
1 1 1 5  9  4  o 51.78037 0.9515647 26.86760       0.6947126 24.46035       1.389425  29.27486       1.389425  49.45588 1.404712  54.10486 1.284012  -4.648979      1.903129 
1 1 1 5  9  5  o 503.3953 2.693889  2536.606       19.16114  2659.392       38.32228  2413.819       38.32228  515.5911 3.716345  491.1994 3.900889  24.39163       5.387778 
1 1 1 5  9  6  o 163.8638 1.138225  268.8215       2.633445  286.4478       5.266891  251.1952       5.266891  169.2422 1.556022  158.4855 1.661632  10.75668       2.276450 
1 1 1 5  9  7  o 232.3941 1.381631  540.1956       4.539866  527.5615       9.079732  552.8297       9.079732  229.6759 1.976641  235.1124 1.930935  -5.436508      2.763262 
1 1 1 5  9  8  o 162.7439 1.116392  264.9117       2.568821  258.2715       5.137642  271.5519       5.137642  160.7038 1.598482  164.7840 1.558902  -4.080139      2.232783 
1 1 1 5  9  9  o 231.8373 1.414240  537.5298       4.636803  539.8078       9.273605  535.2518       9.273605  232.3286 1.995795  231.3461 2.004272  0.9825897      2.828480 
1 1 1 5  9  10 o 286.6974 1.794532  822.4913       7.270248  860.0865       14.54050  784.8960       14.54050  293.2540 2.479165  280.1407 2.595213  13.11322       3.589065 
1 1 1 5  9  11 o 815.6047 4.570378  6659.740       52.70123  6474.625       105.4025  6844.858       105.4025  804.2562 6.552790  826.9531 6.372940  -22.69690      9.140756 
1 1 1 5  9  12 o 449.7722 2.645402  2024.328       16.81851  2097.289       33.63702  1951.367       33.63702  457.8831 3.673100  441.6613 3.808010  16.22177       5.290804 
1 1 1 5  9  13 o 90.27181 1.468192  81.50756       1.874108  83.01007       3.748217  80.00504       3.748217  91.10403 2.057108  89.43960 2.095390  1.664429       2.936385 
1 1 1 5  9  14 o 738.4143 4.081641  5459.504       42.61981  5375.751       85.23962  5543.258       85.23962  732.7432 5.816473  744.0855 5.727811  -11.34235      8.163281 
1 1 1 5  9  15 o 179.5425 1.298905  322.5405       3.295846  308.8725       6.591691  336.2086       6.591691  175.7362 1.875451  183.3489 1.797582  -7.612701      2.597810 
1 1 1 5  9  16 o 240.9100 1.569640  580.5050       5.347671  583.8171       10.69534  577.1931       10.69534  241.5974 2.213464  240.2226 2.226131  1.374802       3.139281 
1 1 1 5  9  17 o 180.7071 1.372301  326.6926       3.505875  317.0151       7.011751  336.3701       7.011751  178.0294 1.969268  183.3848 1.911759  -5.355362      2.744602 
1 1 1 5  9  18 o 71.21680 1.493869  50.77865       1.502518  53.83215       3.005036  47.72514       3.005036  73.36061 2.048126  69.07298 2.175261  4.287628       2.987739 
1 1 1 5  9  19 o 73.24419 1.763951  53.70290       1.825640  51.18254       3.651280  56.22326       3.651280  71.52367 2.552498  74.96470 2.435333  -3.441032      3.527902 
1 1 1 5  9  20 o 385.2957 2.315737  1486.103       12.61792  1498.188       25.23584  1474.018       25.23584  386.8640 3.261590  383.7275 3.288250  3.136475       4.631475 
1 1 1 5  9  21 o 47.33281 2.661313  22.47315       1.777172  20.67982       3.554343  24.26647       3.554343  45.43842 3.911165  49.22719 3.610143  -3.788765      5.322626 
1 1 1 5  9  22 o 160.5900 1.495060  258.1584       3.392782  269.8716       6.785565  246.4453       6.785565  164.2369 2.065786  156.9430 2.161793  7.293839       2.990120 
1 1 1 5  9  23 o 87.86544 1.880987  77.51700       2.326479  68.92195       4.652959  86.11205       4.652959  82.97441 2.803852  92.75647 2.508159  -9.782059      3.761973 
1 1 1 5  9  24 o 83.22365 2.008125  69.43894       2.358792  74.47965       4.717583  64.39825       4.717583  86.25206 2.734766  80.19524 2.941312  6.056824       4.016249 
1 1 1 5  9  25 o 163.0946 1.674099  266.2203       3.861310  266.9635       7.722619  265.4771       7.722619  163.3225 2.364224  162.8668 2.370839  0.4556732      3.348198 
1 1 1 5  9  26 o 27.90149 5.870705  7.771087       2.601133  11.01847       5.202266  4.523710       5.202266  32.37574 8.056714  23.42723 8.541080  8.948507       11.74141 
1 1 1 5  9  27 f 47.88580 4.989886  25.21968       2.988880  12.27864       5.977760  38.16072       5.977760  34.13781 8.722326  61.63378 4.849418  -27.49598      9.979772 
1 1 1 5  9  28 o 217.1317 1.818264  472.6308       5.573857  504.3936       11.14771  440.8678       11.14771  224.4459 2.483386  209.8175 2.656527  14.62840       3.636528 
1 1 1 5  9  29 o 84.26044 2.996304  71.92699       3.522031  58.38817       7.044063  85.46581       7.044063  76.22653 4.620480  92.29435 3.816085  -16.06782      5.992607 
1 1 1 5  9  30 o 121.2028 2.686016  147.8122       4.588334  133.8049       9.176668  161.8196       9.176668  115.4243 3.975188  126.9813 3.613394  -11.55694      5.372033 
1 1 1 5  9  31 o 79.11362 4.261730  63.46119       4.749896  69.79438       9.499791  57.12799       9.499791  83.11622 5.714764  75.11103 6.323832  8.005188       8.523460 
1 1 1 5  9  32 o 119.0379 3.197355  142.8684       5.379983  137.7793       10.75997  147.9576       10.75997  116.9002 4.602201  121.1755 4.439828  -4.275246      6.394711 
1 1 1 5  9  33 o 52.02573 7.776579  29.92111       5.719262  42.45825       11.43852  17.38397       11.43852  63.93303 8.945708  40.11844 12.72301  23.81459       15.55316 
1 1 1 5  9  34 o 37.80376 13.62980  14.28200       13.21570  14.28200       13.21570  ?              ?         37.80376 13.62980  ?        ?         ?              ?        
1 1 1 5  9  35 o 31.09799 12.72650  5.783886       12.60176  5.783886       12.60176  ?              ?         31.09799 12.72650  ?        ?         ?              ?        
1 1 1 5  9  36 o 32.94575 13.63995  7.011751       14.66974  7.011751       14.66974  ?              ?         32.94575 13.63995  ?        ?         ?              ?        
1 1 1 5  9  37 o 76.95158 11.42137  66.30466       17.57784  66.30466       17.57784  ?              ?         76.95158 11.42137  ?        ?         ?              ?        
1 1 1 5  9  38 o 62.46577 15.68329  50.53630       19.58120  50.53630       19.58120  ?              ?         62.46577 15.68329  ?        ?         ?              ?        
1 1 1 5  10 0  o 472.8247 4.713002  2237.007       44.55854  2237.007       44.55854  2237.007       44.55854  472.8247 4.713002  472.8247 4.713002  0.000000       0.000000 
1 1 1 5  10 1  o 188.4125 1.098127  355.1597       2.924255  369.3932       5.848510  340.9261       5.848510  192.1897 1.521546  184.6353 1.583801  7.554443       2.196253 
1 1 1 5  10 2  o 244.5003 1.327327  597.9698       4.588334  581.9430       9.176668  613.9967       9.176668  241.2228 1.902115  247.7777 1.851794  -6.554932      2.654653 
1 1 1 5  10 3  o 310.2016 1.735810  962.8555       7.609527  1004.393       15.21905  921.3182       15.21905  316.8968 2.401263  303.5064 2.507205  13.39041       3.471619 
1 1 1 5  10 4  o 334.4860 1.861584  1119.085       8.805079  1137.164       17.61016  1101.006       17.61016  337.1885 2.611322  331.7836 2.653862  5.404938       3.723169 
1 1 1 5  10 5  o 608.0801 3.163224  3700.492       27.19073  3825.088       54.38146  3575.896       54.38146  618.3251 4.397481  597.8350 4.548199  20.49005       6.326449 
1 1 1 5  10 6  o 122.6346 1.028825  150.8011       1.777172  166.3433       3.554343  135.2589       3.554343  128.9714 1.377958  116.2978 1.528121  12.67357       2.057650 
1 1 1 5  10 7  o 249.5229 1.476941  623.4319       5.202266  579.9073       10.40453  666.9564       10.40453  240.8014 2.160397  258.2445 2.014473  -17.44312      2.953882 
1 1 1 5  10 8  o 648.8378 3.431500  4214.627       31.45594  3997.699       62.91188  4431.556       62.91188  632.1211 4.976252  665.5544 4.726276  -33.43335      6.863000 
1 1 1 5  10 9  o 664.5487 3.543274  4418.808       33.29773  4480.477       66.59548  4357.141       66.59548  669.1885 4.975838  659.9089 5.045809  9.279663       7.086547 
1 1 1 5  10 10 o 229.8285 1.476738  528.3693       4.798364  513.5057       9.596727  543.2329       9.596727  226.5948 2.117597  233.0621 2.058835  -6.467270      2.953475 
1 1 1 5  10 11 o 768.4146 4.217838  5910.065       45.83488  5940.794       91.66975  5879.336       91.66975  770.4141 5.949382  766.4151 5.980425  3.999023       8.435676 
1 1 1 5  10 12 o 310.4966 1.869810  964.5356       8.207302  995.5717       16.41460  933.4999       16.41460  315.4944 2.601410  305.4988 2.686525  9.995575       3.739619 
1 1 1 5  10 13 o 192.9716 1.314279  372.4305       3.586656  374.7571       7.173312  370.1041       7.173312  193.5744 1.852856  192.3688 1.864469  1.205627       2.628559 
1 1 1 5  10 14 o 400.3270 2.247010  1603.768       12.71486  1544.427       25.42971  1663.110       25.42971  392.9154 3.236029  407.7386 3.118384  -14.82318      4.494019 
1 1 1 5  10 15 f 92.64349 1.233786  85.86971       1.615611  82.62233       3.231221  89.11708       3.231221  90.89087 1.777528  94.39611 1.711523  -3.505241      2.467573 
1 1 1 5  10 16 o 189.0450 1.389988  357.4700       3.715904  362.0583       7.431809  352.8817       7.431809  190.2586 1.953081  187.8315 1.978318  2.427109       2.779977 
1 1 1 5  10 17 f 669.7748 3.776488  4493.999       35.76962  4447.453       71.53925  4540.544       71.53925  666.3001 5.368395  673.2495 5.312981  -6.949402      7.552975 
1 1 1 5  10 18 o 118.5285 1.374751  140.9459       2.294167  125.6299       4.588334  156.2619       4.588334  112.0676 2.047128  124.9894 1.835490  -12.92179      2.749501 
1 1 1 5  10 19 o 280.7836 1.824145  789.2742       7.237936  824.8338       14.47587  753.7147       14.47587  287.1158 2.520911  274.4514 2.637238  12.66443       3.648290 
1 1 1 5  10 20 o 94.28702 1.626277  89.48867       2.148762  75.61058       4.297524  103.3668       4.297524  86.92752 2.471901  101.6465 2.113956  -14.71899      3.252554 
1 1 1 5  10 21 o 96.40918 1.481939  93.02686       2.019513  96.41965       4.039027  89.63408       4.039027  98.16875 2.057186  94.64960 2.133673  3.519157       2.963878 
1 1 1 5  10 22 o 28.92295 4.726791  8.805079       1.922577  6.203945       3.845154  11.40621       3.845154  24.65948 7.293554  33.18642 6.014506  -8.526949      9.453582 
1 1 1 5  10 23 f 128.6103 1.502307  165.6001       2.730382  172.9996       5.460764  158.2006       5.460764  131.4870 2.076541  125.7336 2.171561  5.753433       3.004613 
1 1 1 5  10 24 o 192.5074 1.692991  371.1704       4.604490  352.0093       9.208981  390.3315       9.208981  187.5306 2.455327  197.4841 2.331576  -9.953430      3.385982 
1 1 1 5  10 25 f 110.3253 1.915667  121.8494       2.988880  122.2371       5.977760  121.4616       5.977760  110.5010 2.704843  110.1496 2.713473  0.3514481      3.831333 
1 1 1 5  10 26 o 224.7030 1.698104  505.4600       5.396140  502.6811       10.79228  508.2388       10.79228  224.0847 2.408081  225.3214 2.394864  -1.236694      3.396208 
1 1 1 5  10 27 o 176.0130 1.837185  310.2780       4.572178  303.0239       9.144357  317.5321       9.144357  173.9523 2.628410  178.0736 2.567577  -4.121338      3.674369 
1 1 1 5  10 28 o 108.6597 2.549517  118.5535       3.909778  127.2778       7.819556  109.8292       7.819556  112.6742 3.469984  104.6452 3.736222  8.029015       5.099033 
1 1 1 5  10 29 o 122.0115 2.516442  149.6217       4.329836  162.5628       8.659673  136.6807       8.659673  127.3147 3.400893  116.7083 3.709965  10.60641       5.032884 
1 1 1 5  10 30 o 36.30824 7.359468  13.39341       4.313681  21.06756       8.627361  5.719262       8.627361  44.41922 9.958736  28.19725 10.83839  16.22196       14.71894 
1 1 1 5  10 31 o 102.4586 3.296883  106.1779       4.749896  93.22074       9.499791  119.1351       9.499791  96.13541 4.940838  108.7817 4.366447  -12.64629      6.593766 
1 1 1 5  10 32 o 145.5848 2.614353  213.2283       5.379983  205.5380       10.75997  220.9186       10.75997  142.9436 3.763709  148.2260 3.629581  -5.282364      5.228706 
1 1 1 5  10 33 o 74.64976 5.575490  57.64499       5.864666  63.13807       11.72933  52.15191       11.72933  78.32899 7.487224  70.97052 8.263525  7.358475       11.15098 
1 1 1 5  10 34 o 100.9126 4.885046  105.4024       6.914814  90.37727       13.82963  120.4276       13.82963  93.46799 7.398056  108.3573 6.381494  -14.88930      9.770092 
1 1 1 5  10 35 o 31.63946 13.06647  5.783886       13.40957  5.783886       13.40957  ?              ?         31.63946 13.06647  ?        ?         ?              ?        
1 1 1 5  10 36 o 74.81165 11.10020  61.84558       16.60848  61.84558       16.60848  ?              ?         74.81165 11.10020  ?        ?         ?              ?        
1 1 1 5  10 37 o 107.7512 8.441569  124.2081       18.19178  124.2081       18.19178  ?              ?         107.7512 8.441569  ?        ?         ?              ?        
1 1 1 5  10 38 f 23.96552 11.70563  -25.36509      18.54721  -25.36509      18.54721  ?              ?         23.96552 11.70563  ?        ?         ?              ?        
1 1 1 5  11 0  o 232.9867 2.580287  543.0714       12.02014  543.0714       12.02014  543.0714       12.02014  232.9867 2.580287  232.9867 2.580287  0.000000       0.000000 
1 1 1 5  11 1  o 635.1278 3.093902  4035.828       27.78850  3993.983       55.57700  4077.672       55.57700  631.8336 4.398073  638.4220 4.352686  -6.588379      6.187805 
1 1 1 5  11 2  o 297.3557 1.598259  884.3207       6.720941  877.9229       13.44188  890.7185       13.44188  296.2799 2.268443  298.4315 2.252088  -2.151581      3.196519 
1 1 1 5  11 3  o 212.7523 1.315186  455.0529       3.925934  389.3622       7.851868  520.7437       7.851868  197.3140 1.989689  228.1906 1.720463  -30.87663      2.630371 
1 1 1 5  11 4  o 275.7715 1.549446  760.6135       6.042384  771.3895       12.08477  749.8373       12.08477  277.7254 2.175669  273.8177 2.206718  3.907623       3.098893 
1 1 1 5  11 5  o 152.8466 1.098720  233.6335       2.374948  232.4864       4.749896  234.7805       4.749896  152.4714 1.557635  153.2219 1.550006  -0.7504578     2.197440 
1 1 1 5  11 6  o 278.9307 1.581014  778.1266       6.236257  787.3841       12.47251  768.8691       12.47251  280.5901 2.222550  277.2712 2.249154  3.318909       3.162029 
1 1 1 5  11 7  o 244.4155 1.491113  597.4690       5.153798  589.7949       10.30760  605.1432       10.30760  242.8456 2.122253  245.9854 2.095164  -3.139786      2.982225 
1 1 1 5  11 8  o 388.3101 2.199157  1508.851       12.06861  1572.765       24.13722  1444.938       24.13722  396.5398 3.043481  380.0804 3.175279  16.45941       4.398314 
1 1 1 5  11 9  o 130.9990 1.186098  171.6263       2.197231  173.8720       4.394461  169.3806       4.394461  131.8561 1.666385  130.1418 1.688336  1.714279       2.372196 
1 1 1 5  11 10 o 923.3191 5.073784  8538.034       66.24004  8724.847       132.4801  8351.222       132.4801  933.4354 7.096371  913.2028 7.253596  20.23267       10.14757 
1 1 1 5  11 11 o 68.66673 1.314463  47.15967       1.276332  47.95132       2.552665  46.36803       2.552665  69.24318 1.843261  68.09029 1.874471  1.152885       2.628926 
1 1 1 5  11 12 o 89.84903 1.297142  80.74822       1.647923  82.52539       3.295846  78.97105       3.295846  90.83801 1.814134  88.86005 1.854515  1.977951       2.594283 
1 1 1 5  11 13 o 76.30181 1.203302  58.40433       1.292489  51.95804       2.584977  64.85061       2.584977  72.07761 1.793190  80.52602 1.605057  -8.448410      2.406603 
1 1 1 5  11 14 o 209.3083 1.392720  438.3636       4.119807  419.9295       8.239614  456.7978       8.239614  204.9048 2.010596  213.7119 1.927739  -8.807144      2.785439 
1 1 1 5  11 15 o 278.7888 1.881067  777.5773       7.415653  764.6361       14.83131  790.5183       14.83131  276.4678 2.682284  281.1097 2.637993  -4.641876      3.762135 
1 1 1 5  11 16 o 377.5634 2.175527  1426.374       11.61624  1433.337       23.23248  1419.411       23.23248  378.4856 3.069137  376.6413 3.084165  1.844238       4.351055 
1 1 1 5  11 17 o 298.3387 1.846070  890.6054       7.787243  869.8125       15.57449  911.3984       15.57449  294.8539 2.641052  301.8235 2.580066  -6.969574      3.692140 
1 1 1 5  11 18 o 155.4514 1.345136  241.7600       2.956567  236.1377       5.913135  247.3823       5.913135  153.6430 1.924310  157.2598 1.880053  -3.616776      2.690273 
1 1 1 5  11 19 o 223.7061 1.603631  500.7263       5.073017  493.8275       10.14603  507.6249       10.14603  222.1643 2.283453  225.2480 2.252192  -3.083786      3.207261 
1 1 1 5  11 20 o 218.6405 1.562298  478.3015       4.830676  476.8960       9.661352  479.7072       9.661352  218.3190 2.212668  218.9619 2.206172  -0.6428833     3.124595 
1 1 1 5  11 21 f 305.0507 1.972399  932.1912       8.498112  877.6644       16.99622  986.7181       16.99622  296.1133 2.869885  313.9880 2.706508  -17.87469      3.944797 
1 1 1 5  11 22 o 50.13302 2.616297  25.30046       1.841796  21.84306       3.683592  28.75787       3.683592  46.68478 3.945174  53.58125 3.437389  -6.896465      5.232594 
1 1 1 5  11 23 f 138.3596 1.643754  191.6437       3.215065  185.4398       6.430130  197.8477       6.430130  136.1176 2.361976  140.6015 2.286651  -4.483932      3.287507 
1 1 1 5  11 24 o 172.9615 1.631558  299.4050       3.990559  295.1398       7.981117  303.6702       7.981117  171.7285 2.323761  174.1945 2.290864  -2.465973      3.263115 
1 1 1 5  11 25 o 90.41901 2.073899  81.92762       2.649601  77.96937       5.299203  85.88586       5.299203  88.23018 3.003056  92.60785 2.861098  -4.377670      4.147798 
1 1 1 5  11 26 f 190.5779 1.618987  363.6417       4.362149  353.3664       8.724298  373.9169       8.724298  187.8820 2.321749  193.2737 2.256980  -5.391647      3.237974 
1 1 1 5  11 27 o 128.1485 2.095100  164.9862       3.780529  182.6286       7.561058  147.3437       7.561058  135.0321 2.799727  121.2649 3.117580  13.76721       4.190200 
1 1 1 5  11 28 o 208.4102 1.721443  434.9708       5.073017  443.3236       10.14603  426.6182       10.14603  210.4141 2.410968  206.4063 2.457782  4.007828       3.442885 
1 1 1 5  11 29 o 44.09607 6.379607  20.61519       3.845154  23.03861       7.690307  18.19178       7.690307  46.83887 8.524561  41.35327 9.493649  5.485607       12.75921 
1 1 1 5  11 30 o 125.4864 2.704401  158.5560       4.782208  173.9366       9.564416  143.1754       9.564416  131.6148 3.633487  119.3580 4.006608  12.25680       5.408803 
1 1 1 5  11 31 o 172.6384 2.075840  299.4696       5.056861  276.5279       10.11372  322.4113       10.11372  165.9940 3.046412  179.2829 2.820605  -13.28886      4.151679 
1 1 1 5  11 32 o 76.22907 4.511188  59.21214       4.862988  58.51742       9.725976  59.90684       9.725976  75.77340 6.417804  76.68475 6.341533  -0.9113464     9.022375 
1 1 1 5  11 33 o 92.56284 4.451395  88.50315       5.719262  107.5997       11.43852  69.40664       11.43852  102.8783 5.559252  82.24740 6.953731  20.63087       8.902789 
1 1 1 5  11 34 o 72.70327 5.877597  55.17310       6.042384  54.15527       12.08477  56.19093       12.08477  72.00328 8.391818  73.40326 8.231766  -1.399979      11.75519 
1 1 1 5  11 35 o 71.88982 10.06810  55.67395       14.47587  55.67395       14.47587  ?              ?         71.88982 10.06810  ?        ?         ?              ?        
1 1 1 5  11 36 o 25.04737 11.96276  -16.41460      16.67310  -16.41460      16.67310  ?              ?         25.04737 11.96276  ?        ?         ?              ?        
1 1 1 5  11 37 o 99.00720 8.518055  105.2086       16.86698  105.2086       16.86698  ?              ?         99.00720 8.518055  ?        ?         ?              ?        
1 1 1 5  11 38 o 78.40781 13.06371  74.05959       20.48594  74.05959       20.48594  ?              ?         78.40781 13.06371  ?        ?         ?              ?        
1 1 1 5  12 0  o 176.2171 2.182805  310.6819       7.690307  310.6819       7.690307  310.6819       7.690307  176.2171 2.182805  176.2171 2.182805  0.000000       0.000000 
1 1 1 5  12 1  o 319.4812 1.696622  1021.470       7.657995  969.0109       15.31599  1073.929       15.31599  311.2711 2.460233  327.6912 2.336955  -16.42004      3.393244 
1 1 1 5  12 2  f 485.7715 2.551649  2360.343       17.52938  2353.105       35.05875  2367.581       35.05875  485.0266 3.614107  486.5165 3.603039  -1.489960      5.103298 
1 1 1 5  12 3  o 649.0267 3.317983  4214.208       30.45426  4194.255       60.90853  4234.160       60.90853  647.4895 4.703437  650.5638 4.681211  -3.074341      6.635966 
1 1 1 5  12 4  o 234.9035 1.444408  551.8441       4.798364  550.4708       9.596727  553.2174       9.596727  234.6112 2.045241  235.1958 2.040158  -0.5846100     2.888815 
1 1 1 5  12 5  o 318.6135 1.810779  1015.314       8.158834  1005.071       16.31767  1025.557       16.31767  317.0061 2.573715  320.2209 2.547877  -3.214844      3.621559 
1 1 1 5  12 6  o 368.2006 2.016848  1356.014       10.50147  1371.977       21.00294  1340.052       21.00294  370.3682 2.835413  366.0330 2.868995  4.335175       4.033696 
1 1 1 5  12 7  o 307.5273 1.827720  945.8916       7.948804  939.8976       15.89761  951.8854       15.89761  306.5527 2.592965  308.5018 2.576583  -1.949066      3.655441 
1 1 1 5  12 8  o 225.2649 1.598033  507.6249       5.089174  522.8762       10.17835  492.3735       10.17835  228.6501 2.225747  221.8797 2.293664  6.770416       3.196067 
1 1 1 5  12 9  o 413.8098 2.258272  1712.903       13.21570  1707.119       26.43139  1718.687       26.43139  413.1109 3.199067  414.5087 3.188280  -1.397736      4.516543 
1 1 1 5  12 10 o 272.4203 1.716227  742.5831       6.607848  772.7465       13.21570  712.4197       13.21570  277.9565 2.377296  266.8841 2.475924  11.07239       3.432453 
1 1 1 5  12 11 o 177.8505 1.214084  316.3528       3.053504  312.8145       6.107008  319.8909       6.107008  176.8558 1.726550  178.8452 1.707345  -1.989426      2.428168 
1 1 1 5  12 12 o 111.1423 1.142620  123.6588       1.793328  115.9362       3.586656  131.3815       3.586656  107.6681 1.665608  114.6165 1.564633  -6.948410      2.285241 
1 1 1 5  12 13 o 113.7708 1.255453  129.4751       2.019513  132.6740       4.039027  126.2761       4.039027  115.1767 1.753405  112.3650 1.797280  2.811714       2.510905 
1 1 1 5  12 14 o 144.9579 1.334718  210.4656       2.730382  226.2824       5.460764  194.6488       5.460764  150.4135 1.815250  139.5022 1.957232  10.91132       2.669436 
1 1 1 5  12 15 o 119.8097 1.145924  143.7086       1.938733  134.6773       3.877466  152.7398       3.877466  116.0407 1.670736  123.5787 1.568825  -7.538002      2.291848 
1 1 1 5  12 16 o 169.7954 1.299723  288.5481       3.118129  274.2984       6.236257  302.7977       6.236257  165.5993 1.882936  173.9916 1.792115  -8.392258      2.599447 
1 1 1 5  12 17 o 100.5702 1.268138  101.5573       1.793328  89.05246       3.586656  114.0621       3.586656  94.35320 1.900654  106.7871 1.679348  -12.43394      2.536276 
1 1 1 5  12 18 o 224.6012 1.483377  505.4116       4.701427  543.9115       9.402855  466.9115       9.402855  233.1720 2.016292  216.0305 2.176280  17.14148       2.966753 
1 1 1 5  12 19 o 17.29530 4.612564  2.116450       1.550986  1.454050       3.101973  2.778851       3.101973  16.30021 6.442868  18.29040 6.602455  -1.990191      9.225127 
1 1 1 5  12 20 f 311.0556 2.002322  968.6879       8.805079  938.9606       17.61016  998.4151       17.61016  306.2772 2.874872  315.8341 2.787881  -9.556915      4.004644 
1 1 1 5  12 21 o 288.5244 1.841634  833.3644       7.512590  855.1104       15.02518  811.6182       15.02518  292.2929 2.570226  284.7559 2.638256  7.537018       3.683268 
1 1 1 5  12 22 o 40.49834 3.092584  16.51154       1.761016  18.54721       3.522031  14.47587       3.522031  43.01162 4.094279  37.98507 4.636074  5.026550       6.185168 
1 1 1 5  12 23 o 141.3417 1.637159  200.3034       3.263534  217.3643       6.527067  183.2426       6.527067  147.3770 2.214411  135.3064 2.411958  12.07063       3.274318 
1 1 1 5  12 24 o 131.8955 1.645709  174.1144       3.069660  175.3261       6.139321  172.9027       6.139321  132.3549 2.319265  131.4362 2.335476  0.9186859      3.291419 
1 1 1 5  12 25 o 243.0282 1.739835  591.4266       5.977760  574.0265       11.95552  608.8267       11.95552  239.4483 2.496471  246.6080 2.423992  -7.159714      3.479671 
1 1 1 5  12 26 o 41.48697 5.140852  19.41964       2.843475  6.300881       5.686950  32.53840       5.686950  26.07840 8.985339  56.89554 4.997712  -30.81714      10.28170 
1 1 1 5  12 27 o 24.18350 6.474196  3.812841       3.150441  6.850189       6.300881  0.7754931      6.300881  27.26197 9.451652  21.10503 8.850262  6.156946       12.94839 
1 1 1 5  12 28 f 164.4280 1.841428  270.8571       4.281368  265.5418       8.562737  276.1725       8.562737  162.8117 2.629645  166.0443 2.578449  -3.232651      3.682856 
1 1 1 5  12 29 o 50.88635 5.747940  27.75619       3.845154  38.09610       7.690307  17.41628       7.690307  61.37193 6.265329  40.40077 9.638511  20.97116       11.49588 
1 1 1 5  12 30 o 174.3366 2.095758  305.3828       5.153798  280.2115       10.30760  330.5540       10.30760  167.1175 3.083937  181.5558 2.838686  -14.43826      4.191516 
1 1 1 5  12 31 o 38.37257 7.778721  15.71989       4.572178  10.85690       9.144357  20.58288       9.144357  33.20470 11.39839  43.54044 10.58823  -10.33574      15.55744 
1 1 1 5  12 32 o 93.78874 4.378569  91.47588       5.622325  117.2933       11.24465  65.65842       11.24465  107.5524 5.227523  80.02512 7.025701  27.52726       8.757138 
1 1 1 5  12 33 o 34.98999 12.85001  11.79396       11.79396  11.79396       11.79396  ?              ?         34.98999 12.85001  ?        ?         ?              ?        
1 1 1 5  12 34 o 106.7795 4.315469  117.0187       6.510911  122.5925       13.02182  111.4448       13.02182  109.3895 5.952043  104.1695 6.250302  5.219978       8.630938 
1 1 1 5  12 35 o 27.54375 12.50765  -4.459085      14.96055  -4.459085      14.96055  ?              ?         27.54375 12.50765  ?        ?         ?              ?        
1 1 1 5  12 36 o 28.30079 12.78749  -2.972723      15.41293  -2.972723      15.41293  ?              ?         28.30079 12.78749  ?        ?         ?              ?        
1 1 1 5  12 37 o 100.0035 8.578593  107.9551       17.15779  107.9551       17.15779  ?              ?         100.0035 8.578593  ?        ?         ?              ?        
1 1 1 5  12 38 o 29.61634 13.72228  -4.556022      19.35502  -4.556022      19.35502  ?              ?         29.61634 13.72228  ?        ?         ?              ?        
1 1 1 5  13 0  o 455.5715 4.657435  2076.609       42.42594  2076.609       42.42594  2076.609       42.42594  455.5715 4.657435  455.5715 4.657435  0.000000       0.000000 
1 1 1 5  13 1  o 156.9756 1.093173  247.7539       2.407260  283.9274       4.814519  211.5804       4.814519  168.4976 1.428661  145.4535 1.655003  23.04405       2.186346 
1 1 1 5  13 2  o 467.8476 2.424951  2189.524       16.04301  2156.808       32.08603  2222.240       32.08603  464.3511 3.454932  471.3440 3.403674  -6.992920      4.849902 
1 1 1 5  13 3  o 471.8102 2.489409  2226.861       16.60848  2188.313       33.21696  2265.409       33.21696  467.7251 3.550906  475.8954 3.489943  -8.170349      4.978819 
1 1 1 5  13 4  o 439.8629 2.366148  1935.372       14.71821  1914.434       29.43643  1956.311       29.43643  437.4828 3.364295  442.2430 3.328083  -4.760193      4.732296 
1 1 1 5  13 5  o 436.6010 2.341676  1908.053       14.44356  1807.610       28.88712  2008.495       28.88712  425.0982 3.397700  448.1037 3.223263  -23.00555      4.683352 
1 1 1 5  13 6  o 313.9312 1.736284  985.8618       7.706463  959.6728       15.41293  1012.051       15.41293  309.7600 2.487882  318.1023 2.422637  -8.342316      3.472567 
1 1 1 5  13 7  o 216.1274 1.432542  467.1862       4.378305  473.1154       8.756610  461.2568       8.756610  217.4991 2.013022  214.7557 2.038738  2.743423       2.865084 
1 1 1 5  13 8  o 253.7933 1.788752  644.6610       6.413974  612.0257       12.82795  677.2963       12.82795  247.3638 2.592932  260.2228 2.464801  -12.85902      3.577505 
1 1 1 5  13 9  o 167.5705 1.228497  281.0355       2.908099  265.8326       5.816198  296.2383       5.816198  163.0342 1.783736  172.1067 1.689707  -9.072540      2.456995 
1 1 1 5  13 10 o 452.1065 2.484050  2045.024       15.88145  2019.319       31.76291  2070.728       31.76291  449.2638 3.534996  454.9492 3.490819  -5.685425      4.968099 
1 1 1 5  13 11 o 233.2147 1.628953  544.5900       5.363828  580.3596       10.72766  508.8204       10.72766  240.8835 2.226731  225.5459 2.378154  15.33763       3.257905 
1 1 1 5  13 12 o 214.1684 1.509614  458.7850       4.572178  462.9048       9.144357  454.6652       9.144357  215.1302 2.125308  213.2066 2.144483  1.923615       3.019229 
1 1 1 5  13 13 o 198.7652 1.431460  395.2268       4.022871  385.5170       8.045741  404.9366       8.045741  196.3226 2.049112  201.2077 1.999362  -4.885071      2.862920 
1 1 1 5  13 14 o 179.4978 1.344519  322.5244       3.408938  304.2841       6.817877  340.7646       6.817877  174.4169 1.954477  184.5787 1.846875  -10.16180      2.689039 
1 1 1 5  13 15 o 191.5903 1.396552  367.3899       3.780529  349.3596       7.561058  385.4201       7.561058  186.8849 2.022918  196.2957 1.925936  -9.410812      2.793103 
1 1 1 5  13 16 o 257.3650 1.700271  662.7396       6.187789  674.0005       12.37558  651.4788       12.37558  259.5527 2.384020  255.1773 2.424898  4.375427       3.400542 
1 1 1 5  13 17 o 59.39411 2.159448  35.36572       1.809484  32.53840       3.618968  38.19304       3.618968  57.01397 3.173755  61.77424 2.929188  -4.760269      4.318897 
1 1 1 5  13 18 o 136.5063 1.180310  186.4253       2.278011  181.6270       4.556022  191.2237       4.556022  134.7487 1.690562  138.2638 1.647583  -3.515121      2.360621 
1 1 1 5  13 19 o 71.96420 1.702821  51.90957       1.728703  47.69283       3.457407  56.12632       3.457407  69.03446 2.504117  74.89395 2.308202  -5.859489      3.405642 
1 1 1 5  13 20 o 266.1757 1.738235  709.0430       6.543223  708.8330       13.08645  709.2531       13.08645  266.1362 2.458600  266.2151 2.457871  -0.7888794E-01 3.476470 
1 1 1 5  13 21 o 114.1323 1.487482  130.7029       2.391104  117.0995       4.782208  144.3064       4.782208  108.1728 2.210448  120.0918 1.991063  -11.91901      2.974964 
1 1 1 5  13 22 o 233.4969 1.698437  545.8502       5.606169  563.9451       11.21234  527.7554       11.21234  237.3717 2.361768  229.6222 2.441476  7.749512       3.396874 
1 1 1 5  13 23 o 384.7961 2.426304  1483.519       13.19954  1525.686       26.39908  1441.351       26.39908  390.2753 3.382110  379.3169 3.479818  10.95837       4.852607 
1 1 1 5  13 24 o 36.05039 4.699184  14.02350       2.278011  20.84138       4.556022  7.205624       4.556022  45.54773 5.001372  26.55306 7.957111  18.99467       9.398369 
1 1 1 5  13 25 o 94.28435 2.363651  89.11710       3.150441  86.27361       6.300881  91.96056       6.300881  92.77641 3.395735  95.79227 3.288826  -3.015862      4.727303 
1 1 1 5  13 26 o 222.7101 1.821004  496.6711       5.735418  495.6047       11.47084  497.7373       11.47084  222.4707 2.578055  222.9495 2.572519  -0.4787903     3.642008 
1 1 1 5  13 27 o 70.91148 3.273809  50.56861       3.279690  53.21821       6.559380  47.91902       6.559380  72.77972 4.506323  69.04324 4.750197  3.736488       6.547619 
1 1 1 5  13 28 o 50.76326 4.558354  26.10827       3.263534  23.91104       6.527067  28.30550       6.527067  48.59906 6.715220  52.92745 6.166051  -4.328392      9.116709 
1 1 1 5  13 29 o 112.4563 2.804390  127.4071       4.442930  140.2027       8.885859  114.6114       8.885859  118.1455 3.760558  106.7672 4.161325  11.37832       5.608781 
1 1 1 5  13 30 o 99.07431 3.315895  99.11771       4.636803  91.99288       9.273605  106.2426       9.273605  95.47861 4.856379  102.6700 4.516219  -7.191414      6.631791 
1 1 1 5  13 31 o 151.6333 2.549514  231.5009       5.460764  218.5921       10.92153  244.4096       10.92153  147.3767 3.705311  155.8898 3.502964  -8.513123      5.099027 
1 1 1 5  13 32 o 135.2138 3.104403  184.8582       5.929292  195.1011       11.85858  174.6152       11.85858  139.0015 4.265632  131.4261 4.511502  7.575394       6.208806 
1 1 1 5  13 33 o 92.43668 4.969488  88.24466       6.478599  95.54722       12.95720  80.94209       12.95720  96.38672 6.721464  88.48665 7.321555  7.900070       9.938976 
1 1 1 5  13 34 o 57.03394 11.56416  36.73899       12.73101  36.73899       12.73101  ?              ?         57.03394 11.56416  ?        ?         ?              ?        
1 1 1 5  13 35 o 88.13006 8.891078  83.01007       15.67142  83.01007       15.67142  ?              ?         88.13006 8.891078  ?        ?         ?              ?        
1 1 1 5  13 36 o 37.90573 15.32662  14.02350       18.03021  14.02350       18.03021  ?              ?         37.90573 15.32662  ?        ?         ?              ?        
1 1 1 5  13 37 o 44.49181 15.90631  26.26983       17.96559  26.26983       17.96559  ?              ?         44.49181 15.90631  ?        ?         ?              ?        
1 1 1 5  14 0  o 210.7429 2.538359  444.3575       10.69534  444.3575       10.69534  444.3575       10.69534  210.7429 2.538359  210.7429 2.538359  0.000000       0.000000 
1 1 1 5  14 1  o 496.6718 2.642850  2467.764       18.56337  2465.002       37.12674  2470.527       37.12674  496.3937 3.739646  496.9499 3.735461  -0.5562134     5.285699 
1 1 1 5  14 2  o 230.3838 1.403511  530.8735       4.572178  541.0357       9.144357  520.7113       9.144357  232.5893 1.965773  228.1783 2.003774  4.410995       2.807023 
1 1 1 5  14 3  o 77.64984 1.180268  61.42552       1.260176  44.94629       2.520353  77.90475       2.520353  67.03859 1.879778  88.26109 1.427783  -21.22250      2.360535 
1 1 1 5  14 4  o 425.7529 2.302293  1813.264       13.86194  1799.596       27.72388  1826.932       27.72388  424.1478 3.268187  427.3581 3.243636  -3.210327      4.604587 
1 1 1 5  14 5  o 362.8759 2.065730  1317.369       10.59841  1350.974       21.19681  1283.764       21.19681  367.5062 2.883872  358.2455 2.958420  9.260651       4.131461 
1 1 1 5  14 6  o 486.8862 2.666466  2373.752       18.33718  2510.982       36.67436  2236.522       36.67436  500.9788 3.660271  472.7936 3.878475  28.18521       5.332931 
1 1 1 5  14 7  o 110.7284 1.145283  122.6248       1.793328  124.2081       3.586656  121.0416       3.586656  111.4434 1.609183  110.0135 1.630099  1.429901       2.290566 
1 1 1 5  14 8  o 625.6209 3.728789  3918.082       32.99077  3930.231       65.98154  3905.933       65.98154  626.5919 5.265113  624.6499 5.281482  1.942017       7.457578 
1 1 1 5  14 9  o 340.4521 1.919569  1159.475       9.241293  1178.103       18.48259  1140.847       18.48259  343.1879 2.692780  337.7163 2.736407  5.471527       3.839139 
1 1 1 5  14 10 o 214.8743 1.483392  461.8062       4.507554  466.1683       9.015107  457.4440       9.015107  215.8894 2.087900  213.8593 2.107720  2.030090       2.966784 
1 1 1 5  14 11 o 164.2107 1.322375  269.7747       3.069660  278.7574       6.139321  260.7919       6.139321  166.9459 1.838716  161.4756 1.901006  5.470276       2.644749 
1 1 1 5  14 12 o 264.1396 1.783145  698.2831       6.656316  728.2849       13.31263  668.2812       13.31263  269.8188 2.466958  258.4604 2.575372  11.35834       3.566290 
1 1 1 5  14 13 o 161.0924 1.333337  259.5802       3.037348  255.7512       6.074697  263.4092       6.074697  159.9040 1.899482  162.2809 1.871661  -2.376907      2.666673 
1 1 1 5  14 14 o 121.9824 1.349402  148.8947       2.326479  154.7755       4.652959  143.0139       4.652959  124.3929 1.870267  119.5719 1.945674  4.821053       2.698805 
1 1 1 5  14 15 o 49.08625 2.167528  24.13722       1.502518  25.62359       3.005036  22.65086       3.005036  50.60028 2.969387  47.57222 3.158394  3.028065       4.335056 
1 1 1 5  14 16 o 142.7693 1.362897  204.1647       2.746538  218.6891       5.493076  189.6404       5.493076  147.8560 1.857577  137.6827 1.994832  10.17329       2.725793 
1 1 1 5  14 17 o 340.5410 2.108269  1161.333       10.14603  1212.257       20.29207  1110.409       20.29207  348.0179 2.915377  333.0641 3.046272  14.95386       4.216538 
1 1 1 5  14 18 f 131.0625 1.334078  171.8848       2.471884  166.7310       4.943769  177.0386       4.943769  129.0964 1.914759  133.0287 1.858159  -3.932312      2.668156 
1 1 1 5  14 19 o 117.2308 1.452018  137.5046       2.407260  138.3286       4.814519  136.6807       4.814519  117.5822 2.047299  116.8794 2.059610  0.7028503      2.904037 
1 1 1 5  14 20 o 97.54593 1.723899  95.32103       2.374948  101.0080       4.749896  89.63408       4.749896  100.4609 2.364051  94.63092 2.509695  5.830025       3.447798 
1 1 1 5  14 21 o 100.7091 1.690485  101.5250       2.407260  103.6576       4.814519  99.39237       4.814519  101.7679 2.365442  99.65029 2.415708  2.117592       3.380970 
1 1 1 5  14 22 o 342.3661 2.183181  1174.080       10.56609  1213.162       21.13219  1134.999       21.13219  348.0737 3.035591  336.6586 3.138519  11.41516       4.366362 
1 1 1 5  14 23 o 61.45671 2.877202  38.66156       2.423416  49.56694       4.846832  27.75619       4.846832  70.32911 3.445822  52.58431 4.608630  17.74480       5.754404 
1 1 1 5  14 24 o 293.4759 1.903578  862.5100       7.900336  870.0387       15.80067  854.9812       15.80067  294.7585 2.680274  292.1932 2.703806  2.565369       3.807156 
1 1 1 5  14 25 o 152.6206 1.777321  233.5204       3.828998  217.1058       7.657995  249.9350       7.657995  147.2431 2.600461  157.9982 2.423444  -10.75516      3.554641 
1 1 1 5  14 26 o 79.09274 2.689656  63.25116       2.972723  74.41503       5.945447  52.08729       5.945447  86.15019 3.450629  72.03528 4.126761  14.11491       5.379312 
1 1 1 5  14 27 o 218.4447 1.851349  478.0592       5.719262  480.6118       11.43852  475.5065       11.43852  219.0290 2.611190  217.8604 2.625196  1.168594       3.702698 
1 1 1 5  14 28 o 202.6781 1.938990  411.7222       5.557701  410.2036       11.11540  413.2409       11.11540  202.3035 2.747210  203.0528 2.737072  -0.7493286     3.877980 
1 1 1 5  14 29 o 150.9052 2.430112  228.7220       5.186110  229.8045       10.37222  227.6396       10.37222  151.2638 3.428520  150.5465 3.444856  0.7173157      4.860224 
1 1 1 5  14 30 o 83.21999 4.025600  70.24676       4.733739  73.54260       9.467479  66.95091       9.467479  85.20018 5.556020  81.23978 5.826874  3.960396       8.051200 
1 1 1 5  14 31 o 65.80563 5.261225  44.63932       4.879144  40.45489       9.758288  48.82376       9.758288  62.62624 7.790895  68.98502 7.072760  -6.358776      10.52245 
1 1 1 5  14 32 o 35.98929 8.156005  13.58729       4.895300  19.09652       9.790600  8.078053       9.790600  41.33495 11.45488  30.64363 11.61324  10.69133       16.31201 
1 1 1 5  14 33 o 23.69212 10.85291  -6.300881      11.69702  -6.300881      11.69702  ?              ?         23.69212 10.85291  ?        ?         ?              ?        
1 1 1 5  14 34 o 25.77906 11.46046  -1.809484      11.92321  -1.809484      11.92321  ?              ?         25.77906 11.46046  ?        ?         ?              ?        
1 1 1 5  14 35 o 25.37983 11.62361  -5.686950      13.40957  -5.686950      13.40957  ?              ?         25.37983 11.62361  ?        ?         ?              ?        
1 1 1 5  14 36 o 75.04398 9.838685  62.10407       14.76668  62.10407       14.76668  ?              ?         75.04398 9.838685  ?        ?         ?              ?        
1 1 1 5  14 37 f 47.15756 15.90747  30.95510       17.80403  30.95510       17.80403  ?              ?         47.15756 15.90747  ?        ?         ?              ?        
1 1 1 5  15 0  f 145.6351 2.197644  212.2590       6.397818  212.2590       6.397818  212.2590       6.397818  145.6351 2.197644  145.6351 2.197644  0.000000       0.000000 
1 1 1 5  15 1  o 285.0118 1.618828  813.6378       6.510911  875.2409       13.02182  752.0344       13.02182  295.8190 2.200978  274.2047 2.374471  21.61429       3.237656 
1 1 1 5  15 2  o 263.3418 1.505467  693.6464       5.606169  682.7894       11.21234  704.5032       11.21234  261.2805 2.145652  265.4032 2.112322  -4.122742      3.010934 
1 1 1 5  15 3  o 424.8575 2.256007  1805.720       13.55497  1805.154       27.10995  1806.285       27.10995  424.7910 3.190975  424.9240 3.189976  -0.1330872     4.512014 
1 1 1 5  15 4  o 559.1903 2.984846  3129.066       23.60407  3105.010       47.20815  3153.123       47.20815  557.0394 4.237416  561.3413 4.204941  -4.301941      5.969692 
1 1 1 5  15 5  o 583.2717 3.110380  3404.576       25.65590  3433.980       51.31179  3375.172       51.31179  585.7924 4.379692  580.7511 4.417710  5.041260       6.220760 
1 1 1 5  15 6  o 492.2184 2.623466  2424.531       18.25640  2493.792       36.51280  2355.270       36.51280  499.2540 3.656736  485.1828 3.762788  14.07123       5.246932 
1 1 1 5  15 7  o 603.8096 3.606498  3649.794       30.79354  3591.955       61.58708  3707.633       61.58708  599.0200 5.140653  608.5991 5.059741  -9.579041      7.212995 
1 1 1 5  15 8  o 288.4380 2.087289  832.2818       8.514269  828.9375       17.02854  835.6262       17.02854  287.8582 2.957799  289.0177 2.945933  -1.159454      4.174578 
1 1 1 5  15 9  o 72.60350 1.598127  53.62212       1.599455  67.37096       3.198909  39.87327       3.198909  82.07195 1.948844  63.13506 2.533386  18.93689       3.196254 
1 1 1 5  15 10 o 36.92263 2.789908  14.07197       1.389425  9.241293       2.778851  18.90265       2.778851  30.38101 4.573335  43.46424 3.196709  -13.08324      5.579815 
1 1 1 5  15 11 o 116.9538 1.222127  136.8907       2.019513  130.1213       4.039027  143.6601       4.039027  114.0597 1.770575  119.8478 1.685065  -5.788101      2.444255 
1 1 1 5  15 12 o 349.4599 2.209907  1222.032       10.92153  1227.250       21.84306  1216.813       21.84306  350.2065 3.118597  348.7133 3.131951  1.493256       4.419815 
1 1 1 5  15 13 o 298.6824 1.946939  892.6735       8.223458  903.1263       16.44692  882.2203       16.44692  300.4323 2.737209  296.9326 2.769470  3.499664       3.893877 
1 1 1 5  15 14 o 126.3323 1.270158  159.9939       2.261855  174.9060       4.523710  145.0818       4.523710  132.2342 1.710492  120.4304 1.878144  11.80384       2.540316 
1 1 1 5  15 15 o 257.6743 1.720214  664.3552       6.268569  664.4683       12.53714  664.2422       12.53714  257.6963 2.432542  257.6523 2.432956  0.4391479E-01  3.440427 
1 1 1 5  15 16 o 39.41720 3.292469  15.71989       1.809484  12.69870       3.618968  18.74108       3.618968  35.58487 5.084981  43.24953 4.183824  -7.664658      6.584939 
1 1 1 5  15 17 o 229.1048 1.585688  525.2026       5.137642  527.5615       10.27528  522.8439       10.27528  229.6196 2.237458  228.5901 2.247535  1.029572       3.171377 
1 1 1 5  15 18 o 95.72867 1.540052  91.71821       2.084138  94.64248       4.168275  88.79396       4.168275  97.25603 2.142939  94.20130 2.212430  3.054726       3.080103 
1 1 1 5  15 19 o 218.6504 1.694772  478.8509       5.234579  452.5002       10.46916  505.2014       10.46916  212.6247 2.461887  224.6762 2.329833  -12.05148      3.389544 
1 1 1 5  15 20 o 101.3803 1.751140  103.4960       2.488041  119.4583       4.976081  87.53378       4.976081  109.2528 2.277325  93.50786 2.660782  15.74490       3.502281 
1 1 1 5  15 21 o 177.2833 1.521058  314.5432       3.812841  321.5065       7.625682  307.5800       7.625682  179.2472 2.127141  175.3195 2.174797  3.927765       3.042116 
1 1 1 5  15 22 f 435.0140 2.376660  1896.097       14.62128  1897.115       29.24255  1895.079       29.24255  435.1310 3.360202  434.8970 3.362009  0.2339783      4.753321 
1 1 1 5  15 23 o 66.68549 2.945209  44.94629       2.746538  52.63659       5.493076  37.25598       5.493076  72.45158 3.790860  60.91938 4.508480  11.53220       5.890417 
1 1 1 5  15 24 o 199.1139 1.790189  397.0040       5.040706  392.1733       10.08141  401.8347       10.08141  197.9009 2.547086  200.3269 2.516239  -2.426071      3.580378 
1 1 1 5  15 25 o 119.9297 1.933723  144.0640       3.279690  143.4339       6.559380  144.6941       6.559380  119.6670 2.740681  120.1924 2.728701  -0.5253830     3.867446 
1 1 1 5  15 26 o 131.3954 2.182908  173.0965       4.055182  177.7818       8.110365  168.4113       8.110365  133.1783 3.044929  129.6125 3.128698  3.565781       4.365816 
1 1 1 5  15 27 o 242.9055 1.937725  591.3135       6.656316  596.0634       13.31263  586.5637       13.31263  243.8832 2.729305  241.9278 2.751365  1.955429       3.875450 
1 1 1 5  15 28 o 116.8767 2.523619  137.2461       4.168275  143.2077       8.336551  131.2845       8.336551  119.4271 3.490227  114.3263 3.645946  5.100769       5.047237 
1 1 1 5  15 29 o 61.43893 4.729085  39.98637       3.845154  24.16954       7.690307  55.80319       7.690307  48.56694 7.917224  74.31093 5.174412  -25.74399      9.458170 
1 1 1 5  15 30 o 75.90771 3.995137  58.58204       4.281368  62.49182       8.562737  54.67226       8.562737  78.48306 5.455150  73.33236 5.838307  5.150696       7.990275 
1 1 1 5  15 31 o 129.8942 2.867281  170.2854       5.266891  172.1918       10.53378  168.3789       10.53378  130.6281 4.031975  129.1604 4.077791  1.467682       5.734562 
1 1 1 5  15 32 o 21.91943 10.23179  -8.724298      11.01847  -8.724298      11.01847  ?              ?         21.91943 10.23179  ?        ?         ?              ?        
1 1 1 5  15 33 o 31.74600 12.70592  7.625682       12.21402  7.625682       12.21402  ?              ?         31.74600 12.70592  ?        ?         ?              ?        
1 1 1 5  15 34 o 41.84267 13.65489  20.58288       13.11876  20.58288       13.11876  ?              ?         41.84267 13.65489  ?        ?         ?              ?        
1 1 1 5  15 35 o 49.52942 14.81350  31.05204       15.80067  31.05204       15.80067  ?              ?         49.52942 14.81350  ?        ?         ?              ?        
1 1 1 5  15 36 o 43.71095 15.64476  25.04197       17.38397  25.04197       17.38397  ?              ?         43.71095 15.64476  ?        ?         ?              ?        
1 1 1 5  15 37 o 50.49582 16.31316  36.73899       18.74108  36.73899       18.74108  ?              ?         50.49582 16.31316  ?        ?         ?              ?        
1 1 1 5  16 0  o 180.6980 2.298656  326.7088       8.304239  326.7088       8.304239  326.7088       8.304239  180.6980 2.298656  180.6980 2.298656  0.000000       0.000000 
1 1 1 5  16 1  o 288.3426 1.547039  832.2333       6.300881  879.3770       12.60176  785.0899       12.60176  296.5175 2.124961  280.1677 2.248968  16.34982       3.094078 
1 1 1 5  16 2  o 316.1093 1.800363  999.7238       8.045742  1029.661       16.09148  969.7866       16.09148  320.8446 2.507676  311.3740 2.583947  9.470551       3.600725 
1 1 1 5  16 3  o 436.4280 2.581712  1906.049       15.92992  1853.946       31.85984  1958.152       31.85984  430.4587 3.700685  442.3974 3.600818  -11.93863      5.163425 
1 1 1 5  16 4  o 253.8171 1.665433  644.4025       5.977760  652.3190       11.95552  636.4860       11.95552  255.3766 2.340762  252.2576 2.369704  3.118988       3.330866 
1 1 1 5  16 5  o 237.7603 1.635404  565.8353       5.493076  535.6719       10.98615  595.9988       10.98615  231.4171 2.373669  244.1036 2.250306  -12.68651      3.270808 
1 1 1 5  16 6  o 350.5121 2.191414  1229.609       10.85690  1276.429       21.71381  1182.789       21.71381  357.1910 3.039523  343.8333 3.157607  13.35770       4.382828 
1 1 1 5  16 7  o 346.5713 2.330608  1201.869       11.42237  1188.346       22.84473  1215.392       22.84473  344.6204 3.314478  348.5222 3.277372  -3.901825      4.661216 
1 1 1 5  16 8  o 125.9667 1.489837  158.8953       2.649601  169.5099       5.299203  148.2807       5.299203  130.1799 2.035338  121.7535 2.176203  8.426460       2.979674 
1 1 1 5  16 9  o 253.0123 1.716808  640.6382       6.139321  666.1163       12.27864  615.1600       12.27864  258.0472 2.379146  247.9773 2.475759  10.06992       3.433616 
1 1 1 5  16 10 o 348.3908 2.197207  1214.616       10.82459  1195.326       21.64918  1233.906       21.64918  345.6223 3.131914  351.1593 3.082530  -5.536987      4.394414 
1 1 1 5  16 11 o 556.8638 3.304976  3106.076       26.02749  3104.687       52.05498  3107.466       52.05498  556.7391 4.674989  556.9886 4.672894  -0.2495117     6.609952 
1 1 1 5  16 12 o 167.0098 1.341807  279.1614       3.166597  266.1557       6.333194  292.1670       6.333194  163.1161 1.941314  170.9035 1.852857  -7.787369      2.683613 
1 1 1 5  16 13 o 81.29750 1.601982  66.12695       1.841796  65.65842       3.683592  66.59548       3.683592  81.00935 2.273560  81.58566 2.257500  -0.5763168     3.203963 
1 1 1 5  16 14 o 122.8316 1.421344  151.4797       2.455728  169.5745       4.911457  133.3848       4.911457  130.1973 1.886160  115.4658 2.126801  14.73143       2.842689 
1 1 1 5  16 15 o 184.1240 1.402594  339.2298       3.651280  348.1318       7.302560  330.3278       7.302560  186.5414 1.957356  181.7066 2.009437  4.834793       2.805188 
1 1 1 5  16 16 o 116.0192 1.527347  134.7419       2.504197  128.8288       5.008393  140.6551       5.008393  113.4709 2.206907  118.5675 2.112042  -5.096687      3.054695 
1 1 1 5  16 17 o 252.6236 1.814591  639.0225       6.478599  665.7932       12.95720  612.2518       12.95720  257.9221 2.511843  247.3251 2.619467  10.59703       3.629182 
1 1 1 5  16 18 o 124.7545 1.474410  155.7449       2.601133  153.7415       5.202266  157.7482       5.202266  123.9516 2.098507  125.5575 2.071667  -1.605850      2.948820 
1 1 1 5  16 19 o 27.51104 4.980277  7.916492       1.987201  10.24297       3.974402  5.590013       3.974402  31.31425 6.557209  23.70782 7.497710  7.606424       9.960554 
1 1 1 5  16 20 o 25.80797 5.246067  4.119807       2.730382  -5.686950      5.460764  13.92656       5.460764  15.14361 7.102548  36.47233 7.722610  -21.32872      10.49213 
1 1 1 5  16 21 o 119.9735 1.780690  144.0963       3.021192  142.9492       6.042384  145.2434       6.042384  119.4954 2.528291  120.4516 2.508222  -0.9561157     3.561380 
1 1 1 5  16 22 o 48.26627 4.258833  23.87873       2.827319  30.21192       5.654637  17.54553       5.654637  54.82695 5.156805  41.70559 6.779233  13.12137       8.517666 
1 1 1 5  16 23 o 99.16406 2.140216  98.79459       2.988880  88.40622       5.977760  109.1830       5.977760  93.92609 3.182161  104.4020 2.862856  -10.47594      4.280432 
1 1 1 5  16 24 o 56.17319 3.500212  31.73059       2.778851  30.43811       5.557701  33.02308       5.557701  55.02275 5.050367  57.32365 4.847651  -2.300900      7.000424 
1 1 1 5  16 25 o 80.07982 2.900068  64.86677       3.247378  53.73521       6.494755  75.99833       6.494755  73.12953 4.440583  87.03011 3.731327  -13.90057      5.800136 
1 1 1 5  16 26 o 153.5280 2.024662  236.2992       4.394461  243.4402       8.788922  229.1582       8.788922  155.8537 2.819607  151.2024 2.906343  4.651260       4.049323 
1 1 1 5  16 27 o 112.9744 2.406747  128.1018       3.845154  129.1842       7.690307  127.0193       7.690307  113.4535 3.389190  112.4953 3.418056  0.9581375      4.813493 
1 1 1 5  16 28 o 84.94418 2.986140  73.30026       3.538188  59.48679       7.076375  87.11373       7.076375  76.81328 4.606218  93.07510 3.801433  -16.26182      5.972281 
1 1 1 5  16 29 o 75.38493 3.971153  57.66114       4.232900  58.90517       8.465800  56.41713       8.465800  76.21004 5.554255  74.55981 5.677187  1.650223       7.942305 
1 1 1 5  16 30 o 178.2565 2.308829  319.6971       5.816198  333.6236       11.63240  305.7705       11.63240  182.1628 3.192857  174.3502 3.335929  7.812668       4.617657 
1 1 1 5  16 31 o 155.2349 2.745260  243.2787       6.026228  239.4012       12.05246  247.1561       12.05246  153.9860 3.913492  156.4838 3.851024  -2.497803      5.490520 
1 1 1 5  16 32 o 15.28881 7.668640  -28.27319      10.21066  -28.27319      10.21066  ?              ?         15.28881 7.668640  ?        ?         ?              ?        
1 1 1 5  16 33 o 38.71427 13.08820  16.96391       12.05246  16.96391       12.05246  ?              ?         38.71427 13.08820  ?        ?         ?              ?        
1 1 1 5  16 34 o 31.42894 12.95461  6.914814       13.15107  6.914814       13.15107  ?              ?         31.42894 12.95461  ?        ?         ?              ?        
1 1 1 5  16 35 o 67.97421 12.44233  55.02770       16.28536  55.02770       16.28536  ?              ?         67.97421 12.44233  ?        ?         ?              ?        
1 1 1 5  16 36 o 104.8178 7.737581  118.6181       16.22073  118.6181       16.22073  ?              ?         104.8178 7.737581  ?        ?         ?              ?        
1 1 1 5  17 0  o 187.9444 2.597169  353.4956       9.758288  353.4956       9.758288  353.4956       9.758288  187.9444 2.597169  187.9444 2.597169  0.000000       0.000000 
1 1 1 5  17 1  o 278.9892 1.659959  779.0637       6.543223  740.1112       13.08645  818.0161       13.08645  272.0082 2.405524  285.9702 2.288079  -13.96198      3.319918 
1 1 1 5  17 2  o 267.0480 1.596250  713.5184       6.026228  735.8461       12.05246  691.1906       12.05246  271.2285 2.221827  262.8675 2.292496  8.360931       3.192500 
1 1 1 5  17 3  o 366.1301 2.283233  1342.217       11.81011  1412.399       23.62023  1272.035       23.62023  375.7144 3.143375  356.5458 3.312370  19.16864       4.566465 
1 1 1 5  17 4  o 330.4313 1.998390  1092.379       9.338230  1101.717       18.67646  1083.041       18.67646  331.8444 2.814039  329.0183 2.838210  2.826080       3.996780 
1 1 1 5  17 5  o 247.7535 1.793802  614.0775       6.284725  606.7911       12.56945  621.3639       12.56945  246.2830 2.551831  249.2240 2.521718  -2.940979      3.587604 
1 1 1 5  17 6  o 150.7591 1.364402  227.3811       2.908099  233.8435       5.816198  220.9186       5.816198  152.9024 1.901932  148.6158 1.956790  4.286606       2.728804 
1 1 1 5  17 7  o 410.9579 2.854950  1690.640       16.59232  1698.556       33.18464  1682.723       33.18464  411.9210 4.028035  409.9947 4.046960  1.926331       5.709899 
1 1 1 5  17 8  o 152.5213 1.573478  232.7610       3.392782  225.7008       6.785565  239.8212       6.785565  150.2068 2.258741  154.8358 2.191213  -4.629013      3.146955 
1 1 1 5  17 9  o 191.3204 1.642232  366.2105       4.442930  360.3781       8.885859  372.0428       8.885859  189.7961 2.340896  192.8446 2.303891  -3.048462      3.284464 
1 1 1 5  17 10 o 234.0199 1.591886  547.9990       5.266891  532.7961       10.53378  563.2019       10.53378  230.7717 2.282295  237.2681 2.219806  -6.496399      3.183773 
1 1 1 5  17 11 o 253.9105 1.718810  645.0972       6.171633  637.3585       12.34327  652.8360       12.34327  252.3866 2.445309  255.4344 2.416132  -3.047836      3.437620 
1 1 1 5  17 12 o 288.9938 1.855286  836.1432       7.577214  872.2682       15.15443  800.0181       15.15443  295.2440 2.566425  282.7437 2.679888  12.50027       3.710571 
1 1 1 5  17 13 o 67.56898 2.119429  45.78640       2.019513  49.76081       4.039027  41.81200       4.039027  70.50998 2.864152  64.62799 3.124828  5.881989       4.238858 
1 1 1 5  17 14 o 182.7900 1.512780  334.3506       3.909778  342.2509       7.819556  326.4503       7.819556  184.9510 2.113953  180.6290 2.164536  4.322067       3.025560 
1 1 1 5  17 15 o 287.7558 1.907929  829.4061       7.754931  876.3396       15.50986  782.4726       15.50986  295.9109 2.620698  279.6007 2.773574  16.31021       3.815858 
1 1 1 5  17 16 o 69.78860 1.923151  48.88838       1.890265  43.78305       3.780529  53.99371       3.780529  66.13090 2.858368  73.44632 2.573668  -7.315422      3.846302 
1 1 1 5  17 17 o 177.0564 1.626041  313.7516       4.071339  317.3059       8.142678  310.1972       8.142678  178.0601 2.286497  176.0527 2.312569  2.007462       3.252082 
1 1 1 5  17 18 f 66.49350 2.672929  44.80089       2.471884  35.47881       4.943769  54.12296       4.943769  59.48374 4.155563  73.50327 3.362959  -14.01953      5.345858 
1 1 1 5  17 19 f 299.5891 2.040500  898.7319       8.643517  877.9874       17.28703  919.4764       17.28703  296.1269 2.918856  303.0512 2.852164  -6.924316      4.081000 
1 1 1 5  17 20 o 44.45557 4.940937  21.03525       2.875787  29.11330       5.751574  12.95720       5.751574  53.82223 5.343122  35.08892 8.312789  18.73330       9.881873 
1 1 1 5  17 21 o 93.92020 2.095563  88.79396       2.762694  76.35376       5.525389  101.2342       5.525389  87.29745 3.164691  100.5429 2.747776  -13.24550      4.191126 
1 1 1 5  17 22 o 175.8728 1.697222  309.9065       4.216744  326.6118       8.433488  293.2010       8.433488  180.6221 2.334567  171.1236 2.464152  9.498581       3.394443 
1 1 1 5  17 23 o 64.09130 3.318404  41.87663       2.940411  31.79522       5.880823  51.95804       5.880823  56.22641 5.229591  71.95618 4.086392  -15.72977      6.636808 
1 1 1 5  17 24 o 224.7901 1.627076  506.1062       5.169954  487.8175       10.33991  524.3950       10.33991  220.7221 2.342291  228.8580 2.259022  -8.135910      3.254153 
1 1 1 5  17 25 o 132.5270 2.017858  176.0692       3.780529  170.6085       7.561058  181.5300       7.561058  130.4668 2.897695  134.5873 2.808980  -4.120499      4.035716 
1 1 1 5  17 26 o 29.93602 6.494102  9.128201       3.069660  11.53546       6.139321  6.720941       6.139321  33.01092 9.037747  26.86111 9.328053  6.149809       12.98820 
1 1 1 5  17 27 o 22.17588 6.297164  -3.182754      3.715904  -14.60512      7.431809  8.239614       7.431809  14.87677 7.303421  29.47498 10.26046  -14.59821      12.59433 
1 1 1 5  17 28 o 105.1545 2.945312  111.4448       4.378305  107.8905       8.756610  114.9992       8.756610  103.4645 4.231699  106.8446 4.097826  -3.380112      5.890624 
1 1 1 5  17 29 o 22.76480 6.737240  -4.022871      4.265213  7.464121       8.530425  -15.50986      8.530425  29.33012 10.90227  16.19950 7.918474  13.13062       13.47448 
1 1 1 5  17 30 o 35.13605 7.617278  12.44020       4.604490  21.06756       9.208981  3.812841       9.208981  43.55698 10.64635  26.71512 10.89711  16.84186       15.23456 
1 1 1 5  17 31 o 61.84130 5.615645  40.05099       4.879144  34.99413       9.758288  45.10785       9.758288  57.75272 8.448338  65.92988 7.400506  -8.177162      11.23129 
1 1 1 5  17 32 o 64.30048 7.914674  43.49224       10.17835  43.49224       10.17835  ?              ?         64.30048 7.914674  ?        ?         ?              ?        
1 1 1 5  17 33 o 21.35477 10.04947  -9.855226      11.18003  -9.855226      11.18003  ?              ?         21.35477 10.04947  ?        ?         ?              ?        
1 1 1 5  17 34 o 25.44725 11.61816  -4.879144      13.28032  -4.879144      13.28032  ?              ?         25.44725 11.61816  ?        ?         ?              ?        
1 1 1 5  17 35 o 24.24932 11.40360  -9.887537      14.34662  -9.887537      14.34662  ?              ?         24.24932 11.40360  ?        ?         ?              ?        
1 1 1 5  17 36 o 22.23023 10.84981  -20.58288      15.83298  -20.58288      15.83298  ?              ?         22.23023 10.84981  ?        ?         ?              ?        
1 1 1 5  18 0  o 13.99846 8.102611  2.488041       3.618968  2.488041       3.618968  2.488041       3.618968  13.99846 8.102611  13.99846 8.102611  0.000000       0.000000 
1 1 1 5  18 1  o 54.92516 1.687539  30.21192       1.308645  32.21527       2.617289  28.20856       2.617289  56.74888 2.306027  53.10144 2.464424  3.647434       3.375077 
1 1 1 5  18 2  o 104.2404 1.227454  108.6821       1.809484  108.3428       3.618968  109.0214       3.618968  104.0777 1.738589  104.4032 1.733169  -0.3254700     2.454907 
1 1 1 5  18 3  o 133.9821 1.108618  179.5590       2.100294  183.1133       4.200588  176.0046       4.200588  135.3086 1.552225  132.6557 1.583267  2.652847       2.217237 
1 1 1 5  18 4  o 145.7937 1.302435  212.7921       2.681914  200.2711       5.363828  225.3131       5.363828  141.4996 1.895350  150.0878 1.786897  -8.588150      2.604871 
1 1 1 5  18 5  o 448.2006 2.704957  2011.274       17.14163  2060.000       34.28326  1962.547       34.28326  453.6364 3.778715  442.7648 3.871498  10.87164       5.409915 
1 1 1 5  18 6  o 226.6614 1.583075  514.0550       5.073017  528.4340       10.14603  499.6761       10.14603  229.8333 2.207260  223.4895 2.269914  6.343811       3.166150 
1 1 1 5  18 7  o 267.3094 2.008684  715.0369       7.593370  719.4960       15.18674  710.5779       15.18674  268.1434 2.831831  266.4753 2.849559  1.668121       4.017369 
1 1 1 5  18 8  o 346.3417 2.516928  1200.980       12.32711  1184.857       24.65422  1217.104       24.65422  344.0140 3.583316  348.6695 3.535471  -4.655426      5.033857 
1 1 1 5  18 9  o 127.4827 1.407932  162.6597       2.536509  155.5510       5.073017  169.7684       5.073017  124.6946 2.034177  130.2708 1.947105  -5.576210      2.815865 
1 1 1 5  18 10 o 224.6107 1.615424  505.4115       5.121486  541.5527       10.24297  469.2703       10.24297  232.6560 2.201313  216.5654 2.364868  16.09058       3.230848 
1 1 1 5  18 11 o 94.51519 1.524202  89.42405       2.035670  85.27193       4.071339  93.57616       4.071339  92.31866 2.205047  96.71172 2.104884  -4.393066      3.048404 
1 1 1 5  18 12 o 76.26620 1.752683  58.21045       1.890265  57.45111       3.780529  58.96979       3.780529  75.76838 2.494793  76.76402 2.462436  -0.9956360     3.505365 
1 1 1 5  18 13 o 329.6633 2.080693  1088.372       9.693664  1135.451       19.38733  1041.293       19.38733  336.8037 2.878134  322.5229 3.005574  14.28085       4.161386 
1 1 1 5  18 14 f 81.72211 1.777211  66.88628       2.051826  70.40831       4.103651  63.36425       4.103651  83.87699 2.446232  79.56723 2.578732  4.309761       3.554421 
1 1 1 5  18 15 o 35.63387 4.464938  13.29648       2.148762  17.35166       4.297524  9.241293       4.297524  41.57351 5.168586  29.69423 7.282061  11.87928       8.929876 
1 1 1 5  18 16 o 137.0294 1.525938  187.9278       2.956567  183.8242       5.913135  192.0315       5.913135  135.5321 2.181453  138.5268 2.134293  -2.994720      3.051875 
1 1 1 5  18 17 o 256.9793 1.760477  661.0272       6.397818  666.6010       12.79564  655.4532       12.79564  258.0638 2.479162  255.8948 2.500175  2.168991       3.520954 
1 1 1 5  18 18 o 251.1751 1.860296  631.5422       6.607848  637.3261       13.21570  625.7583       13.21570  252.3265 2.618769  250.0238 2.642888  2.302719       3.720592 
1 1 1 5  18 19 o 33.23023 5.955214  11.61624       2.811163  12.89257       5.622325  10.33991       5.622325  35.00655 8.171256  31.45391 8.665384  3.552641       11.91043 
1 1 1 5  18 20 o 54.76992 3.072535  30.14730       2.374948  32.37684       4.749896  27.91775       4.749896  56.80529 4.180857  52.73455 4.503590  4.070744       6.145070 
1 1 1 5  18 21 o 81.60072 2.886212  67.06400       3.312002  75.22284       6.624004  58.90517       6.624004  86.59996 3.824484  76.60148 4.323679  9.998482       5.772424 
1 1 1 5  18 22 o 151.6047 1.826447  230.4022       3.909778  245.2820       7.819556  215.5225       7.819556  156.5121 2.498067  146.6973 2.665202  9.814865       3.652895 
1 1 1 5  18 23 o 136.4362 2.021596  186.7323       3.893622  199.6572       7.787243  173.8074       7.787243  141.1728 2.758054  131.6996 2.956442  9.473206       4.043193 
1 1 1 5  18 24 o 101.5414 2.532411  103.4960       3.635124  106.8565       7.270248  100.1356       7.270248  103.1961 3.522540  99.88665 3.639249  3.309464       5.064822 
1 1 1 5  18 25 o 41.99151 6.703264  18.83802       3.893622  16.73773       7.787243  20.93831       7.787243  39.55363 9.865886  44.42939 9.077407  -4.875763      13.40653 
1 1 1 5  18 26 o 118.2107 2.857024  141.1075       4.749896  158.0714       9.499791  124.1435       9.499791  125.3860 3.788218  111.0354 4.277820  14.35057       5.714047 
1 1 1 5  18 27 o 160.9703 1.951687  259.9518       4.442930  260.7273       8.885859  259.1763       8.885859  161.2112 2.755969  160.7294 2.764229  0.4817657      3.903374 
1 1 1 5  18 28 o 69.43687 4.576308  49.37306       4.475242  44.30005       8.950483  54.44608       8.950483  65.78390 6.802945  73.08984 6.122933  -7.305939      9.152616 
1 1 1 5  18 29 o 160.5310 2.363750  259.4994       5.363828  268.5468       10.72766  250.4520       10.72766  163.3490 3.283662  157.7130 3.401004  5.635941       4.727501 
1 1 1 5  18 30 o 31.87117 11.11479  10.24297       8.724298  10.24297       8.724298  ?              ?         31.87117 11.11479  ?        ?         ?              ?        
1 1 1 5  18 31 o 67.46399 7.639332  47.59590       10.30760  47.59590       10.30760  ?              ?         67.46399 7.639332  ?        ?         ?              ?        
1 1 1 5  18 32 o 69.60073 7.985119  51.15023       11.11540  51.15023       11.11540  ?              ?         69.60073 7.985119  ?        ?         ?              ?        
1 1 1 5  18 33 o 83.11984 7.522168  73.02560       12.50483  73.02560       12.50483  ?              ?         83.11984 7.522168  ?        ?         ?              ?        
1 1 1 5  18 34 o 68.30791 9.602664  51.76416       13.11876  51.76416       13.11876  ?              ?         68.30791 9.602664  ?        ?         ?              ?        
1 1 1 5  18 35 f 44.20761 14.72298  26.20521       15.25136  26.20521       15.25136  ?              ?         44.20761 14.72298  ?        ?         ?              ?        
1 1 1 5  19 0  o 452.3596 5.112308  2049.337       46.23878  2049.337       46.23878  2049.337       46.23878  452.3596 5.112308  452.3596 5.112308  0.000000       0.000000 
1 1 1 5  19 1  o 398.3343 2.314581  1588.210       13.03798  1568.629       26.07595  1607.791       26.07595  395.8764 3.293446  400.7922 3.253052  -4.915771      4.629161 
1 1 1 5  19 2  o 194.8071 1.354663  379.6201       3.732061  381.0580       7.464121  378.1822       7.464121  195.1761 1.912150  194.4380 1.919409  0.7381287      2.709327 
1 1 1 5  19 3  o 53.34266 1.844510  28.49937       1.389425  26.72220       2.778851  30.27654       2.778851  51.67685 2.688680  55.00846 2.525839  -3.331608      3.689019 
1 1 1 5  19 4  o 301.8260 1.813443  911.6891       7.738775  934.6308       15.47755  888.7474       15.47755  305.6264 2.532103  298.0255 2.596683  7.600952       3.626886 
1 1 1 5  19 5  o 124.9417 1.353311  156.1649       2.391104  154.3554       4.782208  157.9744       4.782208  124.2176 1.924931  125.6659 1.902747  -1.448257      2.706623 
1 1 1 5  19 6  o 175.3254 1.485680  307.5315       3.683592  310.3265       7.367185  304.7365       7.367185  176.1225 2.091495  174.5283 2.110599  1.594193       2.971359 
1 1 1 5  19 7  o 161.0713 1.383374  259.5802       3.150441  253.1016       6.300881  266.0588       6.300881  159.0602 1.980659  163.0824 1.931809  -4.022202      2.766748 
1 1 1 5  19 8  o 313.5223 2.373949  984.6179       10.51762  1029.338       21.03525  939.8976       21.03525  320.6542 3.280052  306.3904 3.432752  14.26376       4.747898 
1 1 1 5  19 9  o 109.2468 1.771405  119.6198       2.730382  129.0550       5.460764  110.1846       5.460764  113.5651 2.404244  104.9285 2.602135  8.636559       3.542809 
1 1 1 5  19 10 o 242.6693 1.880123  589.7463       6.446287  560.3261       12.89257  619.1666       12.89257  236.6075 2.724464  248.7311 2.591669  -12.12361      3.760247 
1 1 1 5  19 11 o 248.5692 1.787910  618.3427       6.284725  611.2178       12.56945  625.4675       12.56945  247.1360 2.543023  250.0024 2.513867  -2.866318      3.575820 
1 1 1 5  19 12 o 241.4200 1.750887  583.3001       5.977760  587.3391       11.95552  579.2610       11.95552  242.2565 2.467533  240.5835 2.484693  1.673035       3.501774 
1 1 1 5  19 13 o 141.8928 1.538073  201.4990       3.085816  196.9753       6.171633  206.0227       6.171633  140.2987 2.199462  143.4868 2.150592  -3.188110      3.076147 
1 1 1 5  19 14 o 76.86311 1.943580  59.68066       2.084138  48.43601       4.168275  70.92531       4.168275  69.54839 2.996673  84.17784 2.475875  -14.62946      3.887159 
1 1 1 5  19 15 o 88.11681 1.802177  77.72704       2.245699  76.87076       4.491398  78.58331       4.491398  87.63094 2.562678  88.60269 2.534572  -0.9717560     3.604355 
1 1 1 5  19 16 o 108.3873 1.772517  117.6649       2.714226  111.5741       5.428452  123.7558       5.428452  105.5775 2.570836  111.1971 2.440915  -5.619530      3.545034 
1 1 1 5  19 17 o 205.5807 1.650981  423.0961       4.798364  435.7625       9.596727  410.4297       9.596727  208.6614 2.299594  202.5001 2.369561  6.161285       3.301962 
1 1 1 5  19 18 o 180.1588 1.453592  325.0447       3.699748  308.1616       7.399497  341.9278       7.399497  175.4732 2.108441  184.8444 2.001547  -9.371246      2.907183 
1 1 1 5  19 19 o 76.53561 2.861822  59.11520       3.069660  50.01931       6.139321  68.21109       6.139321  70.59335 4.348370  82.47787 3.721799  -11.88452      5.723645 
1 1 1 5  19 20 o 138.5095 1.915054  192.2415       3.748217  201.1435       7.496434  183.3395       7.496434  141.7230 2.644749  135.2960 2.770383  6.427002       3.830107 
1 1 1 5  19 21 o 62.08985 3.150732  39.04931       2.730382  46.27109       5.460764  31.82753       5.460764  67.90544 4.020859  56.27426 4.851920  11.63118       6.301463 
1 1 1 5  19 22 o 177.4033 1.732374  315.1895       4.345993  310.9727       8.691985  319.4063       8.691985  176.2148 2.466304  178.5917 2.433479  -2.376907      3.464747 
1 1 1 5  19 23 o 22.06413 6.709146  -1.809484      3.958246  3.328158       7.916492  -6.947125      7.916492  25.40273 10.20337  18.72553 8.714462  6.677202       13.41829 
1 1 1 5  19 24 o 48.85763 5.782031  27.25535       3.651280  44.94629       7.302560  9.564416       7.302560  66.73337 5.471446  30.98190 10.18778  35.75147       11.56406 
1 1 1 5  19 25 o 223.9799 1.740432  503.0365       5.509233  524.2010       11.01847  481.8721       11.01847  228.7045 2.408887  219.2552 2.512703  9.449249       3.480864 
1 1 1 5  19 26 o 214.2897 1.929967  460.6429       5.848510  465.8452       11.69702  455.4407       11.69702  215.5036 2.713881  213.0759 2.744802  2.427704       3.859933 
1 1 1 5  19 27 o 28.80589 7.201304  4.733739       4.345993  14.99287       8.691985  -5.525389      8.691985  37.20387 10.95381  20.40791 9.351422  16.79596       14.40261 
1 1 1 5  19 28 o 110.4817 3.071184  123.3842       4.798364  122.1078       9.596727  124.6605       9.596727  109.9040 4.365958  111.0593 4.320543  -1.155235      6.142368 
1 1 1 5  19 29 o 88.04320 3.811713  79.08414       4.733739  85.53043       9.467479  72.63786       9.467479  91.70406 5.161973  84.38232 5.609871  7.321739       7.623426 
1 1 1 5  19 30 o 42.54980 9.110991  19.87201       7.528745  19.87201       7.528745  ?              ?         42.54980 9.110991  ?        ?         ?              ?        
1 1 1 5  19 31 o 75.63438 4.869560  59.79375       5.169954  51.73186       10.33991  67.85564       10.33991  70.30486 7.353622  80.96391 6.385506  -10.65904      9.739120 
1 1 1 5  19 32 o 51.21427 11.10128  30.27654       11.05078  30.27654       11.05078  ?              ?         51.21427 11.10128  ?        ?         ?              ?        
1 1 1 5  19 33 o 94.76422 6.887692  94.61015       13.05413  94.61015       13.05413  ?              ?         94.76422 6.887692  ?        ?         ?              ?        
1 1 1 5  19 34 o 56.01157 12.19446  38.48385       13.28032  38.48385       13.28032  ?              ?         56.01157 12.19446  ?        ?         ?              ?        
1 1 1 5  19 35 o 44.74206 14.59769  28.53168       14.99287  28.53168       14.99287  ?              ?         44.74206 14.59769  ?        ?         ?              ?        
1 1 1 5  20 0  o 51.16230 3.799534  26.62527       3.845154  26.62527       3.845154  26.62527       3.845154  51.16230 3.799534  51.16230 3.799534  0.000000       0.000000 
1 1 1 5  20 1  o 67.71309 1.519786  45.89950       1.454050  43.65380       2.908099  48.14520       2.908099  66.05484 2.201276  69.37133 2.096038  -3.316490      3.039571 
1 1 1 5  20 2  o 32.38243 3.745951  10.88922       1.631767  7.981117       3.263534  13.79731       3.263534  27.65653 6.065667  37.10834 4.397305  -9.451811      7.491903 
1 1 1 5  20 3  o 182.2431 1.304587  332.3635       3.360470  319.6324       6.720941  345.0944       6.720941  178.7503 1.879981  185.7360 1.809273  -6.985733      2.609175 
1 1 1 5  20 4  o 165.5351 1.333364  274.3145       3.118129  259.7579       6.236257  288.8712       6.236257  161.1382 1.935064  169.9319 1.834928  -8.793701      2.666728 
1 1 1 5  20 5  o 278.9160 1.732745  778.5143       6.834033  765.4440       13.66807  791.5847       13.66807  276.5729 2.470970  281.2590 2.429801  -4.686096      3.465490 
1 1 1 5  20 6  o 229.9548 1.719873  529.3549       5.590013  509.0143       11.18003  549.6954       11.18003  225.5321 2.478589  234.3775 2.385046  -8.845444      3.439746 
1 1 1 5  20 7  o 46.64355 4.377878  25.65590       2.326479  43.75073       4.652959  7.561058       4.652959  66.09565 3.519868  27.19144 8.017094  38.90421       8.755755 
1 1 1 5  20 8  o 47.43502 3.471811  22.68318       2.310323  19.38733       4.620646  25.97902       4.620646  43.96096 5.255398  50.90908 4.538136  -6.948128      6.943622 
1 1 1 5  20 9  o 96.28435 1.618806  92.96224       2.197231  84.39951       4.394461  101.5250       4.394461  91.83775 2.392514  100.7309 2.181287  -8.893181      3.237612 
1 1 1 5  20 10 o 259.9848 2.048837  676.9409       7.528745  703.3077       15.05749  650.5741       15.05749  265.0557 2.840440  254.9140 2.953445  10.14165       4.097674 
1 1 1 5  20 11 o 140.6356 1.503871  198.0092       2.988880  189.3496       5.977760  206.6689       5.977760  137.5568 2.172833  143.7143 2.079737  -6.157516      3.007742 
1 1 1 5  20 12 o 162.5554 1.499294  264.7017       3.441251  281.8594       6.882501  247.5439       6.882501  167.8329 2.050403  157.2779 2.188007  10.55505       2.998587 
1 1 1 5  20 13 f 119.7137 1.556992  143.5147       2.633445  136.2283       5.266891  150.8011       5.266891  116.6704 2.257166  122.7570 2.145251  -6.086517      3.113985 
1 1 1 5  20 14 o 28.47140 5.788987  8.368864       2.455728  7.916492       4.911457  8.821234       4.911457  27.80889 8.247138  29.13391 8.126143  -1.325026      11.57797 
1 1 1 5  20 15 o 263.2657 1.900693  693.8401       7.076375  688.2501       14.15275  699.4302       14.15275  262.2041 2.698804  264.3274 2.677125  -2.123322      3.801387 
1 1 1 5  20 16 o 125.6135 1.540147  158.1360       2.730382  169.8007       5.460764  146.4713       5.460764  130.2566 2.096156  120.9704 2.257066  9.286194       3.080295 
1 1 1 5  20 17 o 133.0636 1.657292  177.2648       3.118129  181.1746       6.236257  173.3550       6.236257  134.5327 2.317747  131.5945 2.369498  2.938278       3.314585 
1 1 1 5  20 18 o 41.15575 5.386350  17.67478       3.021192  18.28871       6.042384  17.06085       6.042384  41.90591 7.478651  40.40561 7.753764  1.500301       10.77270 
1 1 1 5  20 19 o 46.90870 3.986326  22.29543       2.617289  18.64415       5.234579  25.94671       5.234579  43.01680 6.084343  50.80060 5.152084  -7.783802      7.972653 
1 1 1 5  20 20 o 127.9489 1.821507  163.9522       3.295846  165.5355       6.591691  162.3689       6.591691  128.5676 2.563512  127.3301 2.588426  1.237450       3.643013 
1 1 1 5  20 21 o 185.0540 1.692606  343.0911       4.426773  328.8414       8.853546  357.3408       8.853546  181.2038 2.442980  188.9041 2.343397  -7.700287      3.385212 
1 1 1 5  20 22 o 138.6552 2.134277  192.7585       4.184432  188.8972       8.368864  196.6198       8.368864  137.2628 3.048481  140.0477 2.987862  -2.784836      4.268555 
1 1 1 5  20 23 o 47.13192 4.855642  22.63471       3.215065  25.59127       6.430130  19.67814       6.430130  50.26840 6.395797  43.99544 7.307724  6.272961       9.711285 
1 1 1 5  20 24 o 57.21952 6.138850  34.99413       4.652959  45.94797       9.305918  24.04029       9.305918  67.17494 6.926629  47.26410 10.13724  19.91084       12.27770 
1 1 1 5  20 25 o 67.67427 5.705308  50.10009       4.830676  27.56232       9.661352  72.63786       9.661352  50.69624 9.881200  84.65231 5.706491  -33.95606      11.41062 
1 1 1 5  20 26 o 69.66983 4.624189  49.58309       4.556022  49.95468       9.112044  49.21151       9.112044  69.93652 6.514512  69.40315 6.564575  0.5333633      9.248379 
1 1 1 5  20 27 o 33.94319 7.645601  10.54994       4.733739  20.48594       9.467479  0.6139321      9.467479  43.01620 10.96869  24.87017 10.65405  18.14603       15.29120 
1 1 1 5  20 28 o 53.52307 7.485958  29.66261       8.013429  29.66261       8.013429  ?              ?         53.52307 7.485958  ?        ?         ?              ?        
1 1 1 5  20 29 o 26.82908 10.33411  5.751574       7.851868  5.751574       7.851868  ?              ?         26.82908 10.33411  ?        ?         ?              ?        
1 1 1 5  20 30 o 79.46228 5.245534  66.49854       5.832355  55.86781       11.66471  77.12925       11.66471  72.77312 8.014435  86.15144 6.769886  -13.37832      10.49107 
1 1 1 5  20 31 o 76.75555 5.641073  60.71465       8.659673  60.71465       8.659673  ?              ?         76.75555 5.641073  ?        ?         ?              ?        
1 1 1 5  20 32 o 51.51978 8.404222  28.53168       8.659673  28.53168       8.659673  ?              ?         51.51978 8.404222  ?        ?         ?              ?        
1 1 1 5  20 33 o 41.04012 10.99495  20.09820       9.208981  20.09820       9.208981  ?              ?         41.04012 10.99495  ?        ?         ?              ?        
1 1 1 5  20 34 o 46.05196 10.86318  25.84977       9.855226  25.84977       9.855226  ?              ?         46.05196 10.86318  ?        ?         ?              ?        
1 1 1 5  21 0  o 11.71202 7.734787  -0.6139321     4.491398  -0.6139321     4.491398  -0.6139321     4.491398  11.71202 7.734787  11.71202 7.734787  0.000000       0.000000 
1 1 1 5  21 1  o 113.9546 1.245317  130.0567       2.003357  138.9748       4.006714  121.1385       4.006714  117.8676 1.699667  110.0415 1.820547  7.826073       2.490634 
1 1 1 5  21 2  o 81.50916 1.542012  66.48238       1.777172  65.01217       3.554343  67.95258       3.554343  80.60728 2.204729  82.41102 2.156474  -1.803734      3.084025 
1 1 1 5  21 3  o 103.1646 1.397024  106.5657       2.035670  112.7050       4.071339  100.4264       4.071339  106.1400 1.917909  100.1890 2.031828  5.950996       2.794048 
1 1 1 5  21 4  o 270.0100 1.671590  729.6259       6.381662  746.8323       12.76332  712.4197       12.76332  273.1962 2.335926  266.8238 2.391714  6.372437       3.343179 
1 1 1 5  21 5  o 161.7594 1.440889  261.8097       3.295846  257.3022       6.591691  266.3173       6.591691  160.3661 2.055200  163.1527 2.020098  -2.786591      2.881778 
1 1 1 5  21 6  o 194.0959 1.565952  377.0189       4.297524  368.1007       8.595049  385.9371       8.595049  191.7985 2.240645  196.3932 2.188224  -4.594757      3.131903 
1 1 1 5  21 7  o 161.3725 1.601160  260.7273       3.651280  272.5212       7.302560  248.9333       7.302560  165.0267 2.212538  157.7182 2.315066  7.308533       3.202320 
1 1 1 5  21 8  o 110.4092 1.980287  122.2048       3.085816  131.1553       6.171633  113.2543       6.171633  114.4625 2.695919  106.3559 2.901407  8.106651       3.960574 
1 1 1 5  21 9  f 112.9413 1.911749  127.6979       3.053504  127.6332       6.107008  127.7625       6.107008  112.9127 2.704306  112.9699 2.702937  -0.5721283E-01 3.823498 
1 1 1 5  21 10 o 88.63725 2.281484  78.69640       2.859631  79.90811       5.719262  77.48469       5.719262  89.32078 3.201530  87.95374 3.251290  1.367043       4.562968 
1 1 1 5  21 11 o 228.7731 2.137377  524.1365       6.914814  518.2556       13.82963  530.0172       13.82963  227.4878 3.039642  230.0584 3.005677  -2.570602      4.274754 
1 1 1 5  21 12 o 45.04546 3.627288  20.37285       2.310323  19.93664       4.620646  20.80906       4.620646  44.56127 5.184600  45.52966 5.074326  -0.9683876     7.254575 
1 1 1 5  21 13 o 234.4830 1.846666  550.4063       6.123165  558.8721       12.24633  541.9405       12.24633  236.2882 2.591397  232.6778 2.631607  3.610397       3.693331 
1 1 1 5  21 14 o 109.5416 1.594321  120.5569       2.455728  135.3882       4.911457  105.7256       4.911457  116.3113 2.111341  102.7719 2.389494  13.53944       3.188643 
1 1 1 5  21 15 o 198.5290 1.553911  394.5321       4.362149  386.6802       8.724298  402.3840       8.724298  196.5515 2.219342  200.5065 2.175565  -3.955048      3.107822 
1 1 1 5  21 16 o 192.4268 1.824408  371.0089       4.959925  389.9761       9.919850  352.0416       9.919850  197.3553 2.513196  187.4984 2.645316  9.856873       3.648815 
1 1 1 5  21 17 o 162.6638 1.869687  265.1217       4.297524  277.4973       8.595049  252.7461       8.595049  166.4678 2.581595  158.8597 2.705232  7.608063       3.739374 
1 1 1 5  21 18 o 50.31437 3.612149  25.46202       2.568821  26.43139       5.137642  24.49266       5.137642  51.27768 5.009628  49.35106 5.205199  1.926620       7.224298 
1 1 1 5  21 19 o 18.26195 5.830896  -6.300881      3.457407  -13.40957      6.914814  0.8078053      6.914814  14.48133 7.090416  22.04258 9.258693  -7.561245      11.66179 
1 1 1 5  21 20 o 87.29993 2.872354  76.66074       3.538188  82.59002       7.076375  70.73143       7.076375  90.69585 3.901157  83.90399 4.216948  6.791862       5.744708 
1 1 1 5  21 21 o 149.1576 1.880672  223.2612       3.958246  240.4352       7.916492  206.0873       7.916492  154.9146 2.555115  143.4006 2.760272  11.51396       3.761345 
1 1 1 5  21 22 o 93.00882 2.777014  86.95217       3.651280  84.14100       7.302560  89.76333       7.302560  91.49758 3.990576  94.52005 3.862969  -3.022469      5.554028 
1 1 1 5  21 23 o 27.11981 7.026514  2.488040       4.232900  13.11876       8.465800  -8.142678      8.465800  35.31660 10.90048  18.92303 8.869447  16.39357       14.05303 
1 1 1 5  21 24 o 45.57780 6.411621  22.99014       4.103651  35.96350       8.207302  10.01679       8.207302  59.36388 6.912707  31.79173 10.80046  27.57215       12.82324 
1 1 1 5  21 25 o 227.2458 1.744574  518.0294       5.606169  525.4935       11.21234  510.5653       11.21234  228.8881 2.449305  225.6035 2.484965  3.284622       3.489147 
1 1 1 5  21 26 o 31.10394 10.49859  9.822913       7.754931  9.822913       7.754931  ?              ?         31.10394 10.49859  ?        ?         ?              ?        
1 1 1 5  21 27 o 66.85527 6.858423  48.43601       6.171633  59.61604       12.34327  37.25598       12.34327  75.63630 8.159618  58.07425 11.02599  17.56205       13.71685 
1 1 1 5  21 28 o 84.64520 4.578924  74.10806       5.444608  83.68863       10.88922  64.52749       10.88922  90.30446 6.029169  78.98595 6.893135  11.31850       9.157848 
1 1 1 5  21 29 o 92.37036 4.785876  88.77781       6.236257  95.74109       12.47251  81.81452       12.47251  96.13957 6.486670  88.60114 7.038574  7.538429       9.571752 
1 1 1 5  21 30 o 70.56359 6.204765  51.60260       8.756610  51.60260       8.756610  ?              ?         70.56359 6.204765  ?        ?         ?              ?        
1 1 1 5  21 31 o 76.65103 5.922772  60.87621       9.079732  60.87621       9.079732  ?              ?         76.65103 5.922772  ?        ?         ?              ?        
1 1 1 5  21 32 o 48.05965 10.50871  26.94839       9.822913  26.94839       9.822913  ?              ?         48.05965 10.50871  ?        ?         ?              ?        
1 1 1 5  21 33 o 39.29670 12.00746  19.25808       10.30760  19.25808       10.30760  ?              ?         39.29670 12.00746  ?        ?         ?              ?        
1 1 1 5  22 0  o 36.18895 8.206443  14.99287       5.169954  14.99287       5.169954  14.99287       5.169954  36.18895 8.206443  36.18895 8.206443  0.000000       0.000000 
1 1 1 5  22 1  o 111.3418 1.295867  124.2243       2.035670  114.3852       4.071339  134.0634       4.071339  106.9233 1.903859  115.7602 1.758524  -8.836807      2.591734 
1 1 1 5  22 2  o 64.87688 2.021055  42.32900       1.841796  36.67436       3.683592  47.98363       3.683592  60.51891 3.043340  69.23486 2.660215  -8.715954      4.042111 
1 1 1 5  22 3  o 249.2994 1.617991  622.0748       5.703105  637.5522       11.40621  606.5972       11.40621  252.4036 2.259518  246.1952 2.316498  6.208420       3.235982 
1 1 1 5  22 4  o 206.2936 1.452415  426.1335       4.232900  403.6765       8.465800  448.5905       8.465800  200.8507 2.107486  211.7366 1.999135  -10.88593      2.904830 
1 1 1 5  22 5  o 156.9647 1.230502  246.5583       2.730382  254.6525       5.460764  238.4641       5.460764  159.5431 1.711376  154.3864 1.768538  5.156693       2.461003 
1 1 1 5  22 6  o 120.3683 1.454637  145.1465       2.471884  135.2912       4.943769  155.0017       4.943769  116.2745 2.125903  124.4621 1.986054  -8.187553      2.909274 
1 1 1 5  22 7  o 64.79897 2.406568  42.16744       2.197231  37.99916       4.394461  46.33571       4.394461  61.58266 3.567937  68.01529 3.230495  -6.432629      4.813136 
1 1 1 5  22 8  o 110.2505 2.053505  121.7847       3.198909  115.8393       6.397818  127.7302       6.397818  107.5542 2.974230  112.9469 2.832224  -5.392677      4.107011 
1 1 1 5  22 9  o 35.73497 5.553447  13.39341       2.730382  13.34494       5.460764  13.44188       5.460764  35.66860 7.866199  35.80134 7.841303  -0.1327400     11.10689 
1 1 1 5  22 10 o 191.4206 1.922473  366.9052       5.202266  378.7961       10.40453  355.0143       10.40453  194.5266 2.674321  188.3147 2.762539  6.211945       3.844947 
1 1 1 5  22 11 o 115.9730 2.236449  135.1135       3.651280  120.2661       7.302560  149.9610       7.302560  109.5717 3.332319  122.3743 2.983700  -12.80252      4.472898 
1 1 1 5  22 12 o 107.6868 1.814393  116.1139       2.762694  118.6181       5.525389  113.6097       5.525389  108.8495 2.538086  106.5241 2.593493  2.325439       3.628786 
1 1 1 5  22 13 o 52.16699 3.236034  27.65925       2.342635  21.55225       4.685271  33.76626       4.685271  46.31366 5.058196  58.02032 4.037612  -11.70666      6.472067 
1 1 1 5  22 14 o 97.75597 2.144577  96.25808       2.940411  82.07302       5.880823  110.4431       5.880823  90.50063 3.249051  105.0113 2.800091  -14.51067      4.289154 
1 1 1 5  22 15 f 91.67880 2.343208  84.25410       3.037348  82.16996       6.074697  86.33824       6.074697  90.54214 3.354623  92.81545 3.272460  -2.273308      4.686416 
1 1 1 5  22 16 o 36.74895 5.108691  14.15275       2.584977  18.28871       5.169954  10.01679       5.169954  42.60535 6.067259  30.89255 8.220903  11.71280       10.21738 
1 1 1 5  22 17 o 160.1604 1.669146  256.8336       3.780529  259.0147       7.561058  254.6525       7.561058  160.8413 2.350471  159.4795 2.370543  1.361801       3.338291 
1 1 1 5  22 18 o 123.1351 2.189551  151.9805       3.812841  151.3181       7.625682  152.6429       7.625682  122.8661 3.103249  123.4040 3.089722  -0.5379410     4.379102 
1 1 1 5  22 19 o 199.8158 1.612282  399.8313       4.556022  399.9283       9.112044  399.7344       9.112044  199.8401 2.279834  199.7915 2.280388  0.4852295E-01  3.224564 
1 1 1 5  22 20 o 72.36879 3.300739  52.73354       3.376626  54.54301       6.753253  50.92405       6.753253  73.61897 4.586626  71.11861 4.747880  2.500359       6.601477 
1 1 1 5  22 21 o 161.5661 2.151635  262.0197       4.911457  275.3324       9.822913  248.7071       9.822913  165.6860 2.964316  157.4462 3.119450  8.239746       4.303271 
1 1 1 5  22 22 o 161.2947 2.015378  261.3089       4.588334  279.9530       9.176668  242.6647       9.176668  167.0743 2.746284  155.5152 2.950409  11.55907       4.030756 
1 1 1 5  22 23 o 88.38389 3.309209  79.08414       4.119807  71.02225       8.239614  87.14604       8.239614  83.82316 4.914880  92.94462 4.432540  -9.121460      6.618418 
1 1 1 5  22 24 o 51.94923 6.262593  29.04868       4.378305  37.25598       8.756610  20.84138       8.756610  60.21980 7.270541  43.67866 10.19900  16.54114       12.52519 
1 1 1 5  22 25 o 106.9765 3.666671  116.3240       5.541545  122.3017       11.08309  110.3462       11.08309  109.7704 5.048304  104.1825 5.319074  5.587921       7.333343 
1 1 1 5  22 26 o 107.4163 3.542279  117.2449       5.379983  114.5791       10.75997  119.9106       10.75997  106.1754 5.067070  108.6572 4.951339  -2.481712      7.084558 
1 1 1 5  22 27 o 115.6134 3.392095  136.7130       5.493076  158.1037       10.98615  115.3223       10.98615  124.8643 4.399235  106.3624 5.164489  18.50190       6.784189 
1 1 1 5  22 28 o 22.04089 9.834830  -2.197231      8.853546  -2.197231      8.853546  ?              ?         22.04089 9.834830  ?        ?         ?              ?        
1 1 1 5  22 29 o 31.83426 11.13215  10.72766       8.756610  10.72766       8.756610  ?              ?         31.83426 11.13215  ?        ?         ?              ?        
1 1 1 5  22 30 o 44.93307 10.79718  23.36173       9.596727  23.36173       9.596727  ?              ?         44.93307 10.79718  ?        ?         ?              ?        
1 1 1 5  22 31 o 24.51386 10.79231  0.1292489      10.24297  0.1292489      10.24297  ?              ?         24.51386 10.79231  ?        ?         ?              ?        
1 1 1 5  22 32 o 39.12304 11.88203  18.87033       10.11372  18.87033       10.11372  ?              ?         39.12304 11.88203  ?        ?         ?              ?        
1 1 1 5  22 33 o 53.85441 8.879882  32.50608       9.564416  32.50608       9.564416  ?              ?         53.85441 8.879882  ?        ?         ?              ?        
1 1 1 5  23 0  o 92.44160 3.559326  85.91817       6.559380  85.91817       6.559380  85.91817       6.559380  92.44160 3.559326  92.44160 3.559326  0.000000       0.000000 
1 1 1 5  23 1  o 71.21289 1.790039  50.94020       1.793328  56.93412       3.586656  44.94629       3.586656  75.42133 2.377746  67.00444 2.676432  8.416893       3.580079 
1 1 1 5  23 2  o 157.0967 1.361950  247.1884       3.021192  262.9568       6.042384  231.4201       6.042384  162.1154 1.863606  152.0780 1.986607  10.03735       2.723901 
1 1 1 5  23 3  o 123.2516 1.489654  152.4652       2.584977  169.0252       5.169954  135.9052       5.169954  129.9696 1.988910  116.5336 2.218224  13.43594       2.979309 
1 1 1 5  23 4  o 116.8992 1.534432  136.7614       2.536509  134.6773       5.073017  138.8456       5.073017  116.0078 2.186499  117.7906 2.153405  -1.782860      3.068865 
1 1 1 5  23 5  o 245.9670 1.853436  605.6763       6.446287  617.2603       12.89257  594.0923       12.89257  248.3217 2.595941  243.6122 2.646127  4.709534       3.706872 
1 1 1 5  23 6  o 183.0003 1.554426  335.1261       4.022871  335.8531       8.045741  334.3991       8.045741  183.1989 2.195903  182.8017 2.200675  0.3972626      3.108852 
1 1 1 5  23 7  o 155.1564 1.637186  241.1783       3.586656  225.4746       7.173312  256.8821       7.173312  150.0958 2.389578  160.2170 2.238623  -10.12123      3.274373 
1 1 1 5  23 8  o 110.3140 1.730358  121.8494       2.698070  126.4054       5.396140  117.2933       5.396140  112.3790 2.400867  108.2489 2.492468  4.130051       3.460716 
1 1 1 5  23 9  o 79.29626 2.339835  63.10575       2.617289  57.93580       5.234579  68.27570       5.234579  76.03637 3.442155  82.55616 3.170314  -6.519791      4.679671 
1 1 1 5  23 10 o 148.0301 1.962931  219.6423       4.103651  232.9388       8.207302  206.3458       8.207302  152.5213 2.690544  143.5390 2.858911  8.982285       3.925863 
1 1 1 5  23 11 o 190.7141 1.931710  364.5949       5.202266  387.5204       10.40453  341.6694       10.40453  196.7245 2.644443  184.7036 2.816548  12.02087       3.863421 
1 1 1 5  23 12 o 126.3018 1.794352  159.9293       3.198909  171.3194       6.397818  148.5393       6.397818  130.8109 2.445445  121.7928 2.626518  9.018127       3.588704 
1 1 1 5  23 13 o 87.73271 2.226710  77.12926       2.762694  76.61227       5.525389  77.64625       5.525389  87.43807 3.159601  88.02735 3.138450  -0.5892792     4.453420 
1 1 1 5  23 14 o 180.8620 1.705582  327.5166       4.362149  322.7667       8.724298  332.2665       8.724298  179.5488 2.429505  182.1751 2.394481  -2.626251      3.411164 
1 1 1 5  23 15 o 144.5359 1.692109  209.2216       3.457407  215.9425       6.914814  202.5007       6.914814  146.8609 2.354205  142.2109 2.431183  4.650009       3.384219 
1 1 1 5  23 16 o 77.67435 3.122276  60.66618       3.425095  64.30131       6.850189  57.03106       6.850189  80.01433 4.280602  75.33437 4.546524  4.679955       6.244552 
1 1 1 5  23 17 o 125.1376 1.982857  157.0212       3.505875  164.7600       7.011751  149.2824       7.011751  128.2297 2.734058  122.0455 2.872596  6.184204       3.965714 
1 1 1 5  23 18 o 73.54636 3.393727  54.52686       3.522031  50.37474       7.044063  58.67898       7.044063  70.72357 4.979996  76.36916 4.611850  -5.645584      6.787454 
1 1 1 5  23 19 o 208.7880 1.646967  436.6673       4.862988  438.2829       9.725976  435.0517       9.725976  209.1749 2.324843  208.4011 2.333475  0.7738037      3.293934 
1 1 1 5  23 20 o 178.4739 1.907561  319.4063       4.814519  316.3366       9.629039  322.4759       9.629039  177.6139 2.710666  179.3339 2.684668  -1.719940      3.815122 
1 1 1 5  23 21 f 150.6430 1.971740  227.6396       4.200588  228.7058       8.401175  226.5733       8.401175  150.9970 2.781902  150.2891 2.795005  0.7078400      3.943480 
1 1 1 5  23 22 o 62.49386 4.759308  39.92174       4.200588  42.26438       8.401175  37.57911       8.401175  64.36815 6.525879  60.61956 6.929426  3.748585       9.518616 
1 1 1 5  23 23 o 142.5421 2.413490  204.4879       4.862988  211.6127       9.725976  197.3630       9.725976  145.0413 3.352831  140.0429 3.472500  4.998413       4.826979 
1 1 1 5  23 24 o 159.6707 2.442661  257.0275       5.509233  242.7294       11.01847  271.3257       11.01847  155.1933 3.549917  164.1481 3.356258  -8.954773      4.885323 
1 1 1 5  23 25 o 99.15152 3.883372  100.8141       5.396140  85.53043       10.79228  116.0978       10.79228  91.44428 5.901014  106.8587 5.049788  -15.41447      7.766745 
1 1 1 5  23 26 o 69.22078 5.281775  50.26165       5.105330  59.06673       10.21066  41.45657       10.21066  75.58092 6.754787  62.86064 8.121665  12.72028       10.56355 
1 1 1 5  23 27 o 95.08937 4.322056  93.57616       5.783886  103.8838       11.56777  83.26859       11.56777  100.5093 5.754577  89.66942 6.450233  10.83990       8.644112 
1 1 1 5  23 28 o 33.44588 11.42048  12.21402       9.176668  12.21402       9.176668  ?              ?         33.44588 11.42048  ?        ?         ?              ?        
1 1 1 5  23 29 f 64.04288 8.400596  43.97693       10.75997  43.97693       10.75997  ?              ?         64.04288 8.400596  ?        ?         ?              ?        
1 1 1 5  23 30 o 25.25850 10.97321  1.324801       10.30760  1.324801       10.30760  ?              ?         25.25850 10.97321  ?        ?         ?              ?        
1 1 1 5  23 31 o 67.69807 8.042486  49.85775       10.88922  49.85775       10.88922  ?              ?         67.69807 8.042486  ?        ?         ?              ?        
1 1 1 5  23 32 o 45.47918 11.85277  26.07595       10.88922  26.07595       10.88922  ?              ?         45.47918 11.85277  ?        ?         ?              ?        
1 1 1 5  24 0  o 142.0474 2.845983  202.1452       8.078053  202.1452       8.078053  202.1452       8.078053  142.0474 2.845983  142.0474 2.845983  0.000000       0.000000 
1 1 1 5  24 1  o 28.91593 4.459142  8.772766       1.954889  2.649601       3.909778  14.89593       3.909778  19.31472 7.333238  38.51714 5.075374  -19.20242      8.918284 
1 1 1 5  24 2  o 120.2654 1.310992  144.7264       2.229543  146.9883       4.459085  142.4646       4.459085  121.2057 1.839470  119.3250 1.868463  1.880722       2.621984 
1 1 1 5  24 3  o 207.6033 1.447873  431.4165       4.249056  446.0378       8.498112  416.7953       8.498112  211.1248 2.012580  204.0819 2.082035  7.042908       2.895747 
1 1 1 5  24 4  o 301.7791 1.786949  911.7698       7.625682  925.5833       15.25136  897.9564       15.25136  304.0677 2.507890  299.4904 2.546219  4.577362       3.573898 
1 1 1 5  24 5  o 70.57677 2.303035  49.97084       2.294167  46.36803       4.588334  53.57365       4.588334  68.02437 3.372567  73.12918 3.137143  -5.104813      4.606070 
1 1 1 5  24 6  o 179.4893 1.656597  323.5422       4.184432  360.4105       8.368864  286.6740       8.368864  189.7597 2.205122  169.2190 2.472790  20.54062       3.313194 
1 1 1 5  24 7  o 187.9469 1.733660  353.8187       4.604490  369.7810       9.208981  337.8565       9.208981  192.1934 2.395759  183.7004 2.506522  8.492966       3.467321 
1 1 1 5  24 8  o 121.4845 1.599453  147.7799       2.746538  142.3353       5.493076  153.2245       5.493076  119.2436 2.303300  123.7253 2.219867  -4.481750      3.198907 
1 1 1 5  24 9  o 24.53563 5.482312  5.105330       2.423416  0.1292489      4.846832  10.08141       4.846832  18.10822 7.685601  30.96304 7.820136  -12.85482      10.96462 
1 1 1 5  24 10 o 181.9848 1.908370  331.6849       4.911457  330.4570       9.822913  332.9128       9.822913  181.6474 2.703840  182.3221 2.693835  -0.6746979     3.816739 
1 1 1 5  24 11 o 80.66286 2.677684  65.27068       3.053504  63.29962       6.107008  67.24172       6.107008  79.44108 3.843735  81.88464 3.729032  -2.443565      5.355369 
1 1 1 5  24 12 o 238.2070 2.121028  568.7111       7.140999  591.2489       14.28200  546.1733       14.28200  242.9378 2.939436  233.4763 3.058554  9.461426       4.242056 
1 1 1 5  24 13 o 55.75309 4.992643  31.73059       3.877466  25.49434       7.754931  37.96685       7.754931  50.16034 7.730142  61.34583 6.320667  -11.18549      9.985286 
1 1 1 5  24 14 o 159.6226 1.582036  255.1373       3.570500  248.9333       7.140999  261.3412       7.140999  157.6793 2.264407  161.5659 2.209934  -3.886627      3.164071 
1 1 1 5  24 15 o 119.3441 2.007168  143.0462       3.376626  156.3265       6.753253  129.7658       6.753253  124.9079 2.703292  113.7802 2.967675  11.12776       4.014335 
1 1 1 5  24 16 o 105.7763 2.562458  112.3819       3.828998  106.3395       7.657995  118.4243       7.657995  102.9201 3.720360  108.6325 3.524726  -5.712418      5.124917 
1 1 1 5  24 17 o 24.48177 6.014358  2.084138       3.215065  11.40621       6.430130  -7.237936      6.430130  32.88791 9.338649  16.07564 7.581534  16.81227       12.02872 
1 1 1 5  24 18 o 143.0620 1.828735  205.1502       3.699748  207.2829       7.399497  203.0176       7.399497  143.8073 2.572713  142.3166 2.599661  1.490707       3.657470 
1 1 1 5  24 19 o 71.72649 3.987739  52.39425       4.006714  44.20311       8.013429  60.58540       8.013429  66.01649 6.069263  77.43647 5.174196  -11.41998      7.975478 
1 1 1 5  24 20 o 60.53130 4.625347  37.90223       3.861310  28.43475       7.722619  47.36971       7.722619  52.71098 7.325437  68.35162 5.649186  -15.64064      9.250693 
1 1 1 5  24 21 o 130.8604 2.378808  172.4180       4.394461  184.2442       8.788922  160.5917       8.788922  135.3790 3.246042  126.3417 3.478234  9.037323       4.757615 
1 1 1 5  24 22 o 71.12896 4.680544  52.37810       4.620646  41.06882       9.241293  63.68738       9.241293  63.17912 7.313566  79.07880 5.843092  -15.89968      9.361089 
1 1 1 5  24 23 o 92.24154 4.050526  86.85522       5.283047  88.60010       10.56609  85.11037       10.56609  93.18736 5.669275  91.29572 5.786741  1.891632       8.101052 
1 1 1 5  24 24 o 114.3561 3.311828  132.8678       5.347671  124.4343       10.69534  141.3013       10.69534  110.6687 4.832142  118.0435 4.530255  -7.374763      6.623655 
1 1 1 5  24 25 o 79.64162 4.831394  66.06232       5.396140  75.54596       10.79228  56.57869       10.79228  85.59556 6.304229  73.68767 7.322989  11.90789       9.662788 
1 1 1 5  24 26 o 67.07266 7.394854  47.11121       9.919850  47.11121       9.919850  ?              ?         67.07266 7.394854  ?        ?         ?              ?        
1 1 1 5  24 27 o 37.43336 11.77978  16.15611       9.822913  16.15611       9.822913  ?              ?         37.43336 11.77978  ?        ?         ?              ?        
1 1 1 5  24 28 o 60.93964 9.093497  40.32565       11.08309  40.32565       11.08309  ?              ?         60.93964 9.093497  ?        ?         ?              ?        
1 1 1 5  24 29 o 77.13030 6.807616  62.81494       10.50147  62.81494       10.50147  ?              ?         77.13030 6.807616  ?        ?         ?              ?        
1 1 1 5  24 30 o 29.30026 11.98835  7.076375       11.18003  7.076375       11.18003  ?              ?         29.30026 11.98835  ?        ?         ?              ?        
1 1 1 5  24 31 o 48.42213 12.23359  29.85648       11.85858  29.85648       11.85858  ?              ?         48.42213 12.23359  ?        ?         ?              ?        
1 1 1 5  25 0  o 50.00772 5.511989  25.97902       5.396140  25.97902       5.396140  25.97902       5.396140  50.00772 5.511989  50.00772 5.511989  0.000000       0.000000 
1 1 1 5  25 1  o 239.1714 1.686883  572.8309       5.703105  592.7675       11.40621  552.8943       11.40621  243.3393 2.343685  235.0036 2.426817  8.335709       3.373766 
1 1 1 5  25 2  o 114.1174 1.497303  130.6706       2.407260  117.5518       4.814519  143.7894       4.814519  108.3694 2.221346  119.8653 2.008305  -11.49585      2.994606 
1 1 1 5  25 3  o 122.3095 1.497958  149.9610       2.584977  138.1347       5.169954  161.7873       5.169954  117.4749 2.200450  127.1441 2.033109  -9.669136      2.995916 
1 1 1 5  25 4  o 71.61713 2.393910  51.65107       2.407260  44.55854       4.814519  58.74360       4.814519  66.66543 3.610957  76.56883 3.143916  -9.903404      4.787820 
1 1 1 5  25 5  o 83.10483 2.103588  69.19661       2.471884  70.66682       4.943769  67.72640       4.943769  83.98937 2.943092  82.22028 3.006417  1.769089       4.207176 
1 1 1 5  25 6  o 371.6069 2.235002  1383.787       11.74549  1375.628       23.49098  1391.945       23.49098  370.5092 3.170094  372.7047 3.151420  -2.195526      4.470005 
1 1 1 5  25 7  o 89.78127 2.308358  81.20060       2.908099  69.56819       5.816198  92.83298       5.816198  83.30308 3.490986  96.25946 3.021105  -12.95638      4.616715 
1 1 1 5  25 8  o 103.8430 1.892551  108.0036       2.778851  105.6933       5.557701  110.3139       5.557701  102.7306 2.704988  104.9555 2.647648  -2.224831      3.785102 
1 1 1 5  25 9  o 190.7401 1.822319  364.5302       4.911457  347.1624       9.822913  381.8981       9.822913  186.1874 2.637910  195.2929 2.514918  -9.105484      3.644638 
1 1 1 5  25 10 o 45.08727 5.047048  22.10155       2.924255  32.47377       5.848510  11.72933       5.848510  56.82035 5.146493  33.35419 8.683570  23.46616       10.09410 
1 1 1 5  25 11 o 179.1937 1.517745  321.5065       3.845154  330.3278       7.690307  312.6853       7.690307  181.6550 2.116734  176.7323 2.175694  4.922729       3.035491 
1 1 1 5  25 12 o 139.2683 2.174844  194.4872       4.281368  187.4755       8.562737  201.4989       8.562737  136.7510 3.130777  141.7857 3.019606  -5.034683      4.349688 
1 1 1 5  25 13 o 28.84675 7.490779  6.947127       4.022871  7.916492       8.045741  5.977760       8.045741  29.78778 10.64514  27.90573 10.54173  1.882050       14.98156 
1 1 1 5  25 14 o 60.37062 3.494440  36.78745       2.972723  33.21696       5.945447  40.35795       5.945447  57.41347 5.177746  63.32777 4.694187  -5.914295      6.988880 
1 1 1 5  25 15 o 45.17421 5.829724  21.42299       3.602812  16.83466       7.205624  26.01133       7.205624  39.74311 9.233438  50.60531 7.119434  -10.86220      11.65945 
1 1 1 5  25 16 o 154.2251 1.867919  238.5288       4.071339  248.5779       8.142678  228.4796       8.142678  157.4830 2.585256  150.9672 2.696837  6.515869       3.735837 
1 1 1 5  25 17 o 159.5832 1.825552  255.3311       4.119807  258.1100       8.239614  252.5523       8.239614  160.4539 2.567596  158.7125 2.595767  1.741318       3.651103 
1 1 1 5  25 18 o 105.5941 3.084598  112.4142       4.604490  116.0332       9.208981  108.7952       9.208981  107.3077 4.290922  103.8805 4.432489  3.427254       6.169196 
1 1 1 5  25 19 o 41.27853 6.689916  18.30487       3.990559  24.88040       7.981117  11.72933       7.981117  49.10945 8.125847  33.44761 10.62970  15.66184       13.37983 
1 1 1 5  25 20 o 53.19718 6.233905  31.56903       4.297524  46.65884       8.595049  16.47923       8.595049  67.59368 6.357879  38.80067 10.72491  28.79301       12.46781 
1 1 1 5  25 21 o 67.81754 4.729711  47.30508       4.523710  43.36299       9.047421  51.24717       9.047421  64.91114 6.969081  70.72394 6.396293  -5.812798      9.459421 
1 1 1 5  25 22 o 41.68306 10.15652  19.19345       8.401175  19.19345       8.401175  ?              ?         41.68306 10.15652  ?        ?         ?              ?        
1 1 1 5  25 23 o 93.70292 3.772775  89.65022       4.992237  84.17332       9.984474  95.12715       9.984474  90.78043 5.499244  96.62541 5.166588  -5.844986      7.545550 
1 1 1 5  25 24 o 56.15167 8.113779  33.24927       9.112044  33.24927       9.112044  ?              ?         56.15167 8.113779  ?        ?         ?              ?        
1 1 1 5  25 25 o 58.68277 9.195441  36.99749       10.79228  36.99749       10.79228  ?              ?         58.68277 9.195441  ?        ?         ?              ?        
1 1 1 5  25 26 o 53.63773 10.37020  32.60302       10.72766  32.60302       10.72766  ?              ?         53.63773 10.37020  ?        ?         ?              ?        
1 1 1 5  25 27 o 107.7326 4.471664  121.8494       6.737096  141.8829       13.47419  101.8158       13.47419  117.0304 5.756708  98.43473 6.844227  18.59566       8.943329 
1 1 1 5  25 28 f 37.96385 12.69633  17.48091       11.34159  17.48091       11.34159  ?              ?         37.96385 12.69633  ?        ?         ?              ?        
1 1 1 5  25 29 o 78.76015 7.610340  67.08015       11.98783  67.08015       11.98783  ?              ?         78.76015 7.610340  ?        ?         ?              ?        
1 1 1 5  25 30 o 94.72802 6.651550  95.83804       12.60176  95.83804       12.60176  ?              ?         94.72802 6.651550  ?        ?         ?              ?        
1 1 1 5  26 0  o 169.5860 2.907582  288.0957       9.855226  288.0957       9.855226  288.0957       9.855226  169.5860 2.907582  169.5860 2.907582  0.000000       0.000000 
1 1 1 5  26 1  o 118.0317 1.781144  139.5080       2.972723  142.1414       5.945447  136.8745       5.945447  119.1473 2.494999  116.9161 2.542612  2.231140       3.562289 
1 1 1 5  26 2  o 164.2825 1.482249  270.2594       3.441251  282.0533       6.882501  258.4654       6.882501  167.8720 2.049925  160.6929 2.141507  7.179077       2.964498 
1 1 1 5  26 3  o 129.9139 1.600737  168.9767       2.940411  172.7734       5.880823  165.1800       5.880823  131.3751 2.238180  128.4527 2.289102  2.922455       3.201474 
1 1 1 5  26 4  o 102.4033 2.177103  105.1278       3.150441  100.3617       6.300881  109.8938       6.300881  100.0762 3.148043  104.7304 3.008145  -4.654198      4.354207 
1 1 1 5  26 5  o 15.91014 5.003291  -3.538187      2.439572  -8.174990      4.879144  1.098615       4.879144  12.71940 6.161525  19.10088 7.884623  -6.381479      10.00658 
1 1 1 5  26 6  o 32.30824 6.032331  10.93769       2.891943  7.108687       5.783886  14.76668       5.783886  27.15407 9.066742  37.46240 7.959289  -10.30834      12.06466 
1 1 1 5  26 7  o 191.2255 1.422072  366.0489       3.845154  373.5615       7.690307  358.5363       7.690307  193.1898 1.990350  189.2612 2.031665  3.928635       2.844144 
1 1 1 5  26 8  o 100.2008 1.922591  100.8303       2.714226  110.8632       5.428452  90.79732       5.428452  105.2072 2.579886  95.19435 2.851247  10.01284       3.845181 
1 1 1 5  26 9  o 162.7758 1.635295  265.3318       3.764373  267.2220       7.528745  263.4415       7.528745  163.3564 2.304393  162.1951 2.320891  1.161270       3.270591 
1 1 1 5  26 10 o 201.4572 1.509979  406.6330       4.297524  385.2908       8.595049  427.9753       8.595049  196.1602 2.190824  206.7541 2.078568  -10.59390      3.019959 
1 1 1 5  26 11 o 56.73816 4.192279  32.73227       3.328158  27.30382       6.656316  38.16072       6.656316  51.95438 6.405924  61.52193 5.409710  -9.567547      8.384559 
1 1 1 5  26 12 o 159.7426 1.838341  255.7350       4.152120  249.6765       8.304239  261.7935       8.304239  157.8462 2.630484  161.6389 2.568762  -3.792679      3.676681 
1 1 1 5  26 13 o 59.49323 4.444433  36.57743       3.618968  26.14058       7.237936  47.01427       7.237936  50.72178 7.134939  68.26469 5.301376  -17.54292      8.888866 
1 1 1 5  26 14 o 44.39411 6.975667  21.24528       4.604490  33.34620       9.208981  9.144357       9.208981  57.08152 8.066518  31.70671 11.38293  25.37481       13.95133 
1 1 1 5  26 15 o 134.8222 2.136725  182.9679       4.055182  203.1792       8.110365  162.7566       8.110365  142.3177 2.849387  127.3267 3.184866  14.99107       4.273450 
1 1 1 5  26 16 o 93.42487 2.749010  88.29312       3.602812  101.1049       7.205624  75.48133       7.205624  100.2816 3.592695  86.56814 4.161822  13.71347       5.498020 
1 1 1 5  26 17 o 36.16814 7.237842  14.10428       3.893622  16.22073       7.787243  11.98783       7.787243  38.64969 10.00033  33.68658 10.46608  4.963112       14.47568 
1 1 1 5  26 18 o 108.1765 3.200971  118.7958       4.862988  134.7419       9.725976  102.8498       9.725976  115.5469 4.208671  100.8061 4.824102  14.74081       6.401943 
1 1 1 5  26 19 f 60.19344 4.399659  37.59526       3.651280  28.17625       7.302560  47.01427       7.302560  52.36950 6.972151  68.01740 5.368156  -15.64790      8.799317 
1 1 1 5  26 20 o 60.95909 5.627269  38.66156       4.846832  36.83592       9.693664  40.48721       9.693664  59.46166 8.151189  62.45652 7.760331  -2.994862      11.25454 
1 1 1 5  26 21 o 79.05122 4.089870  64.60827       4.491398  50.98867       8.982796  78.22787       8.982796  70.43681 6.376493  87.66564 5.123327  -17.22884      8.179740 
1 1 1 5  26 22 f 50.15676 8.990560  27.36844       8.691985  27.36844       8.691985  ?              ?         50.15676 8.990560  ?        ?         ?              ?        
1 1 1 5  26 23 o 123.1990 3.057264  154.4039       5.315359  165.8263       10.63072  142.9815       10.63072  127.8348 4.157992  118.5633 4.483141  9.271469       6.114528 
1 1 1 5  26 24 o 32.71332 12.15365  10.69534       10.59841  10.69534       10.59841  ?              ?         32.71332 12.15365  ?        ?         ?              ?        
1 1 1 5  26 25 o 68.61909 8.028717  50.14856       11.01847  50.14856       11.01847  ?              ?         68.61909 8.028717  ?        ?         ?              ?        
1 1 1 5  26 26 o 49.37912 11.62993  29.08099       11.30927  29.08099       11.30927  ?              ?         49.37912 11.62993  ?        ?         ?              ?        
1 1 1 5  26 27 o 61.11256 9.517191  41.74738       11.63240  41.74738       11.63240  ?              ?         61.11256 9.517191  ?        ?         ?              ?        
1 1 1 5  26 28 o 137.8558 4.091743  200.0449       7.948804  218.5598       15.89761  181.5300       15.89761  144.5711 5.498198  131.1404 6.061292  13.43065       8.183486 
1 1 1 5  27 0  o 56.34780 5.036401  32.60302       5.590013  32.60302       5.590013  32.60302       5.590013  56.34780 5.036401  56.34780 5.036401  0.000000       0.000000 
1 1 1 5  27 1  f 107.9855 1.925433  116.8248       2.940411  116.5502       5.880823  117.0995       5.880823  107.8584 2.726179  108.1127 2.719765  -0.2543335     3.850867 
1 1 1 5  27 2  o 143.5728 1.562979  206.6851       3.166597  190.9652       6.333194  222.4050       6.333194  138.0983 2.293003  149.0473 2.124558  -10.94908      3.125957 
1 1 1 5  27 3  o 25.62633 5.633020  3.925934       2.924255  -5.234579      5.848510  13.08645       5.848510  16.09177 7.489343  35.16088 8.416259  -19.06911      11.26604 
1 1 1 5  27 4  o 170.5688 1.735610  291.5046       4.184432  302.4423       8.368864  280.5670       8.368864  173.7750 2.407960  167.3625 2.500220  6.412476       3.471220 
1 1 1 5  27 5  o 52.86131 3.614800  28.49937       2.649601  34.89719       5.299203  22.10155       5.299203  58.91282 4.497496  46.80980 5.660357  12.10302       7.229600 
1 1 1 5  27 6  o 156.1650 1.853513  244.5711       4.087495  259.8225       8.174990  229.3198       8.174990  161.0481 2.538059  151.2819 2.701906  9.766190       3.707026 
1 1 1 5  27 7  o 61.63478 3.830531  38.50000       3.312002  32.92615       6.624004  44.07386       6.624004  57.11310 5.799023  66.15646 5.006316  -9.043362      7.661062 
1 1 1 5  27 8  o 169.9129 1.754834  289.2266       4.216744  288.9681       8.433488  289.4851       8.433488  169.8368 2.482821  169.9890 2.480599  -0.1521454     3.509668 
1 1 1 5  27 9  o 70.52142 3.434937  50.40705       3.392782  42.42594       6.785565  58.38817       6.785565  64.86277 5.230709  76.18006 4.453636  -11.31729      6.869875 
1 1 1 5  27 10 o 71.38409 2.988509  52.65275       2.891943  35.57575       5.783886  69.72976       5.783886  59.42274 4.866728  83.34544 3.469827  -23.92270      5.977018 
1 1 1 5  27 11 f 116.5590 2.331578  136.7130       3.828998  123.1419       7.657995  150.2841       7.657995  110.7374 3.457727  122.3806 3.128763  -11.64315      4.663157 
1 1 1 5  27 12 o 56.19119 4.517019  32.08603       3.586656  33.54008       7.173312  30.63198       7.173312  57.48503 6.239287  54.89735 6.533387  2.587685       9.034039 
1 1 1 5  27 13 o 51.23493 4.554616  27.02917       3.231221  20.80906       6.462442  33.24927       6.462442  45.16475 7.154299  57.30511 5.638628  -12.14035      9.109233 
1 1 1 5  27 14 o 53.10412 4.754821  29.08099       3.505875  22.84473       7.011751  35.31725       7.011751  47.23239 7.422608  58.97585 5.944594  -11.74346      9.509643 
1 1 1 5  27 15 f 63.27597 5.625942  42.02204       4.879144  53.57365       9.758288  30.47042       9.758288  72.40394 6.738783  54.14801 9.010755  18.25593       11.25188 
1 1 1 5  27 16 o 73.33249 3.445242  54.62379       3.554343  60.97314       7.108687  48.27445       7.108687  77.66164 4.576705  69.00333 5.150974  8.658302       6.890483 
1 1 1 5  27 17 f 112.6275 3.008260  128.5703       4.766051  113.4482       9.532103  143.6924       9.532103  105.9141 4.499921  119.3408 3.993648  -13.42667      6.016521 
1 1 1 5  27 18 o 99.08636 3.113827  99.63471       4.345993  109.7646       8.691985  89.50484       8.691985  104.1980 4.170898  93.97472 4.624640  10.22327       6.227655 
1 1 1 5  27 19 o 100.9013 3.306185  103.2860       4.717583  102.1712       9.435166  104.4008       9.435166  100.3489 4.701180  101.4537 4.649985  -1.104820      6.612371 
1 1 1 5  27 20 o 39.95350 11.19915  17.96559       9.305918  17.96559       9.305918  ?              ?         39.95350 11.19915  ?        ?         ?              ?        
1 1 1 5  27 21 o 68.12632 5.220279  48.54910       5.024549  46.17415       10.04910  50.92405       10.04910  66.38327 7.569000  69.86937 7.191348  -3.486099      10.44056 
1 1 1 5  27 22 o 79.10844 5.097034  65.83613       5.638482  54.99538       11.27696  76.67688       11.27696  72.25661 7.803412  85.96027 6.559404  -13.70366      10.19407 
1 1 1 5  27 23 o 168.0819 2.856208  287.1102       6.785565  276.2694       13.57113  297.9509       13.57113  164.8571 4.116029  171.3068 3.961061  -6.449677      5.712416 
1 1 1 5  27 24 o 88.22211 6.647615  81.36215       11.72933  81.36215       11.72933  ?              ?         88.22211 6.647615  ?        ?         ?              ?        
1 1 1 5  27 25 o 40.98839 12.82445  20.67982       11.66471  20.67982       11.66471  ?              ?         40.98839 12.82445  ?        ?         ?              ?        
1 1 1 5  27 26 o 31.61909 13.07158  8.595049       13.44188  8.595049       13.44188  ?              ?         31.61909 13.07158  ?        ?         ?              ?        
1 1 1 5  27 27 o 39.15705 13.47932  20.58288       12.79564  20.58288       12.79564  ?              ?         39.15705 13.47932  ?        ?         ?              ?        
1 1 1 5  28 0  o 19.59201 10.88397  5.460764       6.203945  5.460764       6.203945  5.460764       6.203945  19.59201 10.88397  19.59201 10.88397  0.000000       0.000000 
1 1 1 5  28 1  o 88.33159 2.439947  78.48637       3.037348  86.01512       6.074697  70.95763       6.074697  92.59323 3.280313  84.06995 3.612882  8.523285       4.879895 
1 1 1 5  28 2  f 18.68210 5.457064  0.8562737      2.374948  -0.7108687     4.749896  2.423416       4.749896  17.12305 7.444082  20.24116 7.981468  -3.118111      10.91413 
1 1 1 5  28 3  o 70.60431 3.332727  50.50399       3.295846  42.52287       6.591691  58.48511       6.591691  64.95231 5.074255  76.25632 4.322062  -11.30401      6.665455 
1 1 1 5  28 4  o 107.1030 2.314901  115.4515       3.489719  128.3441       6.979438  102.5590       6.979438  113.1217 3.084924  101.0842 3.452290  12.03755       4.629802 
1 1 1 5  28 5  o 127.3036 1.858191  162.4496       3.344314  157.7159       6.688628  167.1834       6.688628  125.4443 2.665975  129.1628 2.589224  -3.718475      3.716383 
1 1 1 5  28 6  o 171.7864 1.735696  295.6891       4.216744  296.0768       8.433488  295.3013       8.433488  171.8993 2.453032  171.6736 2.456257  0.2256927      3.471392 
1 1 1 5  28 7  o 40.17409 6.096522  17.25472       3.473563  24.29879       6.947125  10.21066       6.947125  48.85939 7.109306  31.48878 9.905964  17.37060       12.19304 
1 1 1 5  28 8  o 117.3297 2.358811  138.7163       3.893622  154.9371       7.787243  122.4956       7.787243  124.2422 3.133897  110.4173 3.526280  13.82491       4.717623 
1 1 1 5  28 9  o 113.1577 2.324813  128.6834       3.715904  121.4293       7.431809  135.9375       7.431809  109.9524 3.379556  116.3631 3.193371  -6.410606      4.649626 
1 1 1 5  28 10 o 67.12585 3.542932  46.38418       3.263534  33.63702       6.527067  59.13135       6.527067  57.63087 5.662823  76.62083 4.259330  -18.98996      7.085863 
1 1 1 5  28 11 o 24.06593 6.048889  1.066303       3.312002  11.30927       6.624004  -9.176668      6.624004  32.64515 9.546715  15.48670 7.430779  17.15844       12.09778 
1 1 1 5  28 12 o 16.27418 5.369893  -11.89089      3.392782  0.3231221E-01  6.785565  -23.81410      6.785565  21.02089 9.012852  11.52748 5.840506  9.493413       10.73979 
1 1 1 5  28 13 o 57.94585 3.981310  34.21864       3.247378  30.47042       6.494755  37.96685       6.494755  54.71161 5.935446  61.18008 5.307900  -6.468479      7.962620 
1 1 1 5  28 14 o 121.2630 2.593791  148.5554       4.426773  131.8985       8.853546  165.2123       8.853546  114.3948 3.869731  128.1311 3.454879  -13.73621      5.187582 
1 1 1 5  28 15 o 122.0956 2.323318  150.1387       4.006714  141.5921       8.013429  158.6853       8.013429  118.5957 3.378466  125.5956 3.190171  -6.999908      4.646636 
1 1 1 5  28 16 f 92.51201 3.600564  87.27529       4.685271  97.55057       9.370542  77.00001       9.370542  98.06549 4.777696  86.95852 5.387938  11.10697       7.201128 
1 1 1 5  28 17 o 101.6125 3.038194  104.8208       4.345993  116.2270       8.691985  93.41461       8.691985  107.2251 4.053150  95.99986 4.527082  11.22521       6.076389 
1 1 1 5  28 18 o 91.63686 3.496856  85.91817       4.491398  98.87537       8.982796  72.96098       8.982796  98.70673 4.550245  84.56700 5.311052  14.13972       6.993711 
1 1 1 5  28 19 o 39.28666 10.03742  17.31935       7.916492  17.31935       7.916492  ?              ?         39.28666 10.03742  ?        ?         ?              ?        
1 1 1 5  28 20 o 19.18314 9.125896  -10.24297      9.532103  -10.24297      9.532103  ?              ?         19.18314 9.125896  ?        ?         ?              ?        
1 1 1 5  28 21 o 60.63392 8.046890  39.00084       9.758288  39.00084       9.758288  ?              ?         60.63392 8.046890  ?        ?         ?              ?        
1 1 1 5  28 22 o 33.05241 12.09301  11.43852       10.43684  11.43852       10.43684  ?              ?         33.05241 12.09301  ?        ?         ?              ?        
1 1 1 5  28 23 o 70.74829 7.832761  53.57365       11.08309  53.57365       11.08309  ?              ?         70.74829 7.832761  ?        ?         ?              ?        
1 1 1 5  28 24 o 62.71168 8.862307  43.20143       11.11540  43.20143       11.11540  ?              ?         62.71168 8.862307  ?        ?         ?              ?        
1 1 1 5  28 25 o 115.7487 5.764618  140.1058       13.34494  140.1058       13.34494  ?              ?         115.7487 5.764618  ?        ?         ?              ?        
1 1 1 5  28 26 o 108.6026 6.233191  125.3068       13.53882  125.3068       13.53882  ?              ?         108.6026 6.233191  ?        ?         ?              ?        
1 1 1 5  29 0  o 15.01055 9.967363  -1.163240      7.593370  -1.163240      7.593370  -1.163240      7.593370  15.01055 9.967363  15.01055 9.967363  0.000000       0.000000 
1 1 1 5  29 1  o 70.71727 3.125974  50.47168       3.118129  54.63995       6.236257  46.30340       6.236257  73.66441 4.232883  67.77013 4.601037  5.894287       6.251947 
1 1 1 5  29 2  o 48.35193 5.499235  24.34725       3.651280  21.32606       7.302560  27.36844       7.302560  44.88388 8.445058  51.81998 7.046086  -6.936092      10.99847 
1 1 1 5  29 3  o 135.9585 1.907167  185.8922       3.651280  205.6672       7.302560  166.1171       7.302560  143.2309 2.549226  128.6860 2.837357  14.54495       3.814334 
1 1 1 5  29 4  o 133.0547 2.281200  178.0565       4.281368  192.7747       8.562737  163.3382       8.562737  138.5856 3.089332  127.5238 3.357309  11.06178       4.562400 
1 1 1 5  29 5  o 122.8321 2.056350  151.4312       3.570500  146.2128       7.140999  156.6496       7.140999  120.7079 2.957968  124.9563 2.857399  -4.248428      4.112700 
1 1 1 5  29 6  o 110.1422 2.275556  121.9786       3.538188  113.6097       7.076375  130.3475       7.076375  106.3430 3.327145  113.9413 3.105273  -7.598244      4.551112 
1 1 1 5  29 7  o 50.50033 4.871526  26.93223       3.263534  18.99958       6.527067  34.86488       6.527067  42.35214 7.997670  58.64852 5.564563  -16.29638      9.743052 
1 1 1 5  29 8  o 60.22043 3.727586  37.02979       3.134285  30.34117       6.268569  43.71843       6.268569  54.66697 5.733416  65.77389 4.765242  -11.10691      7.455172 
1 1 1 5  29 9  o 144.2015 1.799280  208.6723       3.667436  201.0143       7.334872  216.3303       7.334872  141.5462 2.590982  146.8568 2.497287  -5.310608      3.598560 
1 1 1 5  29 10 o 87.82727 2.732192  77.74319       3.392782  79.64960       6.785565  75.83677       6.785565  88.91259 3.815863  86.74194 3.911352  2.170647       5.464383 
1 1 1 5  29 11 f 123.5602 2.458633  154.3716       4.265213  133.1586       8.530425  175.5846       8.530425  114.9762 3.709649  132.1443 3.227693  -17.16812      4.917266 
1 1 1 5  29 12 o 32.72469 6.740454  9.839069       3.990559  -0.8401176     7.981117  20.51826       7.981117  22.02243 9.611783  43.42695 9.452433  -21.40452      13.48091 
1 1 1 5  29 13 o 71.24233 4.046329  51.84495       4.071339  48.82376       8.142678  54.86614       8.142678  69.12197 5.890079  73.36269 5.549604  -4.240723      8.092659 
1 1 1 5  29 14 o 104.1407 3.049809  109.7323       4.491398  111.1217       8.982796  108.3428       8.982796  104.8078 4.285366  103.4736 4.340621  1.334190       6.099618 
1 1 1 5  29 15 o 76.62607 4.020203  60.24612       4.329836  67.75871       8.659673  52.73353       8.659673  81.52818 5.310847  71.72396 6.036807  9.804222       8.040406 
1 1 1 5  29 16 o 96.06296 3.365800  93.81852       4.572178  92.44525       9.144357  95.19180       9.144357  95.34818 4.795244  96.77774 4.724411  -1.429565      6.731599 
1 1 1 5  29 17 o 82.05025 4.559483  70.69912       5.153798  88.47084       10.30760  52.92741       10.30760  92.88002 5.548877  71.22047 7.236400  21.65955       9.118965 
1 1 1 5  29 18 o 44.83279 9.513535  22.36005       8.271927  22.36005       8.271927  ?              ?         44.83279 9.513535  ?        ?         ?              ?        
1 1 1 5  29 19 o 58.92879 8.855473  37.25598       10.43684  37.25598       10.43684  ?              ?         58.92879 8.855473  ?        ?         ?              ?        
1 1 1 5  29 20 o 95.62613 4.400356  95.49876       5.896979  81.26521       11.79396  109.7323       11.79396  88.18385 6.687141  103.0684 5.721422  -14.88456      8.800712 
1 1 1 5  29 21 o 25.53544 10.83508  2.552665       9.629039  2.552665       9.629039  ?              ?         25.53544 10.83508  ?        ?         ?              ?        
1 1 1 5  29 22 o 52.13608 10.65632  31.63366       10.72766  31.63366       10.72766  ?              ?         52.13608 10.65632  ?        ?         ?              ?        
1 1 1 5  29 23 o 22.92795 10.45091  -3.425095      10.66303  -3.425095      10.66303  ?              ?         22.92795 10.45091  ?        ?         ?              ?        
1 1 1 5  29 24 o 56.98638 12.07705  40.97189       13.34494  40.97189       13.34494  ?              ?         56.98638 12.07705  ?        ?         ?              ?        
1 1 1 5  30 0  o 103.4890 4.530401  108.2459       9.338230  108.2459       9.338230  108.2459       9.338230  103.4890 4.530401  103.4890 4.530401  0.000000       0.000000 
1 1 1 5  30 1  o 44.24046 5.405987  20.92216       3.215065  27.33613       6.430130  14.50818       6.430130  51.79804 6.206924  36.68287 8.852846  15.11517       10.81197 
1 1 1 5  30 2  o 80.07326 3.413443  64.89908       3.861310  68.30801       7.722619  61.49015       7.722619  82.20189 4.697349  77.94462 4.953915  4.257271       6.826885 
1 1 1 5  30 3  o 63.48090 3.635497  42.00587       3.118129  27.98238       6.236257  56.02938       6.236257  52.43545 5.946604  74.52634 4.183928  -22.09090      7.270994 
1 1 1 5  30 4  o 85.01458 3.106651  73.02560       3.732061  76.38607       7.464121  69.66513       7.464121  86.99099 4.290170  83.03817 4.494392  3.952820       6.213301 
1 1 1 5  30 5  o 118.4080 2.244417  141.1882       3.748217  153.0953       7.496434  129.2812       7.496434  123.4360 3.036567  113.3801 3.305887  10.05594       4.488833 
1 1 1 5  30 6  o 76.18073 3.485164  59.16367       3.715904  68.82501       7.431809  49.50231       7.431809  82.52180 4.502937  69.83965 5.320624  12.68215       6.970329 
1 1 1 5  30 7  f 105.8852 2.827988  113.1089       4.232900  109.2799       8.465800  116.9379       8.465800  104.0771 4.067080  107.6933 3.930513  -3.616180      5.655976 
1 1 1 5  30 8  o 58.94555 4.473391  35.70500       3.699748  40.74570       7.399497  30.66429       7.399497  63.22128 5.852063  54.66982 6.767442  8.551456       8.946782 
1 1 1 5  30 9  o 74.45876 4.073343  56.77256       4.265213  63.55812       8.530425  49.98699       8.530425  79.01535 5.397954  69.90216 6.101688  9.113190       8.146687 
1 1 1 5  30 10 o 66.76853 4.140396  45.65716       3.893622  41.00420       7.787243  50.31011       7.787243  63.28414 6.152603  70.25293 5.542291  -6.968792      8.280791 
1 1 1 5  30 11 f 180.5160 2.076925  328.4213       5.283047  360.3781       10.56609  296.4646       10.56609  189.3675 2.789838  171.6645 3.077542  17.70302       4.153850 
1 1 1 5  30 12 o 100.7612 2.857519  102.6721       4.071339  104.6269       8.142678  100.7172       8.142678  101.7313 4.002051  99.79120 4.079858  1.940102       5.715038 
1 1 1 5  30 13 o 75.85397 3.381401  58.72745       3.602812  66.46622       7.205624  50.98867       7.205624  80.95507 4.450385  70.75287 5.092107  10.20220       6.762801 
1 1 1 5  30 14 o 65.01969 5.246821  44.75242       4.701427  55.83551       9.402855  33.66933       9.402855  73.54256 6.392797  56.49682 8.321578  17.04574       10.49364 
1 1 1 5  30 15 o 67.80702 4.884163  48.67835       4.539866  61.91020       9.079732  35.44650       9.079732  77.56402 5.853057  58.05003 7.820609  19.51398       9.768327 
1 1 1 5  30 16 o 95.36539 4.111468  93.67310       5.541545  97.38901       11.08309  89.95721       11.08309  97.31364 5.694520  93.41714 5.932042  3.896492       8.222937 
1 1 1 5  30 17 o 66.61141 7.640093  46.82039       10.17835  46.82039       10.17835  ?              ?         66.61141 7.640093  ?        ?         ?              ?        
1 1 1 5  30 18 o 94.33281 4.103593  92.29984       5.444608  81.55603       10.88922  103.0437       10.88922  88.63818 6.142509  100.0274 5.443114  -11.38927      8.207187 
1 1 1 5  30 19 o 78.57016 6.991301  64.97986       10.98615  64.97986       10.98615  ?              ?         78.57016 6.991301  ?        ?         ?              ?        
1 1 1 5  30 20 o 19.15192 9.198212  -11.98783      10.21066  -11.98783      10.21066  ?              ?         19.15192 9.198212  ?        ?         ?              ?        
1 1 1 5  30 21 o 32.01852 12.26551  10.85690       11.01847  10.85690       11.01847  ?              ?         32.01852 12.26551  ?        ?         ?              ?        
1 1 1 5  30 22 o 42.19020 12.01638  22.45699       10.63072  22.45699       10.63072  ?              ?         42.19020 12.01638  ?        ?         ?              ?        
1 1 1 5  30 23 o 23.85172 10.86327  -2.488041      11.47084  -2.488041      11.47084  ?              ?         23.85172 10.86327  ?        ?         ?              ?        
1 1 1 5  31 0  o 43.19561 10.86832  22.36005       8.110365  22.36005       8.110365  22.36005       8.110365  43.19561 10.86832  43.19561 10.86832  0.000000       0.000000 
1 1 1 5  31 1  o 49.62866 5.933808  26.17289       4.039027  29.72724       8.078053  22.61855       8.078053  53.58624 7.537433  45.67108 9.166647  7.915161       11.86762 
1 1 1 5  31 2  o 34.88480 6.771319  12.06861       4.103651  23.32942       8.207302  0.8078053      8.207302  46.39246 9.171869  23.37714 9.963929  23.01532       13.54264 
1 1 1 5  31 3  o 75.43015 3.881239  58.43664       4.087495  47.91902       8.174990  68.95426       8.174990  68.45839 5.970773  82.40192 4.960437  -13.94353      7.762478 
1 1 1 5  31 4  o 38.86821 6.770051  16.65695       3.893622  24.07260       7.787243  9.241293       7.787243  47.34273 8.536193  30.39369 10.51037  16.94904       13.54010 
1 1 1 5  31 5  o 81.53661 3.460859  67.48406       3.990559  68.17876       7.981117  66.78934       7.981117  81.96262 4.868754  81.11059 4.919899  0.8520279      6.921717 
1 1 1 5  31 6  o 184.2095 1.932442  341.3624       5.024549  365.6773       10.04910  317.0475       10.04910  190.8094 2.633282  177.6097 2.828983  13.19962       3.864883 
1 1 1 5  31 7  o 64.83208 4.910323  43.87999       4.410617  53.70290       8.821234  34.05708       8.821234  72.40774 6.091362  57.25642 7.703271  15.15132       9.820645 
1 1 1 5  31 8  o 58.92889 4.533980  35.78578       3.764373  39.25934       7.528745  32.31221       7.528745  61.87614 6.083723  55.98164 6.724299  5.894497       9.067960 
1 1 1 5  31 9  o 82.72908 4.031036  70.58604       4.652959  83.55938       9.305918  57.61268       9.305918  90.56995 5.137420  74.88821 6.213205  15.68174       8.062072 
1 1 1 5  31 10 o 34.72805 10.60795  13.28032       8.045741  13.28032       8.045741  ?              ?         34.72805 10.60795  ?        ?         ?              ?        
1 1 1 5  31 11 o 77.95406 3.765603  62.75032       4.087495  50.40705       8.174990  75.09358       8.174990  70.03705 5.836190  85.87108 4.760037  -15.83403      7.531206 
1 1 1 5  31 12 o 49.28723 10.01834  27.10995       9.532103  27.10995       9.532103  ?              ?         49.28723 10.01834  ?        ?         ?              ?        
1 1 1 5  31 13 o 55.35010 8.085337  32.37684       8.950483  32.37684       8.950483  ?              ?         55.35010 8.085337  ?        ?         ?              ?        
1 1 1 5  31 14 o 58.19920 8.272485  35.99580       9.629039  35.99580       9.629039  ?              ?         58.19920 8.272485  ?        ?         ?              ?        
1 1 1 5  31 15 o 61.82475 7.526046  40.35795       9.305918  40.35795       9.305918  ?              ?         61.82475 7.526046  ?        ?         ?              ?        
1 1 1 5  31 16 o 20.18848 9.606039  -10.72766      10.56609  -10.72766      10.56609  ?              ?         20.18848 9.606039  ?        ?         ?              ?        
1 1 1 5  31 17 o 85.07775 5.734924  75.06127       9.758288  75.06127       9.758288  ?              ?         85.07775 5.734924  ?        ?         ?              ?        
1 1 1 5  31 18 o 95.07222 4.138406  94.15779       5.557701  99.19850       11.11540  89.11708       11.11540  97.72321 5.687186  92.42123 6.013446  5.301979       8.276812 
1 1 1 5  31 19 o 33.57968 12.63883  12.60176       11.53546  12.60176       11.53546  ?              ?         33.57968 12.63883  ?        ?         ?              ?        
1 1 1 5  31 20 o 22.91962 10.81118  -9.144357      13.08645  -9.144357      13.08645  ?              ?         22.91962 10.81118  ?        ?         ?              ?        
1 1 1 5  31 21 o 54.82037 11.61271  37.32061       12.34327  37.32061       12.34327  ?              ?         54.82037 11.61271  ?        ?         ?              ?        
1 1 1 5  32 0  o 39.99516 14.90131  22.58624       11.05078  22.58624       11.05078  22.58624       11.05078  39.99516 14.90131  39.99516 14.90131  0.000000       0.000000 
1 1 1 5  32 1  o 51.76671 6.148963  29.22640       4.265213  20.58288       8.530425  37.86992       8.530425  43.05589 10.07474  60.47752 7.052558  -17.42163      12.29793 
1 1 1 5  32 2  o 17.69077 5.864316  -7.641840      3.764373  -11.69702      7.528745  -3.586656      7.528745  15.83637 7.668053  19.54517 8.874782  -3.708802      11.72863 
1 1 1 5  32 3  o 105.8097 3.083829  113.6582       4.604490  105.1116       9.208981  122.2048       9.208981  101.7711 4.524361  109.8484 4.191678  -8.077316      6.167658 
1 1 1 5  32 4  o 28.10016 10.47398  7.076375       7.884180  7.076375       7.884180  ?              ?         28.10016 10.47398  ?        ?         ?              ?        
1 1 1 5  32 5  o 48.99551 9.009483  26.17289       8.498112  26.17289       8.498112  ?              ?         48.99551 9.009483  ?        ?         ?              ?        
1 1 1 5  32 6  o 25.22425 10.13696  4.071339       7.819556  4.071339       7.819556  ?              ?         25.22425 10.13696  ?        ?         ?              ?        
1 1 1 5  32 7  o 80.02679 4.093622  66.07848       4.604490  74.28577       9.208981  57.87118       9.208981  85.15463 5.407211  74.89895 6.147604  10.25568       8.187243 
1 1 1 5  32 8  o 58.90011 6.884848  36.09274       8.110365  36.09274       8.110365  ?              ?         58.90011 6.884848  ?        ?         ?              ?        
1 1 1 5  32 9  o 57.68379 7.730224  34.99413       8.918171  34.99413       8.918171  ?              ?         57.68379 7.730224  ?        ?         ?              ?        
1 1 1 5  32 10 o 105.5523 3.551706  113.9490       5.299203  117.9396       10.59841  109.9585       10.59841  107.4426 4.932126  103.6619 5.112005  3.780655       7.103412 
1 1 1 5  32 11 o 86.68523 3.810226  77.21004       4.669115  74.73815       9.338230  79.68192       9.338230  85.25944 5.476361  88.11101 5.299128  -2.851570      7.620452 
1 1 1 5  32 12 o 23.02951 10.34747  -2.520353      9.952163  -2.520353      9.952163  ?              ?         23.02951 10.34747  ?        ?         ?              ?        
1 1 1 5  32 13 o 36.50249 11.55311  15.34830       9.435166  15.34830       9.435166  ?              ?         36.50249 11.55311  ?        ?         ?              ?        
1 1 1 5  32 14 o 34.51070 12.05979  13.34494       10.27528  13.34494       10.27528  ?              ?         34.51070 12.05979  ?        ?         ?              ?        
1 1 1 5  32 15 o 46.68670 11.56795  26.10827       10.75997  26.10827       10.75997  ?              ?         46.68670 11.56795  ?        ?         ?              ?        
1 1 1 5  32 16 o 49.10419 12.26309  29.59799       12.02014  29.59799       12.02014  ?              ?         49.10419 12.26309  ?        ?         ?              ?        
1 1 1 5  32 17 o 58.00352 9.525954  37.74067       11.05078  37.74067       11.05078  ?              ?         58.00352 9.525954  ?        ?         ?              ?        
1 1 1 5  32 18 o 23.66493 10.87689  -3.780529      11.85858  -3.780529      11.85858  ?              ?         23.66493 10.87689  ?        ?         ?              ?        
1 1 1 5  32 19 o 18.93565 9.163648  -13.34494      10.69534  -13.34494      10.69534  ?              ?         18.93565 9.163648  ?        ?         ?              ?        
1 1 1 5  33 0  o 170.2731 4.513990  293.1041       15.34830  293.1041       15.34830  293.1041       15.34830  170.2731 4.513990  170.2731 4.513990  0.000000       0.000000 
1 1 1 5  33 1  o 35.43399 11.54048  13.99119       9.370542  13.99119       9.370542  ?              ?         35.43399 11.54048  ?        ?         ?              ?        
1 1 1 5  33 2  o 33.08709 11.52098  11.63240       9.370542  11.63240       9.370542  ?              ?         33.08709 11.52098  ?        ?         ?              ?        
1 1 1 5  33 3  o 125.4133 2.819719  159.6708       4.992237  148.8624       9.984474  170.4792       9.984474  121.1042 4.122267  129.7224 3.848400  -8.618248      5.639439 
1 1 1 5  33 4  o 100.0267 3.437735  102.1712       4.862988  102.3005       9.725976  102.0420       9.725976  100.0913 4.858550  99.96214 4.864830  0.1292114      6.875470 
1 1 1 5  33 5  o 43.43553 9.857344  21.22912       8.368864  21.22912       8.368864  ?              ?         43.43553 9.857344  ?        ?         ?              ?        
1 1 1 5  33 6  o 75.27641 4.632582  58.98595       4.927613  56.32019       9.855226  61.65170       9.855226  73.50577 6.703709  77.04707 6.395588  -3.541298      9.265163 
1 1 1 5  33 7  o 46.67863 10.01471  24.65422       9.079732  24.65422       9.079732  ?              ?         46.67863 10.01471  ?        ?         ?              ?        
1 1 1 5  33 8  o 54.48173 7.472852  31.34285       8.142678  31.34285       8.142678  ?              ?         54.48173 7.472852  ?        ?         ?              ?        
1 1 1 5  33 9  o 19.05038 9.011188  -9.047421      9.176668  -9.047421      9.176668  ?              ?         19.05038 9.011188  ?        ?         ?              ?        
1 1 1 5  33 10 o 94.53278 3.995852  92.42909       5.331515  98.90769       10.66303  85.95049       10.66303  97.95941 5.442576  91.10613 5.851983  6.853279       7.991704 
1 1 1 5  33 11 o 79.82562 4.333405  66.78934       4.846832  56.77256       9.693664  76.80613       9.693664  73.55146 6.589716  86.09979 5.629319  -12.54833      8.666809 
1 1 1 5  33 12 o 37.22563 12.08446  16.51154       10.27528  16.51154       10.27528  ?              ?         37.22563 12.08446  ?        ?         ?              ?        
1 1 1 5  33 13 o 61.40561 8.603526  41.19807       10.56609  41.19807       10.56609  ?              ?         61.40561 8.603526  ?        ?         ?              ?        
1 1 1 5  33 14 o 58.38050 10.54223  39.87327       11.85858  39.87327       11.85858  ?              ?         58.38050 10.54223  ?        ?         ?              ?        
1 1 1 5  33 15 o 26.90036 11.78334  2.164918       12.08477  2.164918       12.08477  ?              ?         26.90036 11.78334  ?        ?         ?              ?        
1 1 1 5  33 16 o 23.62102 10.81512  -2.972723      11.60008  -2.972723      11.60008  ?              ?         23.62102 10.81512  ?        ?         ?              ?        
1 1 1 5  34 0  o 18.50518 12.44619  -2.358792      12.66639  -2.358792      12.66639  -2.358792      12.66639  18.50518 12.44619  18.50518 12.44619  0.000000       0.000000 
1 1 1 5  34 1  o 23.53650 10.44634  -1.324801      9.855226  -1.324801      9.855226  ?              ?         23.53650 10.44634  ?        ?         ?              ?        
1 1 1 5  34 2  o 88.15594 4.736313  82.07302       5.800042  65.10911       11.60008  99.03693       11.60008  78.53440 7.385353  97.77747 5.931881  -19.24307      9.472627 
1 1 1 5  34 3  o 64.74926 7.610300  44.42929       9.855226  44.42929       9.855226  ?              ?         64.74926 7.610300  ?        ?         ?              ?        
1 1 1 5  34 4  o 80.38139 4.037813  66.85397       4.588334  68.88964       9.176668  64.81830       9.176668  81.64765 5.619677  79.11514 5.799566  2.532509       8.075626 
1 1 1 5  34 5  o 70.98386 4.619848  53.16974       4.572178  43.36299       9.144357  62.97650       9.144357  64.07613 7.135541  77.89159 5.869925  -13.81547      9.239696 
1 1 1 5  34 6  o 59.36677 8.953426  38.51616       10.63072  38.51616       10.63072  ?              ?         59.36677 8.953426  ?        ?         ?              ?        
1 1 1 5  34 7  f 27.00837 10.92855  5.428452       9.176668  5.428452       9.176668  ?              ?         27.00837 10.92855  ?        ?         ?              ?        
1 1 1 5  34 8  o 60.24950 7.642371  38.83928       9.208981  38.83928       9.208981  ?              ?         60.24950 7.642371  ?        ?         ?              ?        
1 1 1 5  34 9  o 41.91368 10.97292  20.93831       9.305918  20.93831       9.305918  ?              ?         41.91368 10.97292  ?        ?         ?              ?        
1 1 1 5  34 10 f 80.56704 7.118814  69.30970       11.47084  69.30970       11.47084  ?              ?         80.56704 7.118814  ?        ?         ?              ?        
1 1 1 5  34 11 o 36.53104 11.55219  16.12379       9.435166  16.12379       9.435166  ?              ?         36.53104 11.55219  ?        ?         ?              ?        
1 1 1 5  34 12 o 39.79980 13.10572  20.58288       12.08477  20.58288       12.08477  ?              ?         39.79980 13.10572  ?        ?         ?              ?        
1 1 1 5  34 13 o 22.43139 10.44729  -5.363828      11.40621  -5.363828      11.40621  ?              ?         22.43139 10.44729  ?        ?         ?              ?        
1 1 1 5  34 14 o 29.05029 12.42173  5.557701       12.82795  5.557701       12.82795  ?              ?         29.05029 12.42173  ?        ?         ?              ?        
1 1 1 5  35 0  o 90.42323 9.232087  88.69703       16.38229  88.69703       16.38229  88.69703       16.38229  90.42323 9.232087  90.42323 9.232087  0.000000       0.000000 
1 1 1 5  35 1  f 27.09551 11.44467  4.135963       10.66303  4.135963       10.66303  ?              ?         27.09551 11.44467  ?        ?         ?              ?        
1 1 1 5  35 2  f 23.88487 10.79392  -2.132606      10.98615  -2.132606      10.98615  ?              ?         23.88487 10.79392  ?        ?         ?              ?        
1 1 1 5  35 3  o 35.91235 12.62583  15.50986       11.27696  15.50986       11.27696  ?              ?         35.91235 12.62583  ?        ?         ?              ?        
1 1 1 5  35 4  f 30.87197 12.13731  9.402855       10.95384  9.402855       10.95384  ?              ?         30.87197 12.13731  ?        ?         ?              ?        
1 1 1 5  35 5  o 26.53307 10.98016  4.749896       9.499791  4.749896       9.499791  ?              ?         26.53307 10.98016  ?        ?         ?              ?        
1 1 1 5  35 6  o 45.04994 11.72350  24.94503       10.66303  24.94503       10.66303  ?              ?         45.04994 11.72350  ?        ?         ?              ?        
1 1 1 5  35 7  o 30.57213 11.73964  9.887537       10.11372  9.887537       10.11372  ?              ?         30.57213 11.73964  ?        ?         ?              ?        
1 1 1 5  35 8  o 75.01389 6.310483  59.90684       9.467479  59.90684       9.467479  ?              ?         75.01389 6.310483  ?        ?         ?              ?        
1 1 1 5  35 9  o 48.82365 12.41127  30.82585       12.14939  30.82585       12.14939  ?              ?         48.82365 12.41127  ?        ?         ?              ?        
1 1 1 5  35 10 o 34.87905 13.01561  14.79899       12.18170  14.79899       12.18170  ?              ?         34.87905 13.01561  ?        ?         ?              ?        
1 1 1 5  36 1  o 90.65974 6.326313  87.33991       11.47084  87.33991       11.47084  ?              ?         90.65974 6.326313  ?        ?         ?              ?        
1 1 1 5  36 2  o 40.98302 12.52348  21.68149       11.21234  21.68149       11.21234  ?              ?         40.98302 12.52348  ?        ?         ?              ?        
1 1 1 5  36 3  o 21.29057 10.28300  -14.54050      13.21570  -14.54050      13.21570  ?              ?         21.29057 10.28300  ?        ?         ?              ?        
1 1 1 6  0  0  o 237.5658 3.599413  564.8175       17.09316  564.8175       17.09316  564.8175       17.09316  237.5658 3.599413  237.5658 3.599413  0.000000       0.000000 
1 1 1 6  0  1  o 103.0849 1.536682  106.3395       3.166597  106.3395       3.166597  106.3395       3.166597  103.0849 1.536682  103.0849 1.536682  0.000000       0.000000 
1 1 1 6  0  2  o 526.6712 5.212979  2775.813       54.89845  2775.813       54.89845  2775.813       54.89845  526.6712 5.212979  526.6712 5.212979  0.000000       0.000000 
1 1 1 6  0  3  o 168.6425 1.993284  284.5414       6.720941  284.5414       6.720941  284.5414       6.720941  168.6425 1.993284  168.6425 1.993284  0.000000       0.000000 
1 1 1 6  0  4  o 514.7595 5.132713  2651.960       52.83047  2651.960       52.83047  2651.960       52.83047  514.7595 5.132713  514.7595 5.132713  0.000000       0.000000 
1 1 1 6  0  5  o 48.21832 1.612249  23.32942       1.550986  23.32942       1.550986  23.32942       1.550986  48.21832 1.612249  48.21832 1.612249  0.000000       0.000000 
1 1 1 6  0  6  o 385.4968 3.919479  1487.137       30.21192  1487.137       30.21192  1487.137       30.21192  385.4968 3.919479  385.4968 3.919479  0.000000       0.000000 
1 1 1 6  0  7  o 123.6418 1.660162  152.9660       4.103651  152.9660       4.103651  152.9660       4.103651  123.6418 1.660162  123.6418 1.660162  0.000000       0.000000 
1 1 1 6  0  8  o 176.1059 2.083172  310.2942       7.334872  310.2942       7.334872  310.2942       7.334872  176.1059 2.083172  176.1059 2.083172  0.000000       0.000000 
1 1 1 6  0  9  o 436.5884 4.382426  1907.487       38.25766  1907.487       38.25766  1907.487       38.25766  436.5884 4.382426  436.5884 4.382426  0.000000       0.000000 
1 1 1 6  0  10 o 447.1209 4.553900  2000.514       40.71339  2000.514       40.71339  2000.514       40.71339  447.1209 4.553900  447.1209 4.553900  0.000000       0.000000 
1 1 1 6  0  11 o 335.5578 4.190256  1126.792       28.11163  1126.792       28.11163  1126.792       28.11163  335.5578 4.190256  335.5578 4.190256  0.000000       0.000000 
1 1 1 6  0  12 o 384.6714 4.062393  1480.513       31.24591  1480.513       31.24591  1480.513       31.24591  384.6714 4.062393  384.6714 4.062393  0.000000       0.000000 
1 1 1 6  0  13 o 99.77324 1.831166  99.65086       3.651280  99.65086       3.651280  99.65086       3.651280  99.77324 1.831166  99.77324 1.831166  0.000000       0.000000 
1 1 1 6  0  14 o 102.4949 1.719231  105.1439       3.522031  105.1439       3.522031  105.1439       3.522031  102.4949 1.719231  102.4949 1.719231  0.000000       0.000000 
1 1 1 6  0  15 o 111.0114 2.053620  123.3680       4.556022  123.3680       4.556022  123.3680       4.556022  111.0114 2.053620  111.0114 2.053620  0.000000       0.000000 
1 1 1 6  0  16 o 165.4303 2.041814  273.8137       6.753253  273.8137       6.753253  273.8137       6.753253  165.4303 2.041814  165.4303 2.041814  0.000000       0.000000 
1 1 1 6  0  17 o 33.95138 4.363123  11.69702       2.972723  11.69702       2.972723  11.69702       2.972723  33.95138 4.363123  33.95138 4.363123  0.000000       0.000000 
1 1 1 6  0  18 o 73.63110 2.728976  54.44608       4.006714  54.44608       4.006714  54.44608       4.006714  73.63110 2.728976  73.63110 2.728976  0.000000       0.000000 
1 1 1 6  0  19 o 231.3767 2.989671  535.7365       13.82963  535.7365       13.82963  535.7365       13.82963  231.3767 2.989671  231.3767 2.989671  0.000000       0.000000 
1 1 1 6  0  20 o 336.8405 3.867015  1135.580       26.04365  1135.580       26.04365  1135.580       26.04365  336.8405 3.867015  336.8405 3.867015  0.000000       0.000000 
1 1 1 6  0  21 o 52.36228 4.027275  27.91775       4.168275  27.91775       4.168275  27.91775       4.168275  52.36228 4.027275  52.36228 4.027275  0.000000       0.000000 
1 1 1 6  0  22 o 167.4034 2.616853  280.5347       8.756610  280.5347       8.756610  280.5347       8.756610  167.4034 2.616853  167.4034 2.616853  0.000000       0.000000 
1 1 1 6  0  23 o 14.33550 8.798586  1.841796       4.749896  1.841796       4.749896  1.841796       4.749896  14.33550 8.798586  14.33550 8.798586  0.000000       0.000000 
1 1 1 6  0  24 o 362.5544 4.341724  1316.464       31.47210  1316.464       31.47210  1316.464       31.47210  362.5544 4.341724  362.5544 4.341724  0.000000       0.000000 
1 1 1 6  0  25 o 155.6240 2.961119  242.6001       9.208981  242.6001       9.208981  242.6001       9.208981  155.6240 2.961119  155.6240 2.961119  0.000000       0.000000 
1 1 1 6  0  26 o 343.8116 4.202417  1184.210       28.88712  1184.210       28.88712  1184.210       28.88712  343.8116 4.202417  343.8116 4.202417  0.000000       0.000000 
1 1 1 6  0  27 o 188.4082 3.509917  355.6605       13.21570  355.6605       13.21570  355.6605       13.21570  188.4082 3.509917  188.4082 3.509917  0.000000       0.000000 
1 1 1 6  0  28 o 60.87495 7.090005  38.71003       8.433488  38.71003       8.433488  38.71003       8.433488  60.87495 7.090005  60.87495 7.090005  0.000000       0.000000 
1 1 1 6  0  29 o 42.66784 12.32265  22.42468       9.112044  22.42468       9.112044  22.42468       9.112044  42.66784 12.32265  42.66784 12.32265  0.000000       0.000000 
1 1 1 6  0  30 o 175.9331 3.722867  310.3911       13.08645  310.3911       13.08645  310.3911       13.08645  175.9331 3.722867  175.9331 3.722867  0.000000       0.000000 
1 1 1 6  0  31 o 23.21224 14.31717  5.008393       12.69870  5.008393       12.69870  5.008393       12.69870  23.21224 14.31717  23.21224 14.31717  0.000000       0.000000 
1 1 1 6  0  32 o 92.60384 7.873043  88.37390       14.37893  88.37390       14.37893  88.37390       14.37893  92.60384 7.873043  92.60384 7.873043  0.000000       0.000000 
1 1 1 6  0  33 o 161.9511 5.269559  264.4755       17.02854  264.4755       17.02854  264.4755       17.02854  161.9511 5.269559  161.9511 5.269559  0.000000       0.000000 
1 1 1 6  0  34 o 21.76067 14.50646  -2.391104      16.41460  -2.391104      16.41460  -2.391104      16.41460  21.76067 14.50646  21.76067 14.50646  0.000000       0.000000 
1 1 1 6  0  35 o 134.8471 7.147161  185.7952       19.16114  185.7952       19.16114  185.7952       19.16114  134.8471 7.147161  134.8471 7.147161  0.000000       0.000000 
1 1 1 6  0  36 f 106.0130 10.55340  119.4906       21.97231  119.4906       21.97231  119.4906       21.97231  106.0130 10.55340  106.0130 10.55340  0.000000       0.000000 
1 1 1 6  0  37 o 43.07470 22.14571  32.79690       24.07260  32.79690       24.07260  32.79690       24.07260  43.07470 22.14571  43.07470 22.14571  0.000000       0.000000 
1 1 1 6  0  38 o 39.10778 22.24138  28.11163       26.68989  28.11163       26.68989  28.11163       26.68989  39.10778 22.24138  39.10778 22.24138  0.000000       0.000000 
1 1 1 6  1  0  o 40.81853 1.588441  16.73773       1.292489  16.73773       1.292489  16.73773       1.292489  40.81853 1.588441  40.81853 1.588441  0.000000       0.000000 
1 1 1 6  1  1  o 200.8266 1.173034  408.8788       3.263534  503.3597       6.527067  314.3978       6.527067  224.3496 1.454664  177.3036 1.840648  47.04604       2.346067 
1 1 1 6  1  2  o 443.0245 2.228010  1963.355       13.95888  1948.427       27.91775  1978.283       27.91775  441.3397 3.162842  444.7093 3.138877  -3.369598      4.456020 
1 1 1 6  1  3  o 93.90352 0.7179555 88.19618       0.9532103 90.44189       1.906421  85.95049       1.906421  95.09927 1.002332  92.70777 1.028188  2.391495       1.435911 
1 1 1 6  1  4  o 111.3864 0.7822563 124.3697       1.227864  136.4545       2.455728  112.2849       2.455728  116.8111 1.051154  105.9617 1.158782  10.84940       1.564513 
1 1 1 6  1  5  o 542.1790 2.670673  2943.949       20.45363  2779.788       40.90726  3108.112       40.90726  527.0398 3.880852  557.3181 3.670011  -30.27826      5.341347 
1 1 1 6  1  6  o 265.6307 1.416606  706.2966       5.315359  666.8271       10.63072  745.7659       10.63072  258.2013 2.058610  273.0601 1.946590  -14.85873      2.833212 
1 1 1 6  1  7  o 184.2308 1.094370  340.0699       2.843475  369.1024       5.686950  311.0374       5.686950  192.1102 1.480127  176.3514 1.612391  15.75877       2.188740 
1 1 1 6  1  8  o 179.0452 1.199926  320.6826       3.037348  330.0046       6.074697  311.3605       6.074697  181.6485 1.672102  176.4419 1.721443  5.206543       2.399853 
1 1 1 6  1  9  o 75.96632 0.8669071 58.14583       0.9208981 48.14520       1.841796  68.14646       1.841796  69.38404 1.327248  82.54860 1.115583  -13.16456      1.733814 
1 1 1 6  1  10 o 567.4175 2.782437  3222.868       22.31158  3363.928       44.62317  3081.809       44.62317  579.8474 3.847837  554.9875 4.020196  24.85986       5.564875 
1 1 1 6  1  11 o 449.4512 2.660340  2021.678       16.89929  1939.993       33.79858  2103.364       33.79858  440.3640 3.837573  458.5384 3.685468  -18.17444      5.320681 
1 1 1 6  1  12 o 248.8564 1.576714  619.9260       5.541545  657.0688       11.08309  582.7831       11.08309  256.3192 2.161971  241.3937 2.295646  14.92543       3.153428 
1 1 1 6  1  13 o 332.8252 1.760996  1107.921       8.288082  1124.271       16.57616  1091.571       16.57616  335.2815 2.471978  330.3690 2.508735  4.912506       3.521992 
1 1 1 6  1  14 o 386.5499 1.980538  1494.666       10.82459  1459.123       21.64918  1530.210       21.64918  381.9524 2.834016  391.1474 2.767395  -9.195007      3.961076 
1 1 1 6  1  15 o 398.1535 2.022834  1585.576       11.39006  1585.464       22.78011  1585.690       22.78011  398.1393 2.860822  398.1677 2.860618  -0.2841187E-01 4.045669 
1 1 1 6  1  16 o 405.7515 2.137005  1646.792       12.26249  1640.750       24.52497  1652.834       24.52497  405.0069 3.027723  406.4961 3.016630  -1.489227      4.274010 
1 1 1 6  1  17 o 365.2594 1.942307  1334.527       10.03294  1326.546       20.06589  1342.508       20.06589  364.1668 2.755040  366.3519 2.738608  -2.185059      3.884613 
1 1 1 6  1  18 o 305.2195 1.718012  931.8035       7.415653  936.4080       14.83131  927.1990       14.83131  305.9738 2.423624  304.4652 2.435632  1.508606       3.436023 
1 1 1 6  1  19 o 310.6690 1.886802  965.6182       8.288082  943.5490       16.57616  987.6874       16.57616  307.1171 2.698672  314.2209 2.637661  -7.103760      3.773604 
1 1 1 6  1  20 o 298.2194 1.797026  889.8300       7.577214  911.3984       15.15443  868.2615       15.15443  301.8356 2.510378  294.6032 2.572006  7.232391       3.594053 
1 1 1 6  1  21 o 207.7937 1.383896  432.7252       4.055182  395.0491       8.110365  470.4012       8.110365  198.7280 2.040570  216.8594 1.869959  -18.13145      2.767792 
1 1 1 6  1  22 o 75.42969 1.766643  57.46728       1.857952  68.53421       3.715904  46.40034       3.715904  82.76561 2.244836  68.09376 2.728521  14.67185       3.533287 
1 1 1 6  1  23 o 297.4218 1.867569  885.5001       7.851869  915.8251       15.70374  855.1750       15.70374  302.5197 2.595489  292.3238 2.686017  10.19595       3.735138 
1 1 1 6  1  24 o 32.29163 4.046694  10.80844       1.777172  8.174990       3.554343  13.44188       3.554343  27.97016 6.476294  36.61311 4.853922  -8.642954      8.093389 
1 1 1 6  1  25 o 115.7364 1.664197  134.3703       2.714226  147.4083       5.428452  121.3324       5.428452  121.3690 2.236342  110.1038 2.465153  11.26523       3.328393 
1 1 1 6  1  26 o 175.0783 1.611842  306.7883       3.990559  311.3605       7.981117  302.2161       7.981117  176.3841 2.262426  173.7726 2.296426  2.611496       3.223685 
1 1 1 6  1  27 o 34.86703 5.448812  12.74717       2.617289  13.63575       5.234579  11.85858       5.234579  36.11595 7.497414  33.61810 7.908666  2.497845       10.89762 
1 1 1 6  1  28 o 160.2682 1.725008  257.1406       3.909778  256.4297       7.819556  257.8515       7.819556  160.0464 2.442903  160.4899 2.436152  -0.4435577     3.450016 
1 1 1 6  1  29 o 95.34388 2.531346  91.21737       3.408938  96.45196       6.817877  85.98280       6.817877  98.08899 3.475353  92.59877 3.681408  5.490219       5.062691 
1 1 1 6  1  30 o 43.10152 6.375607  19.61351       3.764373  17.48091       7.528745  21.74612       7.528745  40.63899 9.435991  45.56405 8.576451  -4.925064      12.75121 
1 1 1 6  1  31 o 97.11308 3.218139  96.08037       4.329836  118.1335       8.659673  74.02729       8.659673  108.4674 3.991832  85.75874 5.048857  22.70867       6.436279 
1 1 1 6  1  32 o 49.82458 7.327158  26.44755       5.089174  19.16114       10.17835  33.73395       10.17835  42.24135 11.66883  57.40781 8.864949  -15.16646      14.65432 
1 1 1 6  1  33 o 51.81838 7.279210  29.11331       5.202266  18.77340       10.40453  39.45321       10.40453  41.64357 11.89653  61.99320 8.391674  -20.34963      14.55842 
1 1 1 6  1  34 o 61.22345 6.964329  40.08331       5.767730  31.37516       11.53546  48.79144       11.53546  53.66786 11.12135  68.77904 8.385884  -15.11118      13.92866 
1 1 1 6  1  35 o 75.62335 5.963892  60.01994       6.252413  73.18716       12.50483  46.85271       12.50483  84.32915 7.414298  66.91756 9.343458  17.41159       11.92778 
1 1 1 6  1  36 o 98.36967 5.272517  100.1517       7.334872  100.4587       14.66974  99.84474       14.66974  98.52570 7.444629  98.21365 7.468283  0.3120575      10.54503 
1 1 1 6  1  37 o 67.33150 12.93897  52.24885       16.80235  52.24885       16.80235  ?              ?         67.33150 12.93897  ?        ?         ?              ?        
1 1 1 6  1  38 o 69.56125 13.46369  57.25724       18.06253  57.25724       18.06253  ?              ?         69.56125 13.46369  ?        ?         ?              ?        
1 1 1 6  1  39 o 25.51055 12.42407  -26.46370      20.35670  -26.46370      20.35670  ?              ?         25.51055 12.42407  ?        ?         ?              ?        
1 1 1 6  2  0  o 710.3440 7.935350  5052.823       112.7050  5052.823       112.7050  5052.823       112.7050  710.3440 7.935350  710.3440 7.935350  0.000000       0.000000 
1 1 1 6  2  1  o 216.0244 1.221857  468.1232       3.715904  519.4835       7.431809  416.7629       7.431809  227.9120 1.630412  204.1368 1.820301  23.77521       2.443715 
1 1 1 6  2  2  o 320.2010 1.672317  1026.543       7.561058  960.6098       15.12212  1092.476       15.12212  309.9054 2.439795  330.4966 2.287787  -20.59116      3.344633 
1 1 1 6  2  3  o 54.13865 0.8036777 29.35565       0.6139321 31.63366       1.227864  27.07763       1.227864  56.24252 1.091580  52.03478 1.179850  4.207737       1.607355 
1 1 1 6  2  4  o 533.9549 2.646621  2852.910       19.98511  2837.206       39.97021  2868.614       39.97021  532.4844 3.753181  535.4254 3.732566  -2.941040      5.293242 
1 1 1 6  2  5  o 28.04277 1.141319  7.868024       0.4523710 8.174990       0.9047420 7.561058       0.9047420 28.59009 1.582265  27.49545 1.645258  1.094635       2.282638 
1 1 1 6  2  6  o 219.1658 1.236393  480.6766       3.828998  458.1226       7.657995  503.2304       7.657995  214.0204 1.789081  224.3112 1.707003  -10.29080      2.472786 
1 1 1 6  2  7  o 202.3858 1.181561  410.0743       3.376626  436.3119       6.753253  383.8368       6.753253  208.8679 1.616633  195.9038 1.723615  12.96410       2.363123 
1 1 1 6  2  8  o 444.2332 2.489381  1974.583       15.63911  1985.909       31.27822  1963.258       31.27822  445.5079 3.510401  442.9585 3.530604  2.549408       4.978763 
1 1 1 6  2  9  o 74.41747 0.7545431 55.49623       0.7916492 60.52078       1.583298  50.47168       1.583298  77.79339 1.017631  71.04156 1.114347  6.751831       1.509086 
1 1 1 6  2  10 o 409.8917 2.115702  1680.752       12.26249  1648.472       24.52497  1713.032       24.52497  405.9541 3.020658  413.8293 2.963175  -7.875214      4.231404 
1 1 1 6  2  11 o 67.64449 1.061965  46.19031       1.001679  37.32061       2.003357  55.06001       2.003357  61.08838 1.639721  74.20061 1.349960  -13.11223      2.123929 
1 1 1 6  2  12 o 230.3978 1.503512  531.1482       4.895300  554.7038       9.790600  507.5926       9.790600  235.5097 2.078598  225.2858 2.172929  10.22388       3.007023 
1 1 1 6  2  13 o 701.5319 3.408411  4923.751       33.81473  4959.020       67.62946  4888.482       67.62946  704.0455 4.802918  699.0181 4.837461  5.027405       6.816822 
1 1 1 6  2  14 o 430.3587 2.185312  1852.815       13.29648  1802.052       26.59295  1903.577       26.59295  424.4610 3.132556  436.2564 3.047858  -11.79541      4.370623 
1 1 1 6  2  15 o 421.9394 2.147722  1781.098       12.81179  1730.190       25.62359  1832.006       25.62359  415.9068 3.080449  427.9720 2.993606  -12.06522      4.295444 
1 1 1 6  2  16 o 251.3704 1.445759  632.1077       5.137642  651.9958       10.27528  612.2195       10.27528  255.3264 2.012186  247.4145 2.076533  7.911896       2.891519 
1 1 1 6  2  17 o 69.26021 1.253903  47.98363       1.227864  49.24381       2.455728  46.72346       2.455728  70.16994 1.749843  68.35046 1.796424  1.819481       2.507806 
1 1 1 6  2  18 o 156.7233 1.247603  245.7990       2.762694  233.7466       5.525389  257.8515       5.525389  152.8781 1.807122  160.5684 1.720572  -7.690277      2.495207 
1 1 1 6  2  19 o 164.1566 1.280596  269.5323       2.972723  265.8003       5.945447  273.2644       5.945447  163.0199 1.823534  165.2934 1.798453  -2.273483      2.561193 
1 1 1 6  2  20 o 93.88211 1.390376  88.29312       1.841796  95.15947       3.683592  81.42678       3.683592  97.53900 1.888266  90.22521 2.041332  7.313789       2.780753 
1 1 1 6  2  21 o 49.50995 2.429519  24.73500       1.680235  20.29207       3.360470  29.17793       3.360470  45.02304 3.731945  53.99686 3.111728  -8.973812      4.859039 
1 1 1 6  2  22 o 137.8506 1.351150  190.1250       2.633445  194.9073       5.266891  185.3428       5.266891  139.5852 1.886622  136.1161 1.934705  3.469131       2.702300 
1 1 1 6  2  23 o 155.5342 1.425131  242.0346       3.134285  237.4948       6.268569  246.5745       6.268569  154.0748 2.034262  156.9936 1.996441  -2.918884      2.850263 
1 1 1 6  2  24 o 65.90865 2.511851  44.49392       2.261855  57.64499       4.523710  31.34285       4.523710  75.88539 2.980620  55.93190 4.043945  19.95349       5.023702 
1 1 1 6  2  25 o 78.67168 2.028466  62.16870       2.245699  55.06001       4.491398  69.27738       4.491398  74.15373 3.028437  83.18963 2.699494  -9.035896      4.056931 
1 1 1 6  2  26 o 147.4499 1.596077  217.5905       3.328158  219.2384       6.656316  215.9425       6.656316  148.0087 2.248623  146.8911 2.265731  1.117615       3.192153 
1 1 1 6  2  27 o 146.8868 1.758018  215.9748       3.651280  211.3219       7.302560  220.6278       7.302560  145.3029 2.512875  148.4706 2.459261  -3.167709      3.516035 
1 1 1 6  2  28 o 124.1195 2.005617  154.7109       3.505875  138.4901       7.011751  170.9316       7.011751  117.5851 2.981564  130.6538 2.683332  -13.06865      4.011233 
1 1 1 6  2  29 o 147.5694 2.106733  218.2367       4.394461  210.3202       8.788922  226.1532       8.788922  144.8871 3.033024  150.2517 2.924733  -5.364594      4.213466 
1 1 1 6  2  30 o 90.29372 3.289838  81.91146       4.200588  80.68359       8.401175  83.13932       8.401175  89.61378 4.687435  90.97364 4.617368  -1.359856      6.579676 
1 1 1 6  2  31 f 36.64488 6.856093  13.84578       3.974402  22.45699       7.948804  5.234579       7.948804  46.17340 8.926125  27.11637 10.40905  19.05703       13.71219 
1 1 1 6  2  32 o 103.1546 3.284657  107.2442       4.782208  114.9992       9.564416  99.48930       9.564416  106.9135 4.472969  99.39573 4.811281  7.517769       6.569313 
1 1 1 6  2  33 o 87.81156 4.289584  78.59946       5.283047  67.14478       10.56609  90.05414       10.56609  81.28925 6.499073  94.33387 5.600372  -13.04462      8.579167 
1 1 1 6  2  34 o 66.10330 6.701368  47.24046       5.816198  31.79522       11.63240  62.68569       11.63240  54.00671 11.14968  78.19989 7.437604  -24.19318      13.40274 
1 1 1 6  2  35 o 71.29964 6.601515  53.20206       6.656316  53.63828       13.31263  52.76585       13.31263  71.60554 9.295812  70.99374 9.375921  0.6118011      13.20303 
1 1 1 6  2  36 o 64.63966 12.24195  46.85271       15.25136  46.85271       15.25136  ?              ?         64.63966 12.24195  ?        ?         ?              ?        
1 1 1 6  2  37 o 52.71095 14.90574  33.73395       16.41460  33.73395       16.41460  ?              ?         52.71095 14.90574  ?        ?         ?              ?        
1 1 1 6  2  38 o 36.83959 15.41872  10.08141       19.06421  10.08141       19.06421  ?              ?         36.83959 15.41872  ?        ?         ?              ?        
1 1 1 6  2  39 o 94.35262 11.86632  101.7835       22.39237  101.7835       22.39237  ?              ?         94.35262 11.86632  ?        ?         ?              ?        
1 1 1 6  3  0  o 304.7501 3.186941  929.2023       19.41964  929.2023       19.41964  929.2023       19.41964  304.7501 3.186941  304.7501 3.186941  0.000000       0.000000 
1 1 1 6  3  1  o 410.0889 2.092215  1682.335       12.13324  1662.528       24.26647  1702.143       24.26647  407.6738 2.976212  412.5039 2.941363  -4.830048      4.184430 
1 1 1 6  3  2  o 94.46561 0.7714020 90.92657       1.001679  115.4515       2.003357  66.40160       2.003357  107.4465 0.9322580 81.48472 1.229284  25.96179       1.542804 
1 1 1 6  3  3  o 89.71324 0.7271683 80.58666       0.9208981 86.20898       1.841796  74.96433       1.841796  92.84674 0.9918475 86.57974 1.063642  6.266998       1.454337 
1 1 1 6  3  4  o 49.68209 0.8377094 24.88040       0.5816199 29.27486       1.163240  20.48594       1.163240  54.10467 1.074990  45.25951 1.285078  8.845161       1.675419 
1 1 1 6  3  5  o 143.3525 0.9006621 205.5380       1.825640  201.3697       3.651280  209.7063       3.651280  141.8987 1.286580  144.8064 1.260746  -2.907700      1.801324 
1 1 1 6  3  6  o 77.49509 0.7393611 60.18150       0.8078053 54.73689       1.615611  65.62611       1.615611  73.98222 1.091891  81.00797 0.9971925 -7.025749      1.478722 
1 1 1 6  3  7  o 409.8815 2.461571  1681.204       14.26584  1642.107       28.53168  1720.302       28.53168  405.1121 3.521456  414.6509 3.440447  -9.538788      4.923141 
1 1 1 6  3  8  o 278.4359 1.522619  775.5739       5.993915  754.4578       11.98783  796.6900       11.98783  274.6440 2.182431  282.2278 2.123786  -7.583832      3.045238 
1 1 1 6  3  9  o 166.8023 1.040892  279.4522       2.439572  315.9811       4.879144  242.9232       4.879144  177.7521 1.372458  155.8526 1.565308  21.89954       2.081785 
1 1 1 6  3  10 f 465.3575 2.345364  2166.857       15.42908  2096.513       30.85816  2237.201       30.85816  457.7995 3.370270  472.9156 3.262545  -15.11606      4.690727 
1 1 1 6  3  11 o 52.92832 1.371535  29.08099       0.9693664 18.15946       1.938733  40.00252       1.938733  42.61104 2.274919  63.24560 1.532702  -20.63456      2.743069 
1 1 1 6  3  12 o 528.3533 2.776727  2792.810       20.74444  2734.583       41.48888  2851.036       41.48888  522.8431 3.967623  533.8635 3.885720  -11.02039      5.553454 
1 1 1 6  3  13 o 315.9725 1.890932  998.5283       8.449644  995.2486       16.89929  1001.808       16.89929  315.4536 2.678570  316.4915 2.669785  -1.037964      3.781863 
1 1 1 6  3  14 o 271.1307 1.550625  735.2159       5.945447  727.8972       11.89089  742.5346       11.89089  269.7811 2.203804  272.4804 2.181973  -2.699341      3.101251 
1 1 1 6  3  15 o 400.7022 2.078431  1605.998       11.77780  1617.291       23.55560  1594.705       23.55560  402.1114 2.928990  399.2930 2.949664  2.818329       4.156862 
1 1 1 6  3  16 o 285.4356 1.572922  814.8656       6.349350  812.8137       12.69870  816.9174       12.69870  285.0762 2.227247  285.7950 2.221645  -0.7188110     3.145844 
1 1 1 6  3  17 o 188.0854 1.287738  353.8187       3.425095  358.2132       6.850189  349.4243       6.850189  189.2536 1.809791  186.9172 1.832413  2.336411       2.575477 
1 1 1 6  3  18 o 324.3014 1.931793  1052.522       8.853546  1098.195       17.70709  1006.849       17.70709  331.3432 2.672017  317.2596 2.790632  14.08359       3.863587 
1 1 1 6  3  19 o 367.0670 2.172498  1348.130       11.27696  1365.676       22.55393  1330.585       22.55393  369.4569 3.052308  364.6770 3.092315  4.779938       4.344997 
1 1 1 6  3  20 o 230.2737 1.553680  530.6150       5.056861  510.2744       10.11372  550.9556       10.11372  225.8571 2.238966  234.6903 2.154696  -8.833206      3.107359 
1 1 1 6  3  21 o 199.3000 1.478894  397.3433       4.168275  395.6631       8.336551  399.0235       8.336551  198.8784 2.095891  199.7215 2.087044  -0.8430634     2.957788 
1 1 1 6  3  22 o 53.35014 2.142611  28.49937       1.615611  27.36844       3.231221  29.63030       3.231221  52.29023 3.089699  54.41005 2.969324  -2.119820      4.285222 
1 1 1 6  3  23 o 381.7400 2.262571  1458.961       12.21402  1440.414       24.42803  1477.508       24.42803  379.3107 3.220056  384.1693 3.179332  -4.858612      4.525143 
1 1 1 6  3  24 o 159.6977 1.452827  255.2342       3.279690  264.0554       6.559380  246.4129       6.559380  162.4595 2.018773  156.9358 2.089828  5.523712       2.905655 
1 1 1 6  3  25 o 55.32765 3.015174  30.69660       2.358792  30.01805       4.717583  31.37516       4.717583  54.71444 4.311096  55.94086 4.216581  -1.226429      6.030348 
1 1 1 6  3  26 o 62.69894 2.939190  39.79250       2.568821  32.08603       5.137642  47.49895       5.137642  56.55333 4.542299  68.84455 3.731335  -12.29123      5.878379 
1 1 1 6  3  27 o 27.13718 5.335057  4.620647       2.924255  15.73605       5.848510  -6.494755      5.848510  38.81725 7.807883  15.45711 7.272435  23.36014       10.67011 
1 1 1 6  3  28 o 93.25563 2.502467  88.09925       3.247378  106.1456       6.494755  70.05288       6.494755  102.9314 3.154896  83.57989 3.885358  19.35149       5.004935 
1 1 1 6  3  29 o 95.98215 2.479786  92.46142       3.360470  98.58456       6.720941  86.33824       6.720941  99.17188 3.388531  92.79240 3.621493  6.379478       4.959572 
1 1 1 6  3  30 o 163.0510 2.025449  266.3819       4.669115  273.7491       9.338230  259.0147       9.338230  165.3101 2.824458  160.7918 2.903826  4.518326       4.050897 
1 1 1 6  3  31 o 170.8149 2.001800  292.6033       4.830676  277.2065       9.661352  308.0000       9.661352  166.3080 2.904656  175.3218 2.755320  -9.013718      4.003601 
1 1 1 6  3  32 o 155.4159 2.392338  242.6163       5.250735  227.8011       10.50147  257.4314       10.50147  150.6496 3.485396  160.1822 3.277977  -9.532593      4.784675 
1 1 1 6  3  33 o 22.62565 7.125078  -3.215065      4.636803  -1.098615      9.273605  -5.331515      9.273605  23.80162 10.37484  21.44968 9.768809  2.351942       14.25016 
1 1 1 6  3  34 o 99.83891 4.228690  101.4280       5.961604  107.7612       11.92321  95.09484       11.92321  103.0106 5.787368  96.66721 6.167142  6.343407       8.457380 
1 1 1 6  3  35 o 88.71652 5.315602  81.91147       6.559380  98.45531       13.11876  65.36761       13.11876  98.04052 6.690477  79.39252 8.261961  18.64800       10.63120 
1 1 1 6  3  36 o 48.98991 14.58932  28.04700       15.34830  28.04700       15.34830  ?              ?         48.98991 14.58932  ?        ?         ?              ?        
1 1 1 6  3  37 o 90.05756 9.938625  87.50146       17.90097  87.50146       17.90097  ?              ?         90.05756 9.938625  ?        ?         ?              ?        
1 1 1 6  3  38 o 38.01026 15.41642  13.18338       18.32102  13.18338       18.32102  ?              ?         38.01026 15.41642  ?        ?         ?              ?        
1 1 1 6  3  39 o 51.69842 16.98263  36.12506       20.29207  36.12506       20.29207  ?              ?         51.69842 16.98263  ?        ?         ?              ?        
1 1 1 6  4  0  o 254.8549 2.809091  649.8633       14.31431  649.8633       14.31431  649.8633       14.31431  254.8549 2.809091  254.8549 2.809091  0.000000       0.000000 
1 1 1 6  4  1  o 461.0978 2.314480  2127.420       15.08980  2080.939       30.17961  2173.901       30.17961  456.0575 3.308750  466.1381 3.237196  -10.08057      4.628959 
1 1 1 6  4  2  o 313.9068 1.668885  986.4595       7.399497  929.7194       14.79899  1043.200       14.79899  304.8690 2.427107  322.9446 2.291259  -18.07553      3.337771 
1 1 1 6  4  3  o 389.7383 2.007922  1519.611       11.06693  1509.207       22.13387  1530.016       22.13387  388.4035 2.849339  391.0731 2.829889  -2.669617      4.015844 
1 1 1 6  4  4  f 345.9482 1.806346  1197.216       8.837390  1192.062       17.67478  1202.370       17.67478  345.2033 2.560054  346.6931 2.549053  -1.489746      3.612693 
1 1 1 6  4  5  o 479.2888 2.430361  2303.990       16.41460  2528.237       32.82921  2079.743       32.82921  502.6825 3.265402  455.8951 3.600523  46.78738       4.860722 
1 1 1 6  4  6  o 132.3928 0.9164517 175.5200       1.712547  188.1540       3.425095  162.8859       3.425095  137.1642 1.248538  127.6214 1.341897  9.542870       1.832903 
1 1 1 6  4  7  o 259.8731 1.454803  676.7470       5.331515  618.0681       10.66303  735.4260       10.66303  248.5832 2.144761  271.1631 1.966166  -22.57983      2.909606 
1 1 1 6  4  8  o 220.0261 1.266953  484.1985       3.942090  489.9501       7.884180  478.4470       7.884180  221.3331 1.781067  218.7191 1.802353  2.614029       2.533905 
1 1 1 6  4  9  o 425.6498 2.195213  1819.630       13.13492  1590.052       26.26983  2049.208       26.26983  398.6818 3.294586  452.6178 2.901989  -53.93597      4.390426 
1 1 1 6  4  10 o 472.4970 2.778236  2233.582       18.56337  2205.115       37.12674  2262.049       37.12674  469.4846 3.953989  475.5094 3.903891  -6.024872      5.556473 
1 1 1 6  4  11 o 833.9513 4.692240  6962.717       55.33467  6855.585       110.6693  7069.848       110.6693  827.5282 6.686741  840.3745 6.584525  -12.84625      9.384480 
1 1 1 6  4  12 o 464.2068 2.589092  2155.531       16.99622  2130.797       33.99245  2180.267       33.99245  461.5425 3.682483  466.8710 3.640454  -5.328461      5.178184 
1 1 1 6  4  13 o 314.2616 1.832684  987.9298       8.142678  1015.476       16.28536  960.3836       16.28536  318.6443 2.555413  309.8790 2.627697  8.765320       3.665369 
1 1 1 6  4  14 o 509.8398 2.574822  2600.326       18.56337  2560.032       37.12674  2640.619       37.12674  505.8882 3.669460  513.7914 3.613017  -7.903168      5.149643 
1 1 1 6  4  15 o 575.3897 2.880893  3312.229       23.44251  3312.002       46.88502  3312.454       46.88502  575.3701 4.074337  575.4094 4.074059  -0.3930664E-01 5.761786 
1 1 1 6  4  16 o 753.6575 3.700658  5685.899       39.43706  5797.942       78.87411  5573.857       78.87411  761.0908 5.181650  746.2242 5.284881  14.86652       7.401315 
1 1 1 6  4  17 o 167.0968 1.212417  279.5976       2.859631  299.4696       5.719262  259.7256       5.719262  173.0431 1.652554  161.1506 1.774509  11.89252       2.424833 
1 1 1 6  4  18 o 164.5320 1.291803  270.7925       3.005036  277.8850       6.010072  263.7000       6.010072  166.6873 1.802798  162.3766 1.850658  4.310730       2.583606 
1 1 1 6  4  19 o 173.0203 1.247963  299.4211       3.053504  296.5292       6.107008  302.3131       6.107008  172.1846 1.773390  173.8560 1.756341  -1.671432      2.495926 
1 1 1 6  4  20 o 88.20197 1.400368  77.87244       1.744860  82.07302       3.489719  73.67184       3.489719  90.58321 1.926251  85.82074 2.033144  4.762466       2.800735 
1 1 1 6  4  21 o 124.7706 1.365574  155.8256       2.407260  147.9253       4.814519  163.7260       4.814519  121.6047 1.979578  127.9366 1.881604  -6.331894      2.731147 
1 1 1 6  4  22 o 152.6428 1.385408  233.1811       2.988880  242.5032       5.977760  223.8590       5.977760  155.6964 1.919685  149.5893 1.998058  6.107117       2.770817 
1 1 1 6  4  23 o 347.5018 2.117352  1208.913       10.40453  1189.380       20.80906  1228.446       20.80906  344.6913 3.018507  350.3123 2.970074  -5.620911      4.234705 
1 1 1 6  4  24 o 107.3553 1.629456  115.3869       2.471884  120.7507       4.943769  110.0231       4.943769  109.8534 2.250165  104.8571 2.357383  4.996338       3.258911 
1 1 1 6  4  25 o 21.45784 5.670349  3.247377       2.374948  1.357113       4.749896  5.137642       4.749896  19.17799 7.824994  23.73768 8.208588  -4.559690      11.34070 
1 1 1 6  4  26 o 99.62768 2.086974  99.39238       2.940411  98.90769       5.880823  99.87705       5.880823  99.38443 2.958624  99.87093 2.944212  -0.4864960     4.173947 
1 1 1 6  4  27 o 242.4670 1.717136  588.9224       5.880823  555.2531       11.76165  622.5917       11.76165  235.5239 2.496911  249.4101 2.357893  -13.88614      3.434272 
1 1 1 6  4  28 o 32.76893 6.361351  10.29144       3.522031  19.19345       7.044063  1.389425       7.044063  42.79071 8.533143  22.74715 9.436768  20.04356       12.72270 
1 1 1 6  4  29 o 29.17522 7.219265  7.754931       3.683592  8.239614       7.367185  7.270248       7.367185  29.69704 10.22744  28.65339 10.19169  1.043650       14.43853 
1 1 1 6  4  30 o 59.70477 4.846263  36.04427       4.087495  37.96685       8.174990  34.12170       8.174990  61.31484 6.666404  58.09470 7.035918  3.220142       9.692527 
1 1 1 6  4  31 o 64.84683 5.126750  42.65212       4.701427  42.23206       9.402855  43.07218       9.402855  64.52295 7.286442  65.17072 7.214017  -0.6477737     10.25350 
1 1 1 6  4  32 o 69.71707 4.897722  49.63156       4.782208  41.81200       9.564416  57.45111       9.564416  64.10901 7.459494  75.32514 6.348753  -11.21613      9.795444 
1 1 1 6  4  33 o 65.78108 5.368619  44.51007       4.943769  37.38523       9.887537  51.63492       9.887537  60.36551 8.189725  71.19665 6.943822  -10.83114      10.73724 
1 1 1 6  4  34 o 35.47480 8.111327  8.320396       5.880823  -8.918171      11.76165  25.55896       11.76165  22.98244 10.66714  47.96716 12.22238  -24.98472      16.22265 
1 1 1 6  4  35 o 88.93179 5.044506  81.94377       6.268569  96.09652       12.53714  67.79103       12.53714  96.88887 6.469855  80.97472 7.741392  15.91415       10.08901 
1 1 1 6  4  36 o 99.13441 5.088731  101.7350       7.124843  107.5674       14.24969  95.90264       14.24969  102.0760 6.979936  96.19278 7.406838  5.883270       10.17746 
1 1 1 6  4  37 o 35.20663 14.04401  10.63072       14.86362  10.63072       14.86362  ?              ?         35.20663 14.04401  ?        ?         ?              ?        
1 1 1 6  4  38 o 42.75584 16.25322  21.19681       19.22577  21.19681       19.22577  ?              ?         42.75584 16.25322  ?        ?         ?              ?        
1 1 1 6  4  39 o 32.00524 14.67208  -3.812841      21.42300  -3.812841      21.42300  ?              ?         32.00524 14.67208  ?        ?         ?              ?        
1 1 1 6  5  0  o 396.7136 4.065299  1574.994       32.24759  1574.994       32.24759  1574.994       32.24759  396.7136 4.065299  396.7136 4.065299  0.000000       0.000000 
1 1 1 6  5  1  o 160.1688 0.9846187 256.6236       2.229543  264.2816       4.459085  248.9656       4.459085  162.5594 1.371525  157.7782 1.413087  4.781204       1.969237 
1 1 1 6  5  2  o 239.2235 1.309583  572.7016       4.426773  599.7792       8.853546  545.6240       8.853546  244.8830 1.807710  233.5640 1.895315  11.31895       2.619166 
1 1 1 6  5  3  o 185.7781 1.107776  346.6454       2.891943  391.6563       5.783886  301.6345       5.783886  197.8923 1.461372  173.6640 1.665252  24.22830       2.215553 
1 1 1 6  5  4  o 219.9807 1.246563  484.0370       3.877466  474.3110       7.754931  493.7629       7.754931  217.7700 1.780532  222.1913 1.745103  -4.421280      2.493126 
1 1 1 6  5  5  o 239.2281 1.328797  572.7502       4.491398  601.2657       8.982796  544.2347       8.982796  245.1880 1.831818  233.2681 1.925423  11.91982       2.657595 
1 1 1 6  5  6  o 250.6909 1.401634  632.0915       4.927613  538.0306       9.855226  726.1524       9.855226  231.9306 2.124607  269.4512 1.828759  -37.52066      2.803268 
1 1 1 6  5  7  o 244.6958 1.452620  599.0524       5.024549  619.8453       10.04910  578.2594       10.04910  248.9445 2.018341  240.4471 2.089670  8.497452       2.905240 
1 1 1 6  5  8  o 419.3940 2.318138  1759.626       13.74885  1773.585       27.49769  1745.667       27.49769  421.0582 3.265308  417.7299 3.291325  3.328339       4.636276 
1 1 1 6  5  9  o 324.4524 1.736387  1053.087       7.964961  1023.457       15.92992  1082.718       15.92992  319.8862 2.489935  329.0186 2.420824  -9.132385      3.472775 
1 1 1 6  5  10 o 502.3479 2.952541  2525.086       20.97063  2461.286       41.94125  2588.887       41.94125  495.9977 4.227969  508.6981 4.122411  -12.70041      5.905082 
1 1 1 6  5  11 o 134.6789 1.073725  181.9501       2.035670  161.8519       4.071339  202.0483       4.071339  127.2174 1.600150  142.1405 1.432153  -14.92303      2.147450 
1 1 1 6  5  12 o 350.8202 2.019024  1230.966       10.01679  1241.758       20.03357  1220.174       20.03357  352.3583 2.842784  349.2820 2.867822  3.076324       4.038047 
1 1 1 6  5  13 o 130.7510 1.234695  171.2224       2.278011  158.0714       4.556022  184.3735       4.556022  125.7220 1.811944  135.7801 1.677721  -10.05811      2.469390 
1 1 1 6  5  14 f 650.5096 3.447192  4235.389       31.69828  4383.120       63.39656  4087.656       63.39656  661.8647 4.789239  639.1546 4.959408  22.71014       6.894384 
1 1 1 6  5  15 o 452.5668 2.305505  2049.305       14.75053  2112.734       29.50105  1985.876       29.50105  459.5745 3.209605  445.5591 3.310565  14.01535       4.611010 
1 1 1 6  5  16 o 134.0406 1.162415  180.0275       2.197231  195.6828       4.394461  164.3722       4.394461  139.8803 1.570793  128.2008 1.713897  11.67950       2.324830 
1 1 1 6  5  17 o 394.1977 2.148643  1555.025       11.97168  1614.480       23.94335  1495.571       23.94335  401.7389 2.979964  386.6565 3.096204  15.08234       4.297286 
1 1 1 6  5  18 o 96.20798 1.359132  93.36613       1.825640  110.4755       3.651280  76.25682       3.651280  105.0998 1.737054  87.31615 2.090839  17.78368       2.718265 
1 1 1 6  5  19 o 226.5014 1.563564  513.1826       5.008393  510.9207       10.01679  515.4444       10.01679  226.0021 2.216082  227.0007 2.206334  -0.9985809     3.127128 
1 1 1 6  5  20 o 112.6258 1.310721  127.0193       2.084138  135.5497       4.168275  118.4889       4.168275  116.4128 1.790299  108.8387 1.914887  7.574127       2.621443 
1 1 1 6  5  21 o 158.8033 1.311292  252.5200       2.940411  268.6438       5.880823  236.3961       5.880823  163.8799 1.794247  153.7266 1.912754  10.15332       2.622585 
1 1 1 6  5  22 o 187.2260 1.501067  350.7006       3.974402  348.0349       7.948804  353.3664       7.948804  186.5141 2.130886  187.9380 2.114742  -1.423828      3.002134 
1 1 1 6  5  23 o 78.70542 1.781263  62.57260       1.954889  74.57659       3.909778  50.56861       3.909778  86.33132 2.264403  71.07952 2.750284  15.25180       3.562525 
1 1 1 6  5  24 o 122.0347 1.572782  149.0239       2.714226  150.7042       5.428452  147.3437       5.428452  122.7231 2.211667  121.3463 2.236761  1.376846       3.145563 
1 1 1 6  5  25 o 82.54588 2.186966  68.24340       2.552665  69.53588       5.105330  66.95091       5.105330  83.32877 3.063366  81.76299 3.122030  1.565781       4.373932 
1 1 1 6  5  26 f 127.5595 1.853891  162.8859       3.344314  163.7906       6.688628  161.9811       6.688628  127.9142 2.614499  127.2049 2.629077  0.7092667      3.707782 
1 1 1 6  5  27 o 145.0732 1.806819  210.9665       3.699748  195.8120       7.399497  226.1209       7.399497  139.8501 2.645510  150.2962 2.461638  -10.44606      3.613639 
1 1 1 6  5  28 o 90.36221 2.674120  82.26690       3.392782  93.57616       6.785565  70.95763       6.785565  96.61995 3.511472  84.10446 4.034010  12.51549       5.348240 
1 1 1 6  5  29 o 170.7312 1.914948  292.0540       4.620646  304.1872       9.241293  279.9207       9.241293  174.2845 2.651208  167.1779 2.763910  7.106628       3.829896 
1 1 1 6  5  30 o 181.1103 1.912124  329.3746       4.879144  296.5615       9.758288  362.1876       9.758288  172.0514 2.835864  190.1691 2.565687  -18.11772      3.824248 
1 1 1 6  5  31 o 70.77798 4.026367  50.60094       4.022871  47.11121       8.045741  54.09064       8.045741  68.31273 5.888903  73.24324 5.492480  -4.930511      8.052733 
1 1 1 6  5  32 o 117.8271 2.639068  140.1865       4.362149  119.8137       8.724298  160.5594       8.724298  109.1818 3.995306  126.4723 3.449094  -17.29047      5.278136 
1 1 1 6  5  33 o 83.21431 4.215101  70.21444       4.959925  69.05120       9.919850  71.37768       9.919850  82.51537 6.010910  83.91325 5.910777  -1.397881      8.430202 
1 1 1 6  5  34 o 57.25242 7.295720  35.05875       5.767730  32.21527       11.53546  37.90223       11.53546  54.29960 11.00598  60.20524 9.580114  -5.905640      14.59144 
1 1 1 6  5  35 o 36.20628 13.19155  12.86026       12.40789  12.86026       12.40789  ?              ?         36.20628 13.19155  ?        ?         ?              ?        
1 1 1 6  5  36 o 90.89194 5.765728  86.67751       7.367185  76.25682       14.73437  97.09821       14.73437  85.15948 8.651045  96.62440 7.624559  -11.46492      11.53146 
1 1 1 6  5  37 o 103.9062 8.054249  113.8682       16.73773  113.8682       16.73773  ?              ?         103.9062 8.054249  ?        ?         ?              ?        
1 1 1 6  5  38 o 55.15859 16.10773  39.48552       18.87033  39.48552       18.87033  ?              ?         55.15859 16.10773  ?        ?         ?              ?        
1 1 1 6  5  39 o 46.61071 17.13314  29.50105       20.97063  29.50105       20.97063  ?              ?         46.61071 17.13314  ?        ?         ?              ?        
1 1 1 6  6  0  o 32.20592 2.539228  10.56609       1.615611  10.56609       1.615611  10.56609       1.615611  32.20592 2.539228  32.20592 2.539228  0.000000       0.000000 
1 1 1 6  6  1  o 367.0537 1.883851  1348.163       9.774444  1301.051       19.54889  1395.274       19.54889  360.6362 2.710334  373.4712 2.617188  -12.83499      3.767703 
1 1 1 6  6  2  o 218.2334 1.269513  478.3177       3.893622  539.8401       7.787243  416.7953       7.787243  232.3290 1.675909  204.1378 1.907349  28.19113       2.539026 
1 1 1 6  6  3  o 313.9363 1.663787  986.1203       7.383341  951.4655       14.76668  1020.775       14.76668  308.4168 2.393949  319.4557 2.311225  -11.03885      3.327575 
1 1 1 6  6  4  o 205.1986 1.181252  421.3513       3.425095  441.1263       6.850189  401.5762       6.850189  210.0171 1.630865  200.3801 1.709299  9.637039       2.362504 
1 1 1 6  6  5  o 606.7471 3.011123  3689.473       25.78515  3960.282       51.57030  3418.664       51.57030  629.0635 4.098974  584.4306 4.412012  44.63287       6.022245 
1 1 1 6  6  6  o 269.6014 1.534024  727.0248       5.848510  718.2036       11.69702  735.8461       11.69702  267.9654 2.182562  271.2374 2.156233  -3.271942      3.068048 
1 1 1 6  6  7  o 332.2728 1.879297  1105.142       8.821234  1164.823       17.64247  1045.462       17.64247  341.2535 2.584951  323.2922 2.728564  17.96133       3.758594 
1 1 1 6  6  8  o 238.4868 1.447614  569.0827       4.879144  545.1394       9.758288  593.0261       9.758288  233.4670 2.089865  243.5067 2.003700  -10.03969      2.895229 
1 1 1 6  6  9  o 434.1468 2.741190  1886.468       16.81851  1805.122       33.63702  1967.814       33.63702  424.7783 3.959361  443.5153 3.792092  -18.73700      5.482381 
1 1 1 6  6  10 o 265.2516 2.047110  706.0059       7.641840  625.8230       15.28368  786.1885       15.28368  250.1372 3.055059  280.3661 2.725664  -30.22893      4.094220 
1 1 1 6  6  11 f 43.26412 1.954673  18.72493       1.195552  18.15946       2.391104  19.29039       2.391104  42.61061 2.805761  43.91762 2.722260  -1.307007      3.909347 
1 1 1 6  6  12 o 381.5300 2.274587  1456.780       12.26249  1525.944       24.52497  1387.616       24.52497  390.5941 3.139445  372.4660 3.292243  18.12811       4.549173 
1 1 1 6  6  13 o 389.4210 2.303406  1517.091       12.68254  1479.802       25.36509  1554.379       25.36509  384.6333 3.297307  394.2086 3.217216  -9.575317      4.606812 
1 1 1 6  6  14 o 189.9741 1.323016  360.9436       3.554343  364.4171       7.108687  357.4701       7.108687  190.8883 1.862002  189.0598 1.880010  1.828445       2.646032 
1 1 1 6  6  15 o 303.2370 1.763138  919.7186       7.561058  921.8674       15.12212  917.5699       15.12212  303.5913 2.490538  302.8827 2.496365  0.7085876      3.526275 
1 1 1 6  6  16 o 216.5253 1.404971  470.4173       4.281368  523.7487       8.562737  417.0861       8.562737  228.8406 1.870896  204.2101 2.096551  24.63052       2.809942 
1 1 1 6  6  17 o 174.9447 1.320199  306.2713       3.263534  320.7957       6.527067  291.7470       6.527067  179.0958 1.822228  170.7935 1.910806  8.302231       2.640397 
1 1 1 6  6  18 o 236.4950 1.618303  559.4698       5.412295  554.0575       10.82459  564.8821       10.82459  235.3507 2.299673  237.6393 2.277526  -2.288544      3.236606 
1 1 1 6  6  19 f 141.0698 1.271534  199.0594       2.536509  195.9090       5.073017  202.2098       5.073017  139.9532 1.812398  142.1864 1.783931  -2.233261      2.543069 
1 1 1 6  6  20 o 244.5667 1.705025  598.4060       5.896979  603.8183       11.79396  592.9938       11.79396  245.6732 2.400335  243.4601 2.422154  2.213028       3.410050 
1 1 1 6  6  21 o 71.39401 1.824225  51.00483       1.841796  51.47336       3.683592  50.53630       3.683592  71.72215 2.567960  71.06589 2.591674  0.6562576      3.648451 
1 1 1 6  6  22 o 155.0810 1.400880  240.7422       3.069660  252.4230       6.139321  229.0613       6.139321  158.8471 1.932463  151.3150 2.028656  7.532104       2.801759 
1 1 1 6  6  23 o 20.04015 5.226665  3.118129       1.971045  2.391104       3.942090  3.845154       3.942090  19.03619 7.324433  21.04411 7.458202  -2.007923      10.45333 
1 1 1 6  6  24 o 86.35519 1.733250  74.64121       2.116450  73.25179       4.232900  76.03064       4.232900  85.55070 2.473913  87.15968 2.428245  -1.608971      3.466499 
1 1 1 6  6  25 o 106.9806 1.895439  114.7891       2.859631  124.6928       5.719262  104.8855       5.719262  111.6094 2.562178  102.3519 2.793921  9.257462       3.790877 
1 1 1 6  6  26 o 65.10384 3.024367  42.55518       2.778851  45.68947       5.557701  39.42090       5.557701  67.51098 4.116147  62.69669 4.432213  4.814293       6.048733 
1 1 1 6  6  27 o 158.4418 1.656489  251.8253       3.699748  275.1062       7.399497  228.5443       7.399497  165.7887 2.231605  151.0950 2.448624  14.69370       3.312977 
1 1 1 6  6  28 o 96.77743 2.352018  94.25473       3.198909  106.3718       6.397818  82.13764       6.397818  103.0377 3.104600  90.51714 3.534037  12.52057       4.704037 
1 1 1 6  6  29 o 68.12662 3.646327  46.86887       3.489719  53.05666       6.979438  40.68108       6.979438  72.66801 4.802278  63.58523 5.488255  9.082775       7.292655 
1 1 1 6  6  30 o 72.14153 4.150860  52.49119       4.232900  50.66555       8.465800  54.31683       8.465800  70.87621 5.972244  73.40685 5.766356  -2.530640      8.301720 
1 1 1 6  6  31 o 120.7810 2.625183  146.9883       4.459085  129.1842       8.918171  164.7923       8.918171  113.4106 3.931807  128.1514 3.479546  -14.74075      5.250366 
1 1 1 6  6  32 o 130.8422 2.773700  172.3372       5.121486  159.4285       10.24297  185.2459       10.24297  125.9092 4.067602  135.7751 3.772036  -9.865875      5.547400 
1 1 1 6  6  33 o 99.03691 3.894748  99.42469       5.444608  92.44525       10.88922  106.4041       10.88922  95.51325 5.700369  102.5606 5.308676  -7.047310      7.789496 
1 1 1 6  6  34 o 28.42630 12.05909  1.906421       11.92321  1.906421       11.92321  ?              ?         28.42630 12.05909  ?        ?         ?              ?        
1 1 1 6  6  35 o 68.45435 9.629325  49.59925       13.18338  49.59925       13.18338  ?              ?         68.45435 9.629325  ?        ?         ?              ?        
1 1 1 6  6  36 o 60.38704 13.00011  42.00588       15.25136  42.00588       15.25136  ?              ?         60.38704 13.00011  ?        ?         ?              ?        
1 1 1 6  6  37 o 79.69965 9.730195  68.66346       15.50986  68.66346       15.50986  ?              ?         79.69965 9.730195  ?        ?         ?              ?        
1 1 1 6  6  38 o 38.67379 15.53502  15.05749       18.35334  15.05749       18.35334  ?              ?         38.67379 15.53502  ?        ?         ?              ?        
1 1 1 6  6  39 o 106.2439 10.11240  126.5346       21.48762  126.5346       21.48762  ?              ?         106.2439 10.11240  ?        ?         ?              ?        
1 1 1 6  7  0  o 251.4299 2.763796  632.5115       13.89425  632.5115       13.89425  632.5115       13.89425  251.4299 2.763796  251.4299 2.763796  0.000000       0.000000 
1 1 1 6  7  1  o 158.8574 0.9662229 252.8269       2.164918  274.1045       4.329836  231.5493       4.329836  165.5544 1.307678  152.1603 1.422788  13.39413       1.932446 
1 1 1 6  7  2  o 188.5093 1.078821  355.4182       2.875787  349.8120       5.751574  361.0244       5.751574  187.0224 1.537670  189.9963 1.513601  -2.973969      2.157642 
1 1 1 6  7  3  o 110.8078 0.8042791 122.8026       1.260176  120.4276       2.520353  125.1775       2.520353  109.7362 1.148369  111.8795 1.126369  -2.143295      1.608558 
1 1 1 6  7  4  o 303.3841 1.598476  921.3505       6.850189  869.7802       13.70038  972.9208       13.70038  294.8849 2.323004  311.8832 2.196395  -16.99832      3.196952 
1 1 1 6  7  5  o 274.8928 1.468020  756.1382       5.703105  788.5150       11.40621  723.7612       11.40621  280.7818 2.031152  269.0038 2.120084  11.77802       2.936041 
1 1 1 6  7  6  o 274.5414 1.570507  755.7503       6.074697  831.3287       12.14939  680.1721       12.14939  288.3058 2.107032  260.7769 2.329461  27.52890       3.141014 
1 1 1 6  7  7  o 387.7646 2.133021  1504.020       11.69702  1510.564       23.39404  1497.477       23.39404  388.6084 3.009977  386.9209 3.023104  1.687469       4.266042 
1 1 1 6  7  8  o 291.0215 1.813969  849.6497       7.431809  942.9027       14.86362  756.3965       14.86362  307.0432 2.420444  274.9999 2.702477  32.04337       3.627938 
1 1 1 6  7  9  o 141.3840 1.284803  199.9156       2.568821  202.0160       5.137642  197.8154       5.137642  142.1268 1.807415  140.6413 1.826506  1.485519       2.569606 
1 1 1 6  7  10 o 63.04166 2.030499  41.45657       1.696391  24.97734       3.392782  57.93580       3.392782  49.97155 3.394714  76.11176 2.228816  -26.14022      4.060998 
1 1 1 6  7  11 o 525.0109 3.034733  2758.235       22.52161  2660.588       45.04323  2855.883       45.04323  515.7114 4.367096  534.3105 4.215079  -18.59912      6.069467 
1 1 1 6  7  12 o 231.2805 1.487938  535.2357       4.862988  559.5183       9.725976  510.9530       9.725976  236.5302 2.055970  226.0310 2.151470  10.49919       2.975875 
1 1 1 6  7  13 o 232.7445 1.600975  541.9566       5.266891  521.8422       10.53378  562.0710       10.53378  228.4234 2.305758  237.0656 2.221702  -8.642242      3.201950 
1 1 1 6  7  14 o 161.5672 1.358459  261.1796       3.101973  250.4197       6.203945  271.9396       6.203945  158.2373 1.960330  164.8970 1.881157  -6.659744      2.716918 
1 1 1 6  7  15 o 61.22861 1.983552  38.04763       1.680235  28.98405       3.360470  47.11121       3.360470  53.82719 3.121536  68.63004 2.448250  -14.80285      3.967104 
1 1 1 6  7  16 o 409.0971 2.222080  1675.243       12.84410  1757.881       25.68821  1592.604       25.68821  419.1972 3.063977  398.9970 3.219098  20.20020       4.444159 
1 1 1 6  7  17 o 338.0983 2.114620  1144.579       10.09757  1212.419       20.19513  1076.740       20.19513  348.1308 2.900509  328.0658 3.077909  20.06500       4.229240 
1 1 1 6  7  18 o 386.7636 2.376248  1497.461       12.98951  1557.190       25.97902  1437.732       25.97902  394.4853 3.292774  379.0420 3.426932  15.44333       4.752497 
1 1 1 6  7  19 o 372.2779 2.215692  1386.856       11.66471  1401.284       23.32942  1372.429       23.32942  374.2156 3.117110  370.3401 3.149729  3.875427       4.431384 
1 1 1 6  7  20 o 166.3834 1.299077  277.1096       3.053504  291.8439       6.107008  262.3752       6.107008  170.8112 1.787648  161.9556 1.885396  8.855667       2.598154 
1 1 1 6  7  21 o 122.1278 1.438437  150.3649       2.455728  176.5862       4.911457  124.1435       4.911457  132.8630 1.848316  111.3926 2.204571  21.47044       2.876874 
1 1 1 6  7  22 o 250.0291 1.732972  625.8876       6.123165  598.1314       12.24633  653.6438       12.24633  244.4785 2.504582  255.5797 2.395795  -11.10118      3.465944 
1 1 1 6  7  23 o 210.6987 1.551229  444.2929       4.620646  457.7671       9.241293  430.8188       9.241293  213.8961 2.160229  207.5012 2.226805  6.394989       3.102459 
1 1 1 6  7  24 o 58.34642 2.741538  34.12170       2.261855  34.76794       4.523710  33.47546       4.523710  58.90022 3.840147  57.79262 3.913744  1.107597       5.483076 
1 1 1 6  7  25 o 85.75420 2.186587  73.68800       2.649601  70.24675       5.299203  77.12925       5.299203  83.74774 3.163789  87.76067 3.019122  -4.012924      4.373175 
1 1 1 6  7  26 f 89.64000 2.230439  81.08750       2.795006  95.19180       5.590013  66.98322       5.590013  97.50718 2.866462  81.77282 3.418014  15.73436       4.460877 
1 1 1 6  7  27 o 226.3579 1.746374  512.9887       5.590013  505.4600       11.18003  520.5174       11.18003  224.6949 2.487824  228.0209 2.451535  -3.326019      3.492749 
1 1 1 6  7  28 o 80.73535 2.844167  65.39992       3.247378  65.23836       6.494755  65.56148       6.494755  80.63529 4.027241  80.83541 4.017271  -0.2001190     5.688333 
1 1 1 6  7  29 o 16.66418 5.591374  -9.968318      3.635124  -4.943769      7.270248  -14.99287      7.270248  18.77070 8.580845  14.55766 7.170981  4.213032       11.18275 
1 1 1 6  7  30 o 87.44054 3.085402  76.87076       3.812841  73.63953       7.625682  80.10197       7.625682  85.59286 4.454625  89.28821 4.270263  -3.695343      6.170805 
1 1 1 6  7  31 o 121.6891 2.666630  148.7331       4.588334  145.5665       9.176668  151.8997       9.176668  120.3880 3.811287  122.9902 3.730649  -2.602196      5.333259 
1 1 1 6  7  32 o 64.15389 5.696742  42.47440       5.105330  35.02644       10.21066  49.92237       10.21066  58.34913 8.749625  69.95866 7.297638  -11.60953      11.39348 
1 1 1 6  7  33 o 57.23967 7.155216  34.94566       5.622325  40.19639       11.24465  29.69492       11.24465  62.29037 9.025994  52.18897 11.10495  10.10140       14.31043 
1 1 1 6  7  34 o 80.09167 5.481149  66.61163       6.139321  77.67856       12.27864  55.54469       12.27864  87.00059 7.056643  73.18275 8.389027  13.81783       10.96230 
1 1 1 6  7  35 o 41.84749 14.06902  19.35502       13.92656  19.35502       13.92656  ?              ?         41.84749 14.06902  ?        ?         ?              ?        
1 1 1 6  7  36 o 102.0671 5.319163  110.3624       7.447966  80.74822       14.89593  139.9765       14.89593  87.55994 8.506134  116.5743 6.389027  -29.01439      10.63833 
1 1 1 6  7  37 o 46.62683 15.68944  26.75451       17.31935  26.75451       17.31935  ?              ?         46.62683 15.68944  ?        ?         ?              ?        
1 1 1 6  7  38 o 62.28753 15.79318  50.11625       19.71045  50.11625       19.71045  ?              ?         62.28753 15.79318  ?        ?         ?              ?        
1 1 1 6  7  39 o 39.01278 16.41780  15.60680       21.81075  15.60680       21.81075  ?              ?         39.01278 16.41780  ?        ?         ?              ?        
1 1 1 6  8  0  o 111.4418 1.566408  124.2728       3.489719  124.2728       3.489719  124.2728       3.489719  111.4418 1.566408  111.4418 1.566408  0.000000       0.000000 
1 1 1 6  8  1  o 167.4110 1.005144  280.6639       2.374948  260.1456       4.749896  301.1821       4.749896  161.2829 1.472535  173.5391 1.368538  -12.25621      2.010288 
1 1 1 6  8  2  o 252.3697 1.396169  638.9740       4.959925  709.8024       9.919850  568.1457       9.919850  266.4023 1.861817  238.3370 2.081055  28.06531       2.792339 
1 1 1 6  8  3  o 81.87617 0.8188328 67.56484       0.9370542 79.42342       1.874108  55.70625       1.874108  89.11796 1.051476  74.63439 1.255526  14.48357       1.637666 
1 1 1 6  8  4  o 236.5552 1.320005  560.0999       4.410617  591.8305       8.821234  528.3693       8.821234  243.2620 1.813114  229.8484 1.918924  13.41362       2.640010 
1 1 1 6  8  5  o 276.3441 1.815229  763.9253       7.092531  745.4427       14.18506  782.4079       14.18506  273.0000 2.597997  279.6883 2.535870  -6.688263      3.630458 
1 1 1 6  8  6  o 192.8568 1.273615  371.9782       3.473563  368.6823       6.947125  375.2741       6.947125  192.0023 1.809126  193.7113 1.793165  -1.708954      2.547229 
1 1 1 6  8  7  o 445.9437 2.406093  1989.576       15.17058  1939.088       30.34117  2040.064       30.34117  440.2829 3.445645  451.6044 3.359264  -11.32153      4.812185 
1 1 1 6  8  8  o 282.9756 1.714432  801.6983       6.850189  749.9019       13.70038  853.4948       13.70038  273.8235 2.501681  292.1277 2.344930  -18.30420      3.428863 
1 1 1 6  8  9  o 319.0739 2.108007  1019.143       9.499791  959.2205       18.99958  1079.066       18.99958  309.6837 3.067579  328.4640 2.892186  -18.78030      4.216015 
1 1 1 6  8  10 o 254.6614 1.964993  648.6516       7.076375  640.1050       14.15275  657.1982       14.15275  252.9834 2.797169  256.3395 2.760548  -3.356079      3.929985 
1 1 1 6  8  11 o 670.4591 3.798710  4498.555       36.01196  4401.020       72.02392  4596.089       72.02392  663.1854 5.430151  677.7328 5.313593  -14.54742      7.597421 
1 1 1 6  8  12 o 91.53794 1.235614  83.80173       1.599455  84.88419       3.198909  82.71927       3.198909  92.12920 1.736099  90.94668 1.758673  1.182526       2.471229 
1 1 1 6  8  13 o 544.5209 3.140817  2966.778       24.18569  2939.668       48.37138  2993.888       48.37138  542.0316 4.462045  547.0103 4.421433  -4.978699      6.281633 
1 1 1 6  8  14 o 273.8417 1.864800  750.0795       7.221780  747.1230       14.44356  753.0362       14.44356  273.3018 2.642419  274.3815 2.632021  -1.079651      3.729600 
1 1 1 6  8  15 o 106.2175 1.423806  113.6259       2.116450  132.4801       4.232900  94.77173       4.232900  115.0927 1.838908  97.34219 2.174237  17.75054       2.847612 
1 1 1 6  8  16 o 447.2169 2.756338  2001.306       17.43244  1987.750       34.86488  2014.860       34.86488  445.7014 3.911238  448.7324 3.884819  -3.030975      5.512676 
1 1 1 6  8  17 f 188.8505 1.512783  356.8076       4.039027  367.0021       8.078053  346.6131       8.078053  191.5496 2.108606  186.1514 2.169754  5.398193       3.025566 
1 1 1 6  8  18 f 411.8487 2.427794  1697.748       14.13659  1651.768       28.27319  1743.729       28.27319  406.2665 3.479635  417.4308 3.386571  -11.16431      4.855587 
1 1 1 6  8  19 f 214.2133 1.526826  459.3504       4.620646  483.4230       9.241293  435.2778       9.241293  219.8322 2.101897  208.5945 2.215133  11.23766       3.053652 
1 1 1 6  8  20 o 183.3037 1.493941  336.8063       3.861310  306.9660       7.722619  366.6467       7.722619  175.1641 2.204396  191.4433 2.016947  -16.27916      2.987881 
1 1 1 6  8  21 f 36.96700 3.466808  14.21738       1.696391  18.54721       3.392782  9.887537       3.392782  43.03212 3.942151  30.90187 5.703899  12.13025       6.933616 
1 1 1 6  8  22 o 144.9218 1.521980  210.1910       3.118129  203.5346       6.236257  216.8473       6.236257  142.6253 2.186238  147.2183 2.118030  -4.593033      3.043960 
1 1 1 6  8  23 o 121.2354 1.611406  147.0852       2.762694  145.5988       5.525389  148.5715       5.525389  120.6224 2.290365  121.8484 2.267320  -1.225998      3.222812 
1 1 1 6  8  24 o 150.1151 1.603682  226.0401       3.392782  247.6731       6.785565  204.4071       6.785565  157.3205 2.156605  142.9096 2.374077  14.41096       3.207364 
1 1 1 6  8  25 o 73.96045 2.400043  55.59317       2.455728  42.36131       4.911457  68.82501       4.911457  65.01523 3.777158  82.90567 2.962075  -17.89044      4.800085 
1 1 1 6  8  26 o 209.9001 1.719936  441.0294       5.105330  436.6349       10.21066  445.4239       10.21066  208.8534 2.444457  210.9469 2.420196  -2.093582      3.439872 
1 1 1 6  8  27 o 140.3484 1.897063  197.2822       3.764373  192.1284       7.528745  202.4360       7.528745  138.5123 2.717717  142.1845 2.647528  -3.672150      3.794126 
1 1 1 6  8  28 o 69.08818 3.325664  47.96748       3.247378  49.89006       6.494755  46.04491       6.494755  70.47957 4.607544  67.69678 4.796945  2.782784       6.651327 
1 1 1 6  8  29 o 133.5518 2.011045  178.7350       3.796685  184.6966       7.593370  172.7734       7.593370  135.7838 2.796126  131.3199 2.891173  4.463882       4.022089 
1 1 1 6  8  30 o 160.9006 2.045251  259.5156       4.652959  253.4247       9.305918  265.6064       9.305918  159.0079 2.926244  162.7934 2.858199  -3.785477      4.090502 
1 1 1 6  8  31 o 32.18823 7.644301  8.885859       4.507554  16.38229       9.015107  1.389425       9.015107  39.16723 11.03705  25.20923 10.57946  13.95800       15.28860 
1 1 1 6  8  32 o 108.6184 3.278054  119.6198       4.992237  137.4885       9.984474  101.7512       9.984474  116.8438 4.272572  100.3930 4.972695  16.45085       6.556108 
1 1 1 6  8  33 o 52.72137 7.278105  31.52056       5.428452  11.60008       10.85690  51.44104       10.85690  34.70080 12.36928  70.74193 7.673599  -36.04113      14.55621 
1 1 1 6  8  34 o 137.5753 3.531072  192.2254       6.850189  175.5846       13.70038  208.8661       13.70038  131.5274 5.208186  143.6231 4.769558  -12.09576      7.062145 
1 1 1 6  8  35 o 66.37192 9.371586  46.56190       12.44020  46.56190       12.44020  ?              ?         66.37192 9.371586  ?        ?         ?              ?        
1 1 1 6  8  36 o 34.78131 13.77894  10.40453       14.21737  10.40453       14.21737  ?              ?         34.78131 13.77894  ?        ?         ?              ?        
1 1 1 6  8  37 o 22.87326 11.02741  -18.38565      15.02518  -18.38565      15.02518  ?              ?         22.87326 11.02741  ?        ?         ?              ?        
1 1 1 6  8  38 o 85.40389 11.82331  83.36551       20.19513  83.36551       20.19513  ?              ?         85.40389 11.82331  ?        ?         ?              ?        
1 1 1 6  9  0  o 656.1736 6.420256  4309.642       84.23795  4309.642       84.23795  4309.642       84.23795  656.1736 6.420256  656.1736 6.420256  0.000000       0.000000 
1 1 1 6  9  1  o 314.6835 1.633810  990.4825       7.270248  974.7303       14.54050  1006.235       14.54050  312.1806 2.328860  317.1863 2.292106  -5.005707      3.267620 
1 1 1 6  9  2  o 245.3678 1.332033  602.2512       4.620646  620.2007       9.241293  584.3018       9.241293  249.0255 1.855491  241.7102 1.911648  7.315323       2.664065 
1 1 1 6  9  3  o 192.4133 1.136516  370.7988       3.085816  399.1528       6.171633  342.4449       6.171633  199.7813 1.544598  185.0453 1.667600  14.73596       2.273031 
1 1 1 6  9  4  o 552.1731 2.739513  3050.386       21.39068  3097.481       42.78137  3003.291       42.78137  556.4376 3.844220  547.9086 3.904061  8.528992       5.479025 
1 1 1 6  9  5  o 222.3096 1.320077  495.3947       4.135963  448.0411       8.271927  542.7482       8.271927  211.6593 1.954067  232.9600 1.775397  -21.30072      2.640153 
1 1 1 6  9  6  o 250.8479 1.526498  632.0593       5.379983  715.1339       10.75997  548.9846       10.75997  267.4067 2.011910  234.2892 2.296301  33.11752       3.052995 
1 1 1 6  9  7  o 711.0916 3.719184  5059.527       37.40139  5068.042       74.80278  5051.013       74.80278  711.6903 5.255290  710.4929 5.264146  1.197388       7.438367 
1 1 1 6  9  8  o 294.8524 1.767085  869.5863       7.367185  850.8452       14.73437  888.3273       14.73437  291.6744 2.525825  298.0305 2.471957  -6.356079      3.534171 
1 1 1 6  9  9  o 392.9103 2.480152  1544.168       13.78116  1540.517       27.56232  1547.820       27.56232  392.4456 3.511610  393.3750 3.503314  -0.9293518     4.960304 
1 1 1 6  9  10 o 693.8801 4.549039  4819.157       44.63932  4804.342       89.27864  4833.972       89.27864  692.8126 6.443203  694.9477 6.423408  -2.135132      9.098079 
1 1 1 6  9  11 o 272.1965 1.834633  741.1776       7.060219  720.3685       14.12044  761.9866       14.12044  268.3740 2.630738  276.0189 2.557875  -7.644867      3.669266 
1 1 1 6  9  12 o 328.1790 2.054334  1077.451       9.532103  1049.695       19.06421  1105.207       19.06421  323.9502 2.942459  332.4078 2.867593  -8.457642      4.108668 
1 1 1 6  9  13 o 156.4137 1.330883  244.8781       2.940411  231.0323       5.880823  258.7239       5.880823  151.9877 1.934638  160.8398 1.828162  -8.852020      2.661766 
1 1 1 6  9  14 o 213.9199 1.543628  457.7510       4.669115  447.9766       9.338230  467.5255       9.338230  211.6353 2.206208  216.2045 2.159582  -4.569214      3.087255 
1 1 1 6  9  15 o 278.0977 1.980395  773.7160       7.787243  790.9060       15.57449  756.5259       15.57449  281.1883 2.769405  275.0070 2.831653  6.181305       3.960791 
1 1 1 6  9  16 o 350.5372 2.382489  1229.512       11.81011  1214.002       23.62023  1245.022       23.62023  348.3249 3.390546  352.7495 3.348018  -4.424591      4.764979 
1 1 1 6  9  17 o 520.2600 3.263470  2710.446       24.00798  2658.714       48.01595  2762.177       48.01595  515.2883 4.659135  525.2318 4.570930  -9.943481      6.526939 
1 1 1 6  9  18 o 193.9598 1.619731  376.3404       4.442930  376.1465       8.885859  376.5342       8.885859  193.9098 2.291235  194.0098 2.290055  -0.9997559E-01 3.239461 
1 1 1 6  9  19 o 96.85332 1.581904  93.89927       2.164918  89.44020       4.329836  98.35838       4.329836  94.55134 2.289675  99.15530 2.183361  -4.603958      3.163807 
1 1 1 6  9  20 o 197.5104 1.499673  390.5577       4.184432  411.3991       8.368864  369.7163       8.368864  202.7864 2.063468  192.2344 2.176734  10.55203       2.999345 
1 1 1 6  9  21 o 177.3539 1.484735  315.1572       3.715904  339.0521       7.431809  291.2623       7.431809  184.0903 2.018522  170.6174 2.177917  13.47299       2.969471 
1 1 1 6  9  22 o 196.4617 1.500276  386.1794       4.168275  383.5460       8.336551  388.8129       8.336551  195.7915 2.128936  197.1319 2.114460  -1.340439      3.000551 
1 1 1 6  9  23 f 216.8122 1.653494  471.2575       5.056861  510.2422       10.11372  432.2728       10.11372  225.8026 2.239505  207.8218 2.433268  17.98087       3.306989 
1 1 1 6  9  24 o 94.97706 1.846603  90.50651       2.471884  81.91146       4.943769  99.10156       4.943769  90.45226 2.732806  99.50186 2.484259  -9.049606      3.693206 
1 1 1 6  9  25 o 230.1265 1.900687  531.8591       6.155477  471.3059       12.31095  592.4121       12.31095  216.9700 2.837018  243.2830 2.530172  -26.31297      3.801373 
1 1 1 6  9  26 o 64.11191 3.001204  41.79585       2.665757  32.18296       5.331515  51.40874       5.331515  56.61495 4.708575  71.60886 3.722664  -14.99391      6.002409 
1 1 1 6  9  27 o 86.15744 2.499201  74.54427       3.037348  80.68359       6.074697  68.40495       6.074697  89.72029 3.385352  82.59460 3.677418  7.125694       4.998401 
1 1 1 6  9  28 o 84.06110 3.031300  70.94147       3.602812  69.21276       7.205624  72.67017       7.205624  83.03286 4.339019  85.08935 4.234151  -2.056488      6.062600 
1 1 1 6  9  29 o 62.22181 4.319598  39.30781       3.764373  33.08771       7.528745  45.52790       7.528745  57.22349 6.578370  67.22014 5.600067  -9.996651      8.639195 
1 1 1 6  9  30 o 38.42846 7.144584  15.67142       4.087495  21.55225       8.174990  9.790600       8.174990  45.06452 9.380275  31.79240 10.77918  13.27212       14.28917 
1 1 1 6  9  31 o 37.94944 7.601845  14.63743       4.717583  24.13722       9.435166  5.137642       9.435166  47.43484 10.23671  28.46405 11.24109  18.97079       15.20369 
1 1 1 6  9  32 o 128.2867 2.878024  166.0686       5.202266  182.3701       10.40453  149.7671       10.40453  134.6403 3.863826  121.9332 4.266490  12.70709       5.756048 
1 1 1 6  9  33 o 33.46345 8.606398  10.22682       5.347671  6.947125       10.69534  13.50651       10.69534  30.68905 12.01116  36.23784 12.32933  -5.548788      17.21280 
1 1 1 6  9  34 o 98.04112 4.682806  99.29543       6.430130  83.85020       12.86026  114.7407       12.86026  90.16420 7.131578  105.9180 6.070856  -15.75384      9.365613 
1 1 1 6  9  35 o 48.04917 14.31044  27.10995       14.76668  27.10995       14.76668  ?              ?         48.04917 14.31044  ?        ?         ?              ?        
1 1 1 6  9  36 o 32.88923 13.81923  6.171633       15.41293  6.171633       15.41293  ?              ?         32.88923 13.81923  ?        ?         ?              ?        
1 1 1 6  9  37 o 82.05202 9.372478  72.99329       15.38061  72.99329       15.38061  ?              ?         82.05202 9.372478  ?        ?         ?              ?        
1 1 1 6  9  38 o 32.69485 14.85170  -0.5816199     21.13219  -0.5816199     21.13219  ?              ?         32.69485 14.85170  ?        ?         ?              ?        
1 1 1 6  10 0  o 115.2567 1.696941  132.9324       3.909778  132.9324       3.909778  132.9324       3.909778  115.2567 1.696941  115.2567 1.696941  0.000000       0.000000 
1 1 1 6  10 1  o 141.2779 0.9415807 200.1095       1.874108  180.0113       3.748217  220.2077       3.748217  134.1649 1.396869  148.3909 1.262954  -14.22600      1.883161 
1 1 1 6  10 2  o 653.9623 3.184619  4278.896       29.45259  4264.501       58.90517  4293.292       58.90517  652.8618 4.511305  655.0629 4.496146  -2.201172      6.369238 
1 1 1 6  10 3  o 290.5125 1.569201  844.1406       6.446287  829.5515       12.89257  858.7294       12.89257  288.0016 2.238282  293.0233 2.199923  -5.021790      3.138402 
1 1 1 6  10 4  o 300.7141 1.856175  906.4063       7.868025  821.9258       15.73605  990.8864       15.73605  286.6674 2.744652  314.7607 2.499685  -28.09323      3.712349 
1 1 1 6  10 5  o 279.9175 1.563113  783.6197       6.187789  783.7973       12.37558  783.4420       12.37558  279.9493 2.210325  279.8858 2.210826  0.6347656E-01  3.126226 
1 1 1 6  10 6  o 238.0319 1.454233  566.6431       4.895300  569.6967       9.790600  563.5896       9.790600  238.6733 2.051046  237.3905 2.062130  1.282822       2.908465 
1 1 1 6  10 7  o 213.0576 1.270815  453.9705       3.828998  457.3794       7.657995  450.5616       7.657995  213.8576 1.790442  212.2576 1.803939  1.600021       2.541630 
1 1 1 6  10 8  o 250.1040 1.586273  625.9199       5.606169  654.8070       11.21234  597.0328       11.21234  255.8790 2.190945  244.3290 2.294516  11.55002       3.172546 
1 1 1 6  10 9  o 443.4059 2.731031  1966.764       17.12547  1963.225       34.25095  1970.302       34.25095  443.0069 3.865735  443.8048 3.858785  -0.7979431     5.462063 
1 1 1 6  10 10 o 119.0977 1.316770  142.0445       2.213387  131.6723       4.426773  152.4167       4.426773  114.7432 1.928992  123.4522 1.792910  -8.709007      2.633541 
1 1 1 6  10 11 o 199.0215 1.429496  396.1801       4.022871  403.9027       8.045741  388.4574       8.045741  200.9617 2.001810  197.0814 2.041223  3.880295       2.858991 
1 1 1 6  10 12 o 342.5498 2.118195  1173.935       10.25913  1202.144       20.51826  1145.727       20.51826  346.6672 2.959359  338.4324 3.031367  8.234863       4.236389 
1 1 1 6  10 13 f 355.6538 2.139287  1265.330       10.75997  1267.802       21.51993  1262.858       21.51993  356.0013 3.022451  355.3063 3.028364  0.6950073      4.278574 
1 1 1 6  10 14 o 382.6922 2.359250  1465.553       12.76332  1513.536       25.52665  1417.569       25.52665  388.9615 3.281386  376.4230 3.390687  12.53845       4.718501 
1 1 1 6  10 15 o 491.2833 3.220831  2416.081       22.37621  2447.941       44.75242  2384.221       44.75242  494.5258 4.524781  488.0408 4.584906  6.485016       6.441661 
1 1 1 6  10 16 o 148.7001 1.530172  221.3063       3.215065  210.6756       6.430130  231.9371       6.430130  145.1255 2.215369  152.2746 2.111360  -7.149109      3.060343 
1 1 1 6  10 17 o 237.0906 1.735261  562.4749       5.816198  545.1394       11.63240  579.8104       11.63240  233.4348 2.491574  240.7465 2.415902  -7.311737      3.470522 
1 1 1 6  10 18 o 331.4849 2.191012  1100.538       10.25913  1038.870       20.51826  1162.206       20.51826  322.1831 3.184254  340.7867 3.010426  -18.60355      4.382024 
1 1 1 6  10 19 o 95.02078 2.091520  90.70038       2.795006  79.71423       5.590013  101.6865       5.590013  89.23985 3.132016  100.8017 2.772777  -11.56185      4.183039 
1 1 1 6  10 20 o 92.34906 1.733324  85.38503       2.261855  89.40790       4.523710  81.36215       4.523710  94.52714 2.392810  90.17097 2.508407  4.356163       3.466647 
1 1 1 6  10 21 o 122.3453 1.513476  149.8156       2.617289  144.2417       5.234579  155.3895       5.234579  120.0673 2.179852  124.6232 2.100163  -4.555840      3.026952 
1 1 1 6  10 22 o 23.31956 4.956050  5.444608       1.809484  3.812841       3.618968  7.076375       3.618968  20.59128 7.160752  26.04784 6.853713  -5.456566      9.912101 
1 1 1 6  10 23 o 24.47510 3.606025  4.976081       1.712547  -3.909778      3.425095  13.86194       3.425095  11.77877 5.548670  37.17142 4.607161  -25.39265      7.212051 
1 1 1 6  10 24 o 144.6005 1.722749  209.3185       3.522031  203.7931       7.044063  214.8439       7.044063  142.6900 2.468311  146.5111 2.403935  -3.821136      3.445498 
1 1 1 6  10 25 o 142.9931 1.736874  204.9241       3.505875  190.5774       7.011751  219.2707       7.011751  137.9765 2.540921  148.0096 2.368680  -10.03308      3.473748 
1 1 1 6  10 26 o 132.3854 1.753831  175.6007       3.279690  165.7940       6.559380  185.4075       6.559380  128.6815 2.548687  136.0893 2.409955  -7.407745      3.507662 
1 1 1 6  10 27 o 145.4933 1.961637  212.4851       4.022871  192.5808       8.045741  232.3894       8.045741  138.6530 2.901395  152.3336 2.640830  -13.68057      3.923274 
1 1 1 6  10 28 o 121.5572 2.237474  148.1192       3.845154  152.4490       7.690307  143.7894       7.690307  123.3382 3.117570  119.7762 3.210282  3.561981       4.474947 
1 1 1 6  10 29 o 66.18288 4.352860  44.94629       3.974402  56.19093       7.948804  33.70164       7.948804  74.67802 5.322052  57.68775 6.889509  16.99026       8.705720 
1 1 1 6  10 30 o 75.43548 3.476623  57.58036       3.683592  49.89006       7.367185  65.27068       7.367185  70.33820 5.236972  80.53275 4.574030  -10.19455      6.953246 
1 1 1 6  10 31 o 36.03125 7.338938  13.78116       4.006714  16.96391       8.013429  10.59841       8.013429  39.66968 10.07699  32.39281 10.67213  7.276871       14.67788 
1 1 1 6  10 32 o 49.83339 6.616315  28.07932       4.539866  10.66303       9.079732  45.49560       9.079732  32.90199 11.35189  66.76478 6.799792  -33.86279      13.23263 
1 1 1 6  10 33 o 176.7618 2.457896  315.1410       6.123165  285.2522       12.24633  345.0298       12.24633  168.3073 3.638087  185.2164 3.305953  -16.90910      4.915791 
1 1 1 6  10 34 o 28.51160 11.93888  3.198909       11.43852  3.198909       11.43852  ?              ?         28.51160 11.93888  ?        ?         ?              ?        
1 1 1 6  10 35 o 51.26616 12.53547  30.30886       12.76332  30.30886       12.76332  ?              ?         51.26616 12.53547  ?        ?         ?              ?        
1 1 1 6  10 36 o 59.27585 12.59028  41.03651       14.47587  41.03651       14.47587  ?              ?         59.27585 12.59028  ?        ?         ?              ?        
1 1 1 6  10 37 o 31.73380 13.74723  3.974402       16.09148  3.974402       16.09148  ?              ?         31.73380 13.74723  ?        ?         ?              ?        
1 1 1 6  10 38 o 40.69057 16.09968  20.00126       19.38733  20.00126       19.38733  ?              ?         40.69057 16.09968  ?        ?         ?              ?        
1 1 1 6  11 0  o 382.9054 3.971365  1466.878       30.40579  1466.878       30.40579  1466.878       30.40579  382.9054 3.971365  382.9054 3.971365  0.000000       0.000000 
1 1 1 6  11 1  o 171.6916 1.091445  294.8328       2.649601  301.5699       5.299203  288.0957       5.299203  173.6535 1.525798  169.7296 1.561072  3.923965       2.182889 
1 1 1 6  11 2  o 459.6704 2.319408  2113.816       15.07365  2056.382       30.14730  2171.252       30.14730  453.4230 3.324412  465.9178 3.235259  -12.49481      4.638817 
1 1 1 6  11 3  o 417.3211 2.138312  1742.065       12.61792  1777.818       25.23584  1706.311       25.23584  421.6048 2.992831  413.0374 3.054910  8.567383       4.276624 
1 1 1 6  11 4  f 404.1586 2.176759  1633.867       12.44020  1605.303       24.88040  1662.431       24.88040  400.6249 3.105199  407.6924 3.051370  -7.067474      4.353518 
1 1 1 6  11 5  o 357.9161 1.916809  1281.987       9.693664  1219.527       19.38733  1344.447       19.38733  349.1907 2.776038  366.6416 2.643908  -17.45090      3.833619 
1 1 1 6  11 6  o 712.6536 3.690576  5082.017       37.19136  4997.052       74.38271  5166.981       74.38271  706.6924 5.262736  718.6147 5.175424  -11.92230      7.381152 
1 1 1 6  11 7  o 336.6114 1.927810  1133.302       9.176668  1146.793       18.35334  1119.812       18.35334  338.6152 2.710058  334.6075 2.742517  4.007690       3.855621 
1 1 1 6  11 8  o 141.3272 1.173013  199.8510       2.342635  190.7390       4.685271  208.9631       4.685271  138.1035 1.696290  144.5510 1.620629  -6.447479      2.346026 
1 1 1 6  11 9  o 459.1057 2.730306  2108.921       17.72325  2057.836       35.44650  2160.007       35.44650  453.5421 3.907741  464.6693 3.814164  -11.12717      5.460612 
1 1 1 6  11 10 o 272.6269 1.835387  743.4070       7.076375  741.9854       14.15275  744.8289       14.15275  272.3661 2.598111  272.8876 2.593146  -0.5215149     3.670775 
1 1 1 6  11 11 o 426.3016 2.410084  1818.547       14.52434  1876.887       29.04868  1760.208       29.04868  433.1442 3.353235  419.4591 3.462636  13.68512       4.820169 
1 1 1 6  11 12 o 397.6545 2.370197  1581.990       13.32879  1596.967       26.65758  1567.013       26.65758  399.5376 3.336053  395.7714 3.367800  3.766266       4.740394 
1 1 1 6  11 13 o 334.7625 2.338755  1121.492       11.06693  1081.328       22.13387  1161.656       22.13387  328.7636 3.366228  340.7614 3.247707  -11.99777      4.677509 
1 1 1 6  11 14 o 181.6285 1.509750  329.9885       3.877466  336.1116       7.754931  323.8653       7.754931  183.3141 2.115203  179.9429 2.154831  3.371262       3.019500 
1 1 1 6  11 15 o 79.59905 1.738502  63.42887       1.954889  60.00378       3.909778  66.85397       3.909778  77.44759 2.524145  81.75052 2.391286  -4.302933      3.477004 
1 1 1 6  11 16 o 240.2109 1.884027  577.4193       6.397818  595.6757       12.79564  559.1629       12.79564  244.0110 2.621938  236.4109 2.706228  7.600143       3.768054 
1 1 1 6  11 17 o 350.1358 2.450474  1227.137       12.13324  1242.340       24.26647  1211.934       24.26647  352.3068 3.443940  347.9648 3.486914  4.342010       4.900949 
1 1 1 6  11 18 f 250.2737 1.850045  627.0831       6.543223  599.2946       13.08645  654.8716       13.08645  244.7220 2.673737  255.8253 2.557693  -11.10324      3.700089 
1 1 1 6  11 19 o 197.2176 1.677824  389.7499       4.669115  419.8003       9.338230  359.6995       9.338230  204.8362 2.279439  189.5990 2.462626  15.23717       3.355648 
1 1 1 6  11 20 o 94.08766 2.209997  88.63241       2.940411  89.86027       5.880823  87.40454       5.880823  94.74017 3.103659  93.43516 3.147008  1.305016       4.419995 
1 1 1 6  11 21 o 111.1397 1.756324  124.0304       2.746538  109.6677       5.493076  138.3932       5.493076  104.6781 2.623794  117.6013 2.335466  -12.92318      3.512648 
1 1 1 6  11 22 o 218.7517 1.655510  478.9155       5.121486  480.6765       10.24297  477.1544       10.24297  219.1543 2.336932  218.3492 2.345548  0.8050537      3.311019 
1 1 1 6  11 23 o 226.9118 1.687379  515.5090       5.412295  533.7008       10.82459  497.3173       10.82459  230.9204 2.343793  222.9033 2.428092  8.017120       3.374758 
1 1 1 6  11 24 o 77.30322 2.516861  60.40768       2.714226  71.79774       5.428452  49.01763       5.428452  84.67035 3.205639  69.93610 3.881009  14.73425       5.033721 
1 1 1 6  11 25 o 172.5184 1.698484  298.3225       4.135963  319.6324       8.271927  277.0126       8.271927  178.6945 2.314544  166.3422 2.486418  12.35226       3.396968 
1 1 1 6  11 26 o 93.74762 2.327707  88.08310       3.085816  86.82292       6.171633  89.34327       6.171633  93.07551 3.315390  94.41974 3.268190  -1.344231      4.655414 
1 1 1 6  11 27 o 195.3412 1.853918  382.1242       5.121486  383.9014       10.24297  380.3470       10.24297  195.7961 2.615724  194.8864 2.627935  0.9097595      3.707837 
1 1 1 6  11 28 o 86.04115 2.617262  74.30193       3.182753  77.29082       6.365506  71.31306       6.365506  87.77805 3.625910  84.30426 3.775317  3.473785       5.234524 
1 1 1 6  11 29 o 149.4851 2.164124  224.1337       4.572178  215.0055       9.144357  233.2619       9.144357  146.4319 3.122393  152.5383 2.997397  -6.106430      4.328247 
1 1 1 6  11 30 o 29.04000 7.735410  6.462442       4.378305  4.103651       8.756610  8.821234       8.756610  26.94253 10.76877  31.13746 11.10765  -4.194931      15.47082 
1 1 1 6  11 31 o 116.2572 2.726231  136.0829       4.475242  127.3424       8.950483  144.8233       8.950483  112.4981 3.978058  120.0164 3.728860  -7.518211      5.452463 
1 1 1 6  11 32 o 92.09671 4.255983  86.49979       5.525389  78.64792       11.05078  94.35166       11.05078  87.83386 6.290727  96.35955 5.734137  -8.525688      8.511967 
1 1 1 6  11 33 o 25.04433 11.08942  -2.197231      11.01847  -2.197231      11.01847  ?              ?         25.04433 11.08942  ?        ?         ?              ?        
1 1 1 6  11 34 o 105.1101 4.739460  113.7875       7.044063  116.0009       14.08813  111.5741       14.08813  106.1630 6.635137  104.0573 6.769410  2.105774       9.478921 
1 1 1 6  11 35 o 26.81463 12.15237  -4.232900      14.02350  -4.232900      14.02350  ?              ?         26.81463 12.15237  ?        ?         ?              ?        
1 1 1 6  11 36 o 103.0125 5.103649  111.1702       7.431809  107.5350       14.86362  114.8053       14.86362  101.2481 7.340197  104.7769 7.092984  -3.528824      10.20730 
1 1 1 6  11 37 o 54.60160 15.05613  38.09610       16.96391  38.09610       16.96391  ?              ?         54.60160 15.05613  ?        ?         ?              ?        
1 1 1 6  11 38 o 22.42117 11.13233  -35.15569      19.09652  -35.15569      19.09652  ?              ?         22.42117 11.13233  ?        ?         ?              ?        
1 1 1 6  12 0  o 442.5838 4.538527  1959.833       40.16408  1959.833       40.16408  1959.833       40.16408  442.5838 4.538527  442.5838 4.538527  0.000000       0.000000 
1 1 1 6  12 1  o 476.1244 2.358804  2267.590       15.88145  2301.761       31.76291  2233.420       31.76291  479.7128 3.310617  472.5360 3.360898  7.176758       4.717607 
1 1 1 6  12 2  o 86.01373 0.9577027 74.05960       1.163240  78.71255       2.326479  69.40664       2.326479  88.71851 1.311158  83.30895 1.396296  5.409561       1.915405 
1 1 1 6  12 3  o 269.5116 1.504803  726.4431       5.735418  731.1608       11.47084  721.7256       11.47084  270.3868 2.121190  268.6364 2.135012  1.750427       3.009605 
1 1 1 6  12 4  o 381.3946 2.064780  1455.358       11.13156  1507.268       22.26311  1403.449       22.26311  388.1999 2.867481  374.5894 2.971669  13.61047       4.129560 
1 1 1 6  12 5  o 358.1202 1.956185  1283.037       9.903693  1322.797       19.80739  1243.277       19.80739  363.6714 2.723253  352.5690 2.809009  11.10245       3.912370 
1 1 1 6  12 6  o 136.5823 1.028917  186.5707       1.987201  189.7696       3.974402  183.3718       3.974402  137.7534 1.442579  135.4113 1.467530  2.342117       2.057833 
1 1 1 6  12 7  o 367.6385 2.103803  1351.927       10.93768  1338.695       21.87537  1365.159       21.87537  365.8389 2.989754  369.4381 2.960627  -3.599152      4.207605 
1 1 1 6  12 8  o 433.8631 2.388378  1883.075       14.65359  1858.986       29.30718  1907.164       29.30718  431.0870 3.399219  436.6392 3.355995  -5.552155      4.776755 
1 1 1 6  12 9  o 561.3708 3.397032  3154.140       26.96454  3088.110       53.92908  3220.171       53.92908  555.4897 4.854193  567.2520 4.753539  -11.76227      6.794065 
1 1 1 6  12 10 o 60.85319 1.783898  37.04595       1.534830  37.99916       3.069660  36.09274       3.069660  61.63639 2.490136  60.06998 2.555070  1.566414       3.567795 
1 1 1 6  12 11 o 573.1410 3.073582  3287.219       24.91272  3283.470       49.82543  3290.967       49.82543  572.8140 4.349181  573.4680 4.344221  -0.6539917     6.147164 
1 1 1 6  12 12 o 182.3672 1.336817  333.0420       3.441251  309.4864       6.882501  356.5976       6.882501  175.9089 1.956269  188.8254 1.822451  -12.91658      2.673633 
1 1 1 6  12 13 f 51.86747 1.795902  27.02917       1.308645  30.59967       2.617289  23.45867       2.617289  55.30941 2.366044  48.42552 2.702386  6.883888       3.591804 
1 1 1 6  12 14 o 122.5726 1.408386  150.3487       2.439572  143.7247       4.879144  156.9727       4.879144  119.8706 2.035172  125.2747 1.947379  -5.404137      2.816773 
1 1 1 6  12 15 o 218.5409 1.651873  477.7684       5.105330  478.6732       10.21066  476.8636       10.21066  218.7479 2.333887  218.3340 2.338312  0.4139709      3.303746 
1 1 1 6  12 16 o 119.2392 1.638324  142.2384       2.762694  142.5938       5.525389  141.8829       5.525389  119.3883 2.314042  119.0902 2.319834  0.2980804      3.276647 
1 1 1 6  12 17 o 158.8297 1.589614  252.3907       3.570500  250.4843       7.140999  254.2971       7.140999  158.2296 2.256531  159.4299 2.239543  -1.200272      3.179227 
1 1 1 6  12 18 o 226.1054 1.709937  511.9709       5.460764  541.7466       10.92153  482.1952       10.92153  232.6898 2.346800  219.5209 2.487583  13.16893       3.419874 
1 1 1 6  12 19 o 227.2738 1.829710  516.9470       5.880823  520.6790       11.76165  513.2149       11.76165  228.0948 2.578236  226.4527 2.596932  1.642105       3.659420 
1 1 1 6  12 20 o 228.3033 1.873069  522.8762       6.026228  472.2753       12.05246  573.4771       12.05246  217.2214 2.774233  239.3853 2.517376  -22.16391      3.746138 
1 1 1 6  12 21 o 233.8796 1.941446  548.0151       6.413974  578.4856       12.82795  517.5447       12.82795  240.3937 2.668113  227.3654 2.820998  13.02826       3.882893 
1 1 1 6  12 22 o 117.6390 1.782657  139.3141       2.940411  160.2363       5.880823  118.3919       5.880823  126.5316 2.323856  108.7465 2.703914  17.78506       3.565313 
1 1 1 6  12 23 o 151.7172 1.770191  230.4507       3.796685  223.1158       7.593370  237.7856       7.593370  149.3000 2.542992  154.1345 2.463228  -4.834564      3.540381 
1 1 1 6  12 24 o 123.4731 1.887716  152.6590       3.295846  155.5187       6.591691  149.7994       6.591691  124.6311 2.644480  122.3151 2.694553  2.316002       3.775433 
1 1 1 6  12 25 o 143.5108 1.899194  206.5720       3.845154  223.1481       7.690307  189.9958       7.690307  149.2860 2.575695  137.7356 2.791692  11.55046       3.798388 
1 1 1 6  12 26 o 219.0812 1.765373  481.0966       5.460764  512.6332       10.92153  449.5599       10.92153  226.2787 2.413291  211.8837 2.577246  14.39499       3.530746 
1 1 1 6  12 27 o 95.86594 2.279387  92.20290       3.085816  97.90601       6.171633  86.49980       6.171633  98.84045 3.122018  92.89141 3.321961  5.949043       4.558774 
1 1 1 6  12 28 o 94.40642 2.638613  89.47252       3.522031  91.66975       7.044063  87.27529       7.044063  95.57013 3.685285  93.24271 3.777273  2.327423       5.277226 
1 1 1 6  12 29 o 171.4599 2.055977  295.1075       4.976081  274.3953       9.952163  315.8196       9.952163  165.4200 3.008149  177.4999 2.803428  -12.07988      4.111955 
1 1 1 6  12 30 o 126.3474 2.532884  160.4624       4.523710  154.8401       9.047421  166.0848       9.047421  124.1225 3.644553  128.5724 3.518415  -4.449890      5.065769 
1 1 1 6  12 31 o 167.1743 2.365430  280.9224       5.590013  271.5842       11.18003  290.2606       11.18003  164.3814 3.400636  169.9673 3.288875  -5.585922      4.730859 
1 1 1 6  12 32 o 115.7761 3.207962  135.5174       5.250735  131.5430       10.50147  139.4918       10.50147  114.0597 4.603497  117.4926 4.468994  -3.432838      6.415925 
1 1 1 6  12 33 o 67.98833 5.625883  48.71066       5.283047  60.29459       10.56609  37.12674       10.56609  76.50739 6.905277  59.46928 8.883658  17.03811       11.25177 
1 1 1 6  12 34 o 93.09380 4.826298  89.56947       6.349350  93.41461       12.69870  85.72430       12.69870  95.15900 6.672359  91.02859 6.975116  4.130409       9.652596 
1 1 1 6  12 35 o 28.08684 12.14235  1.583298       12.50483  1.583298       12.50483  ?              ?         28.08684 12.14235  ?        ?         ?              ?        
1 1 1 6  12 36 o 32.47244 13.32812  7.948804       13.86194  7.948804       13.86194  ?              ?         32.47244 13.32812  ?        ?         ?              ?        
1 1 1 6  12 37 o 47.24944 15.89302  29.95342       17.77172  29.95342       17.77172  ?              ?         47.24944 15.89302  ?        ?         ?              ?        
1 1 1 6  13 0  o 275.4999 3.062006  759.3694       16.86698  759.3694       16.86698  759.3694       16.86698  275.4999 3.062006  275.4999 3.062006  0.000000       0.000000 
1 1 1 6  13 1  o 174.2020 1.094790  304.6234       2.681914  341.8633       5.363828  267.3835       5.363828  184.8907 1.450540  163.5134 1.640180  21.37737       2.189579 
1 1 1 6  13 2  o 179.1241 1.079898  321.2804       2.730382  298.4033       5.460764  344.1573       5.460764  172.7382 1.580647  185.5099 1.471826  -12.77162      2.159796 
1 1 1 6  13 3  o 117.8835 1.088443  139.2333       1.809484  151.2535       3.618968  127.2132       3.618968  122.9818 1.471343  112.7852 1.604363  10.19662       2.176886 
1 1 1 6  13 4  o 372.0500 2.085001  1384.562       10.97000  1370.846       21.93999  1398.279       21.93999  370.2066 2.963210  373.8934 2.933991  -3.686768      4.170002 
1 1 1 6  13 5  o 746.5222 3.935955  5577.782       41.55351  5573.275       83.10702  5582.290       83.10702  746.2203 5.568531  746.8241 5.564029  -0.6037598     7.871909 
1 1 1 6  13 6  o 110.0561 1.132658  121.9625       1.744860  142.0122       3.489719  101.9127       3.489719  119.1650 1.464239  100.9472 1.728487  18.21774       2.265317 
1 1 1 6  13 7  o 391.1494 2.202636  1530.694       12.18170  1567.110       24.36341  1494.278       24.36341  395.8044 3.077709  386.4944 3.151845  9.309967       4.405272 
1 1 1 6  13 8  f 690.5900 3.679696  4774.437       35.93118  4671.570       71.86237  4877.302       71.86237  683.1423 5.259692  698.0377 5.147455  -14.89539      7.359392 
1 1 1 6  13 9  o 279.3044 1.869256  780.3238       7.383341  774.5883       14.76668  786.0593       14.76668  278.2777 2.653228  280.3312 2.633792  -2.053497      3.738513 
1 1 1 6  13 10 o 439.7517 2.786154  1935.534       17.31935  2002.646       34.63869  1868.421       34.63869  447.3825 3.871262  432.1210 4.007986  15.26147       5.572308 
1 1 1 6  13 11 f 324.1948 2.063258  1052.021       9.451323  1102.913       18.90265  1001.129       18.90265  332.0437 2.846409  316.3459 2.987655  15.69788       4.126515 
1 1 1 6  13 12 o 268.8607 1.805879  723.1151       6.866345  727.2510       13.73269  718.9791       13.73269  269.6299 2.546582  268.0916 2.561194  1.538330       3.611758 
1 1 1 6  13 13 o 140.6672 1.340813  197.9931       2.665757  205.8288       5.331515  190.1574       5.331515  143.4524 1.858287  137.8820 1.933361  5.570374       2.681626 
1 1 1 6  13 14 o 314.1466 1.967475  987.4128       8.740453  975.7964       17.48091  999.0290       17.48091  312.2977 2.798757  315.9954 2.766006  -3.697693      3.934950 
1 1 1 6  13 15 o 207.2592 1.599665  429.9463       4.685271  449.0751       9.370542  410.8175       9.370542  211.8739 2.211349  202.6445 2.312065  9.229431       3.199329 
1 1 1 6  13 16 o 216.6297 1.820436  469.7550       5.573857  488.2375       11.14771  451.2724       11.14771  220.8956 2.523299  212.3638 2.624674  8.531860       3.640872 
1 1 1 6  13 17 o 252.3232 1.941992  638.0693       6.914814  686.4084       13.82963  589.7302       13.82963  261.9020 2.640230  242.7444 2.848599  19.15762       3.883984 
1 1 1 6  13 18 o 243.5875 1.923078  593.8985       6.624004  603.9153       13.24801  583.8817       13.24801  245.6436 2.696591  241.5314 2.742502  4.112183       3.846157 
1 1 1 6  13 19 o 407.8560 2.773256  1666.519       15.99454  1640.491       31.98909  1692.546       31.98909  404.6652 3.952538  411.0467 3.891175  -6.381531      5.546512 
1 1 1 6  13 20 o 148.7414 1.666748  221.4194       3.505875  223.8913       7.011751  218.9476       7.011751  149.5723 2.343933  147.9104 2.370269  1.661865       3.333496 
1 1 1 6  13 21 o 152.4444 1.828529  232.6318       3.942090  231.8724       7.884180  233.3911       7.884180  152.1953 2.590152  152.6934 2.581703  -0.4981079     3.657059 
1 1 1 6  13 22 o 150.6872 1.904130  227.4133       4.055182  218.0428       8.110365  236.7839       8.110365  147.5779 2.747826  153.7964 2.636721  -6.218552      3.808260 
1 1 1 6  13 23 o 55.08744 3.816486  30.59967       2.956567  34.31557       5.913135  26.88376       5.913135  58.46017 5.057405  51.71470 5.717074  6.745468       7.632973 
1 1 1 6  13 24 o 85.87193 2.501127  73.91418       3.037348  73.41335       6.074697  74.41503       6.074697  85.58031 3.549120  86.16356 3.525096  -0.5832443     5.002255 
1 1 1 6  13 25 o 78.54549 2.225812  61.82942       2.471884  60.32690       4.943769  63.33194       4.943769  77.58902 3.185869  79.50195 3.109212  -1.912926      4.451625 
1 1 1 6  13 26 o 42.42533 4.859293  18.77340       2.778851  14.02350       5.557701  23.52329       5.557701  36.51839 7.835462  48.33228 5.749472  -11.81389      9.718585 
1 1 1 6  13 27 o 150.6096 2.063485  227.3326       4.394461  231.8078       8.788922  222.8573       8.788922  152.0953 2.889281  149.1239 2.946852  2.971420       4.126970 
1 1 1 6  13 28 o 188.9986 1.922163  357.9547       5.137642  357.7285       10.27528  358.1809       10.27528  188.9388 2.719210  189.0584 2.717489  -0.1196747     3.844327 
1 1 1 6  13 29 o 49.03750 5.661448  27.22304       3.538188  10.88922       7.076375  43.55687       7.076375  32.39206 9.959452  65.68294 5.386768  -33.29088      11.32290 
1 1 1 6  13 30 o 72.07361 3.722674  52.63660       3.780529  47.49895       7.561058  57.77424       7.561058  68.50945 5.518260  75.63777 4.998203  -7.128326      7.445349 
1 1 1 6  13 31 o 44.20611 7.586315  21.42299       4.701427  21.16450       9.402855  21.68149       9.402855  43.92792 10.77073  44.48430 10.68644  -0.5563812     15.17263 
1 1 1 6  13 32 o 33.38486 11.79643  11.01847       9.855226  11.01847       9.855226  ?              ?         33.38486 11.79643  ?        ?         ?              ?        
1 1 1 6  13 33 o 84.93392 4.725692  74.67353       5.622325  86.17667       11.24465  63.17038       11.24465  91.70574 6.130832  78.16210 7.193160  13.54364       9.451384 
1 1 1 6  13 34 o 67.04954 9.325066  48.08057       12.50483  48.08057       12.50483  ?              ?         67.04954 9.325066  ?        ?         ?              ?        
1 1 1 6  13 35 o 22.23828 10.72265  -17.73941      14.21737  -17.73941      14.21737  ?              ?         22.23828 10.72265  ?        ?         ?              ?        
1 1 1 6  13 36 o 19.26607 9.694157  -43.26605      16.57616  -43.26605      16.57616  ?              ?         19.26607 9.694157  ?        ?         ?              ?        
1 1 1 6  13 37 o 38.59798 15.26326  17.15779       17.41628  17.15779       17.41628  ?              ?         38.59798 15.26326  ?        ?         ?              ?        
1 1 1 6  14 0  o 441.9735 4.409454  1954.566       38.96853  1954.566       38.96853  1954.566       38.96853  441.9735 4.409454  441.9735 4.409454  0.000000       0.000000 
1 1 1 6  14 1  o 210.3453 1.265471  442.4996       3.764373  439.5431       7.528745  445.4562       7.528745  209.6425 1.795616  211.0480 1.783657  -1.405579      2.530942 
1 1 1 6  14 2  o 263.1129 1.533227  692.5476       5.703105  713.7122       11.40621  671.3832       11.40621  267.1348 2.134917  259.0909 2.201199  8.043884       3.066455 
1 1 1 6  14 3  o 278.1276 1.626571  773.6837       6.397818  772.5850       12.79564  774.7823       12.79564  277.9301 2.301952  278.3251 2.298685  -0.3950195     3.253142 
1 1 1 6  14 4  o 62.05090 1.390846  38.69388       1.211708  44.04155       2.423416  33.34620       2.423416  66.36001 1.825961  57.74180 2.098494  8.618206       2.781692 
1 1 1 6  14 5  o 589.8282 3.048692  3481.382       25.42971  3450.751       50.85942  3512.014       50.85942  587.2315 4.330441  592.4249 4.292479  -5.193359      6.097384 
1 1 1 6  14 6  f 117.9323 1.077644  139.2980       1.793328  128.6026       3.586656  149.9933       3.586656  113.3978 1.581449  122.4669 1.464337  -9.069046      2.155287 
1 1 1 6  14 7  o 352.6561 2.005334  1244.085       10.00063  1228.478       20.00126  1259.692       20.00126  350.4433 2.853708  354.8689 2.818120  -4.425537      4.010667 
1 1 1 6  14 8  o 316.1276 1.886814  999.7883       8.433488  975.1180       16.86698  1024.459       16.86698  312.2257 2.701087  320.0296 2.635221  -7.803925      3.773627 
1 1 1 6  14 9  o 693.1422 4.570348  4812.791       44.80088  4812.840       89.60176  4812.743       89.60176  693.1458 6.463415  693.1387 6.463480  0.7019043E-02  9.140696 
1 1 1 6  14 10 o 624.2203 4.163596  3903.138       36.75514  3920.764       73.51028  3885.512       73.51028  625.6321 5.874881  622.8084 5.901517  2.823730       8.327192 
1 1 1 6  14 11 o 301.6948 1.984446  910.6874       8.465800  927.2635       16.93160  894.1113       16.93160  304.4420 2.780760  298.9476 2.831867  5.494354       3.968891 
1 1 1 6  14 12 o 145.4217 1.359147  211.5319       2.795006  208.7692       5.590013  214.2946       5.590013  144.4718 1.934638  146.3716 1.909528  -1.899780      2.718293 
1 1 1 6  14 13 o 363.6723 2.288520  1324.155       11.76165  1382.026       23.52329  1266.283       23.52329  371.6288 3.164891  355.7158 3.306473  15.91299       4.577041 
1 1 1 6  14 14 o 240.6855 1.667956  580.0042       5.670794  547.7244       11.34159  612.2841       11.34159  233.9796 2.423627  247.3913 2.292237  -13.41165      3.335913 
1 1 1 6  14 15 o 229.5961 1.667300  527.5131       5.412295  541.3265       10.82459  513.6996       10.82459  232.6043 2.326825  226.5879 2.388608  6.016418       3.334601 
1 1 1 6  14 16 o 153.4741 1.318164  235.7014       2.859631  244.1511       5.719262  227.2518       5.719262  156.2269 1.830434  150.7213 1.897297  5.505585       2.636328 
1 1 1 6  14 17 o 162.8969 1.424030  265.5256       3.279690  272.5535       6.559380  258.4977       6.559380  165.0541 1.987039  160.7398 2.040372  4.314331       2.848060 
1 1 1 6  14 18 o 134.7081 1.772695  181.6108       3.376626  185.0844       6.753253  178.1372       6.753253  135.9974 2.482861  133.4188 2.530848  2.578583       3.545390 
1 1 1 6  14 19 o 70.81192 2.395165  50.77864       2.358792  40.19639       4.717583  61.36089       4.717583  63.33984 3.724025  78.28400 3.013121  -14.94416      4.790330 
1 1 1 6  14 20 o 101.2277 2.337718  102.6882       3.344314  98.29376       6.688628  107.0827       6.688628  99.05713 3.376147  103.3983 3.234400  -4.341171      4.675437 
1 1 1 6  14 21 o 176.0355 1.948231  310.3911       4.846832  297.1431       9.693664  323.6391       9.693664  172.2726 2.813466  179.7984 2.695704  -7.525772      3.896461 
1 1 1 6  14 22 o 61.14207 3.667635  37.95070       3.118129  45.88334       6.236257  30.01805       6.236257  67.62914 4.610629  54.65501 5.705110  12.97412       7.335270 
1 1 1 6  14 23 o 83.80885 3.443891  70.66682       4.071339  64.85061       8.142678  76.48301       8.142678  80.33893 5.067704  87.27876 4.664753  -6.939835      6.887783 
1 1 1 6  14 24 o 83.69917 2.767923  70.68297       3.247378  59.90684       6.494755  81.45909       6.494755  77.26176 4.203085  90.13659 3.602730  -12.87483      5.535846 
1 1 1 6  14 25 o 210.5239 1.721917  444.0345       5.121486  421.1897       10.24297  466.8792       10.24297  205.0982 2.497089  215.9496 2.371612  -10.85138      3.443835 
1 1 1 6  14 26 o 161.8806 2.056715  262.8275       4.701427  279.4360       9.402855  246.2191       9.402855  167.0105 2.815049  156.7508 2.999301  10.25970       4.113431 
1 1 1 6  14 27 o 100.5715 2.235200  101.6865       3.166597  91.31432       6.333194  112.0588       6.333194  95.41483 3.318768  105.7281 2.995038  -10.31328      4.470399 
1 1 1 6  14 28 o 111.2102 2.222518  124.1920       3.489719  116.0009       6.979438  132.3831       6.979438  107.5275 3.245421  114.8930 3.037366  -7.365463      4.445036 
1 1 1 6  14 29 o 154.6629 2.233933  240.3544       4.879144  255.2019       9.758288  225.5069       9.758288  159.4628 3.059738  149.8629 3.255738  9.599884       4.467867 
1 1 1 6  14 30 o 42.21198 7.057796  19.32270       4.152120  18.99958       8.304239  19.64583       8.304239  41.84194 10.03714  42.58202 9.925006  -0.7400780     14.11559 
1 1 1 6  14 31 o 88.51706 3.930712  80.87747       4.798364  101.1372       9.596727  60.61771       9.596727  99.96104 4.800234  77.07307 6.225733  22.88797       7.861424 
1 1 1 6  14 32 o 88.44873 4.286192  80.31200       5.331515  89.86027       10.66303  70.76376       10.66303  93.84635 5.681111  83.05110 6.419560  10.79525       8.572385 
1 1 1 6  14 33 o 87.76822 4.781192  79.58498       5.929292  75.83677       11.85858  83.33320       11.85858  85.63293 6.924079  89.90351 6.595173  -4.270584      9.562384 
1 1 1 6  14 34 o 97.13451 4.691922  98.03526       6.430130  90.57113       12.86026  105.4994       12.86026  93.29234 6.892453  100.9767 6.367937  -7.684319      9.383844 
1 1 1 6  14 35 o 84.55273 7.757737  75.70752       13.11876  75.70752       13.11876  ?              ?         84.55273 7.757737  ?        ?         ?              ?        
1 1 1 6  14 36 o 78.62245 9.904606  68.76039       15.57449  68.76039       15.57449  ?              ?         78.62245 9.904606  ?        ?         ?              ?        
1 1 1 6  14 37 o 42.57881 15.66964  24.52497       17.54553  24.52497       17.54553  ?              ?         42.57881 15.66964  ?        ?         ?              ?        
1 1 1 6  15 0  o 264.4844 2.902336  699.8826       15.34830  699.8826       15.34830  699.8826       15.34830  264.4844 2.902336  264.4844 2.902336  0.000000       0.000000 
1 1 1 6  15 1  o 130.2822 1.061806  169.8330       1.954889  162.2719       3.909778  177.3941       3.909778  127.3804 1.534686  133.1840 1.467811  -5.803596      2.123612 
1 1 1 6  15 2  o 185.4192 1.158378  343.8504       3.037348  339.5691       6.074697  348.1318       6.074697  184.2646 1.648362  186.5737 1.627962  -2.309021      2.316756 
1 1 1 6  15 3  o 126.4654 1.130661  160.0909       2.019513  169.5745       4.039027  150.6072       4.039027  130.2149 1.550908  122.7159 1.645682  7.498993       2.261323 
1 1 1 6  15 4  o 394.6201 2.095975  1557.772       11.69702  1566.367       23.39404  1549.177       23.39404  395.7091 2.955965  393.5311 2.972325  2.178070       4.191950 
1 1 1 6  15 5  o 235.3056 1.441969  553.7829       4.798364  558.0966       9.596727  549.4692       9.596727  236.2222 2.031292  234.3890 2.047179  1.833206       2.883937 
1 1 1 6  15 6  o 218.1244 1.584044  476.3466       4.879144  446.4579       9.758288  506.2354       9.758288  211.2731 2.309402  224.9757 2.168743  -13.70264      3.168088 
1 1 1 6  15 7  f 309.5582 1.945144  958.6711       8.514269  939.9946       17.02854  977.3476       17.02854  306.5416 2.777524  312.5749 2.723913  -6.033234      3.890289 
1 1 1 6  15 8  o 438.0071 2.673405  1919.879       16.56001  1916.728       33.12002  1923.029       33.12002  437.6475 3.783869  438.3668 3.777661  -0.7192688     5.346811 
1 1 1 6  15 9  o 296.7777 2.167459  881.3156       9.095888  865.5473       18.19178  897.0840       18.19178  294.1211 3.092565  299.4344 3.037690  -5.313232      4.334919 
1 1 1 6  15 10 o 109.2154 1.517637  119.3613       2.342635  114.5791       4.685271  124.1435       4.685271  107.0260 2.188847  111.4047 2.102815  -4.378700      3.035273 
1 1 1 6  15 11 o 175.1553 1.565420  306.9014       3.877466  303.4117       7.754931  310.3911       7.754931  174.1591 2.226393  176.1514 2.201211  -1.992355      3.130840 
1 1 1 6  15 12 o 49.19038 2.345999  24.70269       1.583298  17.83634       3.166597  31.56903       3.166597  42.21102 3.750913  56.16974 2.818775  -13.95872      4.691998 
1 1 1 6  15 13 o 72.65205 1.761269  52.81431       1.809484  53.57365       3.618968  52.05498       3.618968  73.17464 2.472830  72.12946 2.508661  1.045174       3.522537 
1 1 1 6  15 14 o 134.2843 1.319516  180.4637       2.504197  172.9027       5.008393  188.0248       5.008393  131.4689 1.904782  137.0996 1.826553  -5.630646      2.639032 
1 1 1 6  15 15 o 87.70528 1.606348  77.09695       1.987201  70.66682       3.974402  83.52708       3.974402  84.03951 2.364604  91.37103 2.174870  -7.331520      3.212695 
1 1 1 6  15 16 o 59.14338 2.226535  35.07491       1.857952  37.83760       3.715904  32.31221       3.715904  61.47897 3.022094  56.80779 3.270594  4.671185       4.453071 
1 1 1 6  15 17 o 66.99895 2.336704  45.17247       2.197231  51.57030       4.394461  38.77465       4.394461  71.77352 3.061339  62.22439 3.531141  9.549133       4.673409 
1 1 1 6  15 18 o 46.19296 3.032722  21.69765       1.938733  16.57616       3.877466  26.81914       3.877466  40.64938 4.769403  51.73653 3.747319  -11.08715      6.065444 
1 1 1 6  15 19 o 130.6118 1.548183  170.7216       2.859631  169.4129       5.719262  172.0302       5.719262  130.1108 2.197843  131.1128 2.181047  -1.001953      3.096366 
1 1 1 6  15 20 o 96.04167 2.482494  92.62297       3.360470  83.88251       6.720941  101.3634       6.720941  91.49132 3.672993  100.5920 3.340693  -9.100700      4.964988 
1 1 1 6  15 21 o 182.6320 1.984932  334.1568       5.121486  351.5246       10.24297  316.7889       10.24297  187.3869 2.733108  177.8772 2.879227  9.509720       3.969865 
1 1 1 6  15 22 o 190.2752 1.803495  362.7854       4.846832  383.9014       9.693664  341.6694       9.693664  195.8240 2.475096  184.7263 2.623791  11.09763       3.606990 
1 1 1 6  15 23 o 148.6356 2.168625  221.9364       4.539866  245.0235       9.079732  198.8494       9.079732  156.4019 2.902692  140.8693 3.222751  15.53267       4.337251 
1 1 1 6  15 24 o 226.6333 2.132707  514.6528       6.834033  502.3904       13.66807  526.9153       13.66807  223.9279 3.051890  229.3386 2.979888  -5.410706      4.265415 
1 1 1 6  15 25 o 67.44122 3.984490  45.83487       3.796685  43.55687       7.593370  48.11288       7.593370  65.75233 5.774221  69.13010 5.492087  -3.377769      7.968980 
1 1 1 6  15 26 o 146.0819 1.853427  213.7938       3.828998  213.0667       7.657995  214.5208       7.657995  145.8331 2.625603  146.3308 2.616673  -0.4976807     3.706854 
1 1 1 6  15 27 o 72.46728 3.083974  53.10513       3.134285  60.94084       6.268569  45.26941       6.268569  77.87366 4.024833  67.06090 4.673789  10.81276       6.167948 
1 1 1 6  15 28 o 116.1476 2.350786  136.1960       3.828998  116.0009       7.657995  156.3911       7.657995  107.4538 3.563389  124.8413 3.067092  -17.38748      4.701573 
1 1 1 6  15 29 o 119.0782 2.557629  143.1269       4.281368  125.2098       8.562737  161.0441       8.562737  111.5549 3.837903  126.6014 3.381769  -15.04652      5.115257 
1 1 1 6  15 30 o 97.40907 2.829993  95.74109       3.893622  90.24801       7.787243  101.2342       7.787243  94.58948 4.116337  100.2287 3.884739  -5.639183      5.659985 
1 1 1 6  15 31 o 148.1488 2.420421  221.4518       5.056861  202.4360       10.11372  240.4675       10.11372  141.7310 3.567930  154.5665 3.271641  -12.83557      4.840842 
1 1 1 6  15 32 o 140.3757 2.711571  199.0917       5.379983  191.4176       10.75997  206.7659       10.75997  137.6423 3.908671  143.1091 3.759357  -5.466873      5.423143 
1 1 1 6  15 33 o 28.74319 11.72538  5.202266       10.66303  5.202266       10.66303  ?              ?         28.74319 11.72538  ?        ?         ?              ?        
1 1 1 6  15 34 o 32.18601 12.69516  8.950483       12.02014  8.950483       12.02014  ?              ?         32.18601 12.69516  ?        ?         ?              ?        
1 1 1 6  15 35 o 21.43283 10.34141  -16.51154      13.28032  -16.51154      13.28032  ?              ?         21.43283 10.34141  ?        ?         ?              ?        
1 1 1 6  15 36 o 54.19564 13.21693  36.70667       14.21737  36.70667       14.21737  ?              ?         54.19564 13.21693  ?        ?         ?              ?        
1 1 1 6  15 37 o 30.10572 13.31665  4.006714       15.83298  4.006714       15.83298  ?              ?         30.10572 13.31665  ?        ?         ?              ?        
1 1 1 6  16 0  o 31.04638 6.709956  10.88922       3.651280  10.88922       3.651280  10.88922       3.651280  31.04638 6.709956  31.04638 6.709956  0.000000       0.000000 
1 1 1 6  16 1  o 248.9056 1.574277  619.6675       5.541545  619.7806       11.08309  619.5544       11.08309  248.9283 2.226161  248.8829 2.226567  0.4544067E-01  3.148554 
1 1 1 6  16 2  o 229.3596 1.476717  526.7214       4.782208  561.2308       9.564416  492.2119       9.564416  236.8826 2.018809  221.8366 2.155734  15.04602       2.953435 
1 1 1 6  16 3  f 219.1402 1.517173  480.3533       4.701427  472.5984       9.402855  488.1082       9.402855  217.3708 2.162860  220.9096 2.128213  -3.538803      3.034346 
1 1 1 6  16 4  o 614.0607 3.522346  3775.521       30.58351  3854.201       61.16702  3696.840       61.16702  620.4672 4.929110  607.6541 5.033046  12.81311       7.044692 
1 1 1 6  16 5  o 236.0704 1.579044  557.7735       5.266891  585.2712       10.53378  530.2758       10.53378  241.8944 2.177351  230.2463 2.287503  11.64810       3.158089 
1 1 1 6  16 6  o 205.7611 1.432909  423.5647       4.168275  411.1406       8.336551  435.9887       8.336551  202.7420 2.055950  208.7801 1.996491  -6.038101      2.865817 
1 1 1 6  16 7  o 322.4347 2.098011  1040.356       9.564416  1066.885       19.12883  1013.828       19.12883  326.5485 2.928942  318.3210 3.004645  8.227478       4.196021 
1 1 1 6  16 8  o 246.4971 1.808732  608.1320       6.300881  634.1918       12.60176  582.0723       12.60176  251.7831 2.502504  241.2111 2.612186  10.57204       3.617463 
1 1 1 6  16 9  o 468.9235 3.247657  2201.997       21.53609  2177.520       43.07218  2226.473       43.07218  466.3136 4.618371  471.5333 4.567247  -5.219696      6.495313 
1 1 1 6  16 10 o 188.6463 1.791892  356.7591       4.766051  388.7482       9.532103  324.7701       9.532103  197.1249 2.417783  180.1677 2.645342  16.95718       3.583784 
1 1 1 6  16 11 o 509.8128 3.377543  2604.332       24.34725  2660.750       48.69450  2547.915       48.69450  515.3459 4.724448  504.2797 4.828125  11.06622       6.755087 
1 1 1 6  16 12 o 384.3290 2.455975  1479.059       13.34494  1520.031       26.68989  1438.087       26.68989  389.6593 3.424772  378.9987 3.521106  10.66064       4.911950 
1 1 1 6  16 13 o 138.5357 1.476763  192.0638       2.891943  198.7524       5.783886  185.3752       5.783886  140.9498 2.051755  136.1217 2.124528  4.828094       2.953526 
1 1 1 6  16 14 o 308.7781 2.063381  955.1166       8.998951  1010.468       17.99790  899.7659       17.99790  317.7409 2.832166  299.8152 3.001499  17.92572       4.126762 
1 1 1 6  16 15 o 307.6492 2.025719  948.0081       8.805079  995.8948       17.61016  900.1213       17.61016  315.4319 2.791435  299.8665 2.936332  15.56537       4.051439 
1 1 1 6  16 16 o 150.6521 1.327628  227.1226       2.827319  219.3353       5.654637  234.9098       5.654637  148.0676 1.909479  153.2366 1.845068  -5.169022      2.655256 
1 1 1 6  16 17 o 132.4688 1.542547  176.1662       2.875787  196.1351       5.751574  156.1972       5.751574  140.0060 2.054046  124.9315 2.301890  15.07446       3.085094 
1 1 1 6  16 18 o 274.3750 1.911218  753.6824       7.415653  745.2811       14.83131  762.0836       14.83131  272.8440 2.717909  275.9060 2.687747  -3.061951      3.822436 
1 1 1 6  16 19 o 59.21971 2.720667  35.15569       2.278011  36.02812       4.556022  34.28326       4.556022  59.95631 3.799452  58.48310 3.895162  1.473213       5.441334 
1 1 1 6  16 20 f 80.04767 2.116767  64.25283       2.391104  59.38985       4.782208  69.11582       4.782208  77.01011 3.104922  83.08522 2.877893  -6.075111      4.233534 
1 1 1 6  16 21 o 103.8794 2.257730  108.2136       3.312002  114.9022       6.624004  101.5250       6.624004  107.0988 3.092473  100.6600 3.290286  6.438843       4.515459 
1 1 1 6  16 22 o 119.0241 2.183257  142.1253       3.667436  152.6106       7.334872  131.6400       7.334872  123.4288 2.971296  114.6194 3.199663  8.809402       4.366514 
1 1 1 6  16 23 o 113.9127 2.710390  130.2344       4.362149  136.8099       8.724298  123.6588       8.724298  116.7989 3.734752  111.0265 3.928927  5.772430       5.420779 
1 1 1 6  16 24 o 160.5002 2.302127  258.4331       5.218422  273.8137       10.43684  243.0525       10.43684  165.2917 3.157099  155.7088 3.351399  9.582932       4.604253 
1 1 1 6  16 25 o 196.4197 1.896337  386.5671       5.266891  394.0475       10.53378  379.0869       10.53378  198.3239 2.655702  194.5156 2.707696  3.808304       3.792673 
1 1 1 6  16 26 o 128.4830 2.884135  166.0040       5.234579  156.9081       10.46916  175.0999       10.46916  124.9433 4.189564  132.0228 3.964907  -7.079468      5.768269 
1 1 1 6  16 27 o 73.23672 4.214152  54.30068       4.362149  56.41713       8.724298  52.18422       8.724298  74.68166 5.840991  71.79178 6.076112  2.889877       8.428305 
1 1 1 6  16 28 o 162.6643 2.715297  266.4142       6.236257  283.7659       12.47251  249.0625       12.47251  167.9979 3.712105  157.3307 3.963789  10.66716       5.430594 
1 1 1 6  16 29 o 47.18191 5.107136  23.20017       3.312002  20.38901       6.624004  26.01133       6.624004  43.88828 7.827950  50.47554 6.561598  -6.587257      10.21427 
1 1 1 6  16 30 o 119.6940 2.713595  144.5325       4.588334  136.7776       9.176668  152.2875       9.176668  116.4545 3.940023  122.9335 3.732372  -6.478966      5.427190 
1 1 1 6  16 31 o 62.03929 4.732533  39.58246       4.152120  39.80865       8.304239  39.35628       8.304239  62.22158 6.673118  61.85700 6.712449  0.3645821      9.465066 
1 1 1 6  16 32 o 44.00179 9.697306  21.42300       8.304239  21.42300       8.304239  ?              ?         44.00179 9.697306  ?        ?         ?              ?        
1 1 1 6  16 33 o 37.74582 11.71373  16.22073       9.758288  16.22073       9.758288  ?              ?         37.74582 11.71373  ?        ?         ?              ?        
1 1 1 6  16 34 o 39.31786 12.46886  18.19178       10.98615  18.19178       10.98615  ?              ?         39.31786 12.46886  ?        ?         ?              ?        
1 1 1 6  16 35 o 81.71606 7.730473  71.47462       12.63408  71.47462       12.63408  ?              ?         81.71606 7.730473  ?        ?         ?              ?        
1 1 1 6  16 36 o 30.05277 12.81914  5.719262       13.60344  5.719262       13.60344  ?              ?         30.05277 12.81914  ?        ?         ?              ?        
1 1 1 6  16 37 o 74.81153 10.64670  65.94923       15.92992  65.94923       15.92992  ?              ?         74.81153 10.64670  ?        ?         ?              ?        
1 1 1 6  17 0  o 233.9841 2.949395  547.8859       13.79731  547.8859       13.79731  547.8859       13.79731  233.9841 2.949395  233.9841 2.949395  0.000000       0.000000 
1 1 1 6  17 1  o 107.8548 1.197811  116.4048       1.825640  111.1863       3.651280  121.6232       3.651280  105.4356 1.731521  110.2740 1.655549  -4.838371      2.395622 
1 1 1 6  17 2  o 296.0612 1.871470  876.8890       7.835711  874.6916       15.67142  879.0861       15.67142  295.6902 2.649974  296.4323 2.643339  -0.7421570     3.742941 
1 1 1 6  17 3  o 483.3575 2.807880  2338.597       19.19345  2321.342       38.38691  2355.851       38.38691  481.5726 3.985579  485.1424 3.956252  -3.569794      5.615760 
1 1 1 6  17 4  o 122.6673 1.164283  150.5103       2.019513  153.2891       4.039027  147.7314       4.039027  123.7999 1.631272  121.5346 1.661678  2.265358       2.328567 
1 1 1 6  17 5  o 287.5525 1.905417  827.9359       7.738775  875.9841       15.47755  779.8876       15.47755  295.9072 2.615271  279.1978 2.771789  16.70941       3.810834 
1 1 1 6  17 6  o 123.4025 1.324089  152.3359       2.310323  148.8947       4.620646  155.7772       4.620646  122.0082 1.893581  124.7968 1.851268  -2.788643      2.648177 
1 1 1 6  17 7  o 590.5616 3.470402  3493.516       28.98405  3485.712       57.96811  3501.319       57.96811  589.9009 4.913377  591.2223 4.902395  -1.321350      6.940804 
1 1 1 6  17 8  o 242.7181 1.928063  590.0695       6.607848  552.0541       13.21570  628.0848       13.21570  234.8869 2.813204  250.5493 2.637345  -15.66235      3.856125 
1 1 1 6  17 9  o 128.0126 1.417032  164.4692       2.552665  145.6311       5.105330  183.3072       5.105330  120.6547 2.115678  135.3705 1.885688  -14.71577      2.834063 
1 1 1 6  17 10 o 230.0988 1.802631  529.8557       5.864666  542.4897       11.72933  517.2216       11.72933  232.8441 2.518709  227.3534 2.579538  5.490723       3.605262 
1 1 1 6  17 11 o 74.46491 1.968943  57.95196       1.938733  81.32984       3.877466  34.57407       3.877466  90.16216 2.150273  58.76766 3.298979  31.39450       3.937885 
1 1 1 6  17 12 o 113.9697 1.398262  130.2505       2.245699  117.6165       4.491398  142.8846       4.491398  108.4270 2.071162  119.5125 1.879050  -11.08546      2.796523 
1 1 1 6  17 13 o 132.3557 1.502738  175.3422       2.811163  182.2732       5.622325  168.4113       5.622325  134.9740 2.082743  129.7374 2.166809  5.236618       3.005475 
1 1 1 6  17 14 o 196.6579 1.491418  387.6819       4.135963  421.5451       8.271927  353.8187       8.271927  205.2675 2.014914  188.0482 2.199417  17.21936       2.982836 
1 1 1 6  17 15 o 106.5828 1.575677  113.6744       2.374948  114.7730       4.749896  112.5758       4.749896  107.0982 2.217542  106.0674 2.239092  1.030769       3.151353 
1 1 1 6  17 16 o 100.5298 1.807115  101.1695       2.568821  99.19850       5.137642  103.1406       5.137642  99.54951 2.580446  101.5102 2.530604  -1.960663      3.614230 
1 1 1 6  17 17 o 248.1151 1.791112  616.2262       6.284725  619.4897       12.56945  612.9627       12.56945  248.7728 2.526292  247.4575 2.539720  1.315323       3.582223 
1 1 1 6  17 18 o 200.5860 1.680418  402.7394       4.766051  394.1444       9.532103  411.3345       9.532103  198.4435 2.401717  202.7285 2.350953  -4.284973      3.360837 
1 1 1 6  17 19 o 95.06108 2.177341  90.55499       2.924255  95.19180       5.848510  85.91817       5.848510  97.49995 2.999238  92.62222 3.157186  4.877724       4.354681 
1 1 1 6  17 20 o 50.85302 3.509645  26.22136       2.488041  31.27822       4.976081  21.16450       4.976081  55.82506 4.456852  45.88099 5.422814  9.944077       7.019291 
1 1 1 6  17 21 o 99.55521 2.181271  99.32774       3.069660  95.87035       6.139321  102.7852       6.139321  97.81878 3.138109  101.2916 3.030518  -3.472847      4.362542 
1 1 1 6  17 22 o 137.6981 1.991520  190.4643       3.861310  210.9018       7.722619  170.0269       7.722619  145.1192 2.660784  130.2770 2.963923  14.84224       3.983041 
1 1 1 6  17 23 o 71.33923 3.303434  51.18254       3.328158  48.08057       6.656316  54.28452       6.656316  69.16513 4.811902  73.51333 4.527285  -4.348198      6.606868 
1 1 1 6  17 24 o 184.8135 2.108125  342.3641       5.509233  336.1440       11.01847  348.5842       11.01847  183.1307 3.008360  186.4963 2.954070  -3.365601      4.216250 
1 1 1 6  17 25 o 307.2685 2.232072  947.1841       9.693664  984.4239       19.38733  909.9443       19.38733  313.3283 3.093772  301.2087 3.218255  12.11963       4.464145 
1 1 1 6  17 26 o 57.70420 6.786688  36.59358       5.105330  20.03357       10.21066  53.15359       10.21066  43.08192 11.59357  72.32648 7.058730  -29.24456      13.57338 
1 1 1 6  17 27 o 165.0276 2.589401  273.7814       6.042384  268.4499       12.08477  279.1129       12.08477  163.4122 3.697633  166.6429 3.625948  -3.230682      5.178802 
1 1 1 6  17 28 o 54.56253 7.906961  32.52225       5.993915  41.71507       11.98783  23.32942       11.98783  63.27854 9.472273  45.84653 12.66318  17.43201       15.81392 
1 1 1 6  17 29 o 65.97606 5.503396  44.99475       5.121486  48.62989       10.24297  41.35963       10.24297  68.73094 7.451499  63.22118 8.100902  5.509758       11.00679 
1 1 1 6  17 30 o 23.27943 10.61868  -5.719262      11.05078  -5.719262      11.05078  ?              ?         23.27943 10.61868  ?        ?         ?              ?        
1 1 1 6  17 31 o 33.07839 12.65978  9.725976       11.72933  9.725976       11.72933  ?              ?         33.07839 12.65978  ?        ?         ?              ?        
1 1 1 6  17 32 o 48.43209 13.76161  28.17625       13.95888  28.17625       13.95888  ?              ?         48.43209 13.76161  ?        ?         ?              ?        
1 1 1 6  17 33 o 86.89561 4.180827  78.16325       5.121486  85.11037       10.24297  71.21613       10.24297  90.89301 5.634631  82.89822 6.178041  7.994797       8.361654 
1 1 1 6  17 34 o 66.01624 6.901365  45.78640       9.112044  45.78640       9.112044  ?              ?         66.01624 6.901365  ?        ?         ?              ?        
1 1 1 6  17 35 o 29.35410 11.79948  7.431809       10.59841  7.431809       10.59841  ?              ?         29.35410 11.79948  ?        ?         ?              ?        
1 1 1 6  17 36 o 31.18050 12.81358  9.596727       12.82795  9.596727       12.82795  ?              ?         31.18050 12.81358  ?        ?         ?              ?        
1 1 1 6  18 0  o 231.1543 2.915585  534.7349       13.47419  534.7349       13.47419  534.7349       13.47419  231.1543 2.915585  231.1543 2.915585  0.000000       0.000000 
1 1 1 6  18 1  o 143.4877 1.130579  205.9257       2.294167  207.1536       4.588334  204.6979       4.588334  143.9156 1.594106  143.0599 1.603641  0.8557129      2.261159 
1 1 1 6  18 2  o 293.3623 1.853056  862.0575       7.674151  921.5120       15.34830  802.6031       15.34830  303.4955 2.528588  283.2290 2.709522  20.26654       3.706111 
1 1 1 6  18 3  o 114.3127 1.208428  131.3653       1.938733  149.9933       3.877466  112.7373       3.877466  122.4606 1.583149  106.1649 1.826152  16.29565       2.416856 
1 1 1 6  18 4  f 106.4281 1.335930  113.5774       2.003357  124.7898       4.006714  102.3651       4.006714  111.6957 1.793586  101.1605 1.980374  10.53513       2.671859 
1 1 1 6  18 5  o 87.98705 1.235011  77.50085       1.534830  81.97608       3.069660  73.02560       3.069660  90.53017 1.695380  85.44392 1.796301  5.086258       2.470022 
1 1 1 6  18 6  o 186.8099 1.443303  349.1173       3.812841  353.3340       7.625682  344.9006       7.625682  187.9385 2.028770  185.6813 2.053433  2.257248       2.886607 
1 1 1 6  18 7  o 199.5345 1.511518  398.3127       4.265213  400.7038       8.530425  395.9216       8.530425  200.1337 2.131181  198.9354 2.144019  1.198334       3.023037 
1 1 1 6  18 8  o 119.4023 1.622225  143.5147       2.714226  165.8263       5.428452  121.2031       5.428452  128.7453 2.108213  110.0593 2.466149  18.68605       3.244449 
1 1 1 6  18 9  o 121.9613 1.461551  148.8300       2.520353  152.3198       5.040706  145.3403       5.040706  123.3920 2.042558  120.5306 2.091047  2.861328       2.923102 
1 1 1 6  18 10 o 128.1397 1.794881  164.4853       3.247378  175.2615       6.494755  153.7092       6.494755  132.3445 2.453730  123.9349 2.620229  8.409668       3.589762 
1 1 1 6  18 11 f 106.0300 1.907670  112.5434       2.859631  115.8070       5.719262  109.2799       5.719262  107.5690 2.658416  104.4911 2.736723  3.077934       3.815341 
1 1 1 6  18 12 o 182.7079 1.681979  334.0437       4.345993  335.6593       8.691985  332.4281       8.691985  183.1500 2.372915  182.2657 2.384427  0.8842621      3.363958 
1 1 1 6  18 13 o 233.3315 1.748251  544.9132       5.767730  557.5149       11.53546  532.3114       11.53546  236.0319 2.443623  230.6311 2.500847  5.400803       3.496503 
1 1 1 6  18 14 o 146.4508 1.689325  215.6840       3.473563  245.4759       6.947125  185.8922       6.947125  156.6221 2.217799  136.2795 2.548852  20.34258       3.378651 
1 1 1 6  18 15 o 208.1366 1.685423  433.6461       4.959925  444.2283       9.919850  423.0638       9.919850  210.6787 2.354260  205.5944 2.412480  5.084274       3.370846 
1 1 1 6  18 16 o 223.8416 1.763901  502.1318       5.573857  536.6735       11.14771  467.5901       11.14771  231.5572 2.407118  216.1259 2.578986  15.43134       3.527802 
1 1 1 6  18 17 o 121.8720 1.644567  148.8947       2.827319  161.0764       5.654637  136.7130       5.654637  126.8697 2.228521  116.8742 2.419112  9.995499       3.289135 
1 1 1 6  18 18 o 157.0384 1.543913  246.9784       3.425095  260.2426       6.850189  233.7142       6.850189  161.2616 2.123937  152.8152 2.241332  8.446457       3.087827 
1 1 1 6  18 19 o 15.42605 4.903516  -5.816198      2.520353  -12.89257      5.040706  1.260176       5.040706  11.30033 5.625594  19.55178 8.033092  -8.251451      9.807033 
1 1 1 6  18 20 o 200.6996 1.819432  403.8703       5.153798  433.3068       10.30760  374.4340       10.30760  208.0330 2.477395  193.3661 2.665306  14.66689       3.638865 
1 1 1 6  18 21 o 282.9285 1.857905  801.7629       7.431809  823.5414       14.86362  779.9845       14.86362  286.7772 2.591492  279.0797 2.662970  7.697510       3.715810 
1 1 1 6  18 22 o 117.6053 2.336948  138.8617       3.877466  149.9287       7.754931  127.7948       7.754931  122.3104 3.170185  112.9002 3.434420  9.410225       4.673897 
1 1 1 6  18 23 o 192.6004 1.530853  371.4774       4.168275  360.2489       8.336551  382.7059       8.336551  189.6855 2.197467  195.5154 2.131942  -5.829956      3.061705 
1 1 1 6  18 24 o 102.3409 2.701260  105.4509       3.893622  116.3886       7.787243  94.51323       7.787243  107.6847 3.615763  96.99715 4.014161  10.68750       5.402521 
1 1 1 6  18 25 o 108.0604 3.468180  118.3758       5.250735  99.94167       10.50147  136.8099       10.50147  99.53085 5.275485  116.5899 4.503592  -17.05908      6.936359 
1 1 1 6  18 26 f 52.56126 7.052526  29.25871       5.121486  32.73227       10.24297  25.78515       10.24297  56.31921 9.093676  48.80330 10.78228  7.515911       14.10505 
1 1 1 6  18 27 o 46.80183 8.817669  24.25031       6.074697  17.57784       12.14939  30.92279       12.14939  40.56987 13.13743  53.03380 11.76491  -12.46393      17.63534 
1 1 1 6  18 28 o 24.29448 11.21848  -8.530425      12.79564  -8.530425      12.79564  ?              ?         24.29448 11.21848  ?        ?         ?              ?        
1 1 1 6  18 29 o 41.15189 12.89924  18.93496       11.79396  18.93496       11.79396  ?              ?         41.15189 12.89924  ?        ?         ?              ?        
1 1 1 6  18 30 o 33.35916 13.37587  8.304239       13.57113  8.304239       13.57113  ?              ?         33.35916 13.37587  ?        ?         ?              ?        
1 1 1 6  18 31 o 100.5841 8.866384  107.7612       17.83634  107.7612       17.83634  ?              ?         100.5841 8.866384  ?        ?         ?              ?        
1 1 1 6  18 32 f 89.46307 7.404177  84.01176       13.24801  84.01176       13.24801  ?              ?         89.46307 7.404177  ?        ?         ?              ?        
1 1 1 6  18 33 o 93.24834 8.524340  93.34999       15.89761  93.34999       15.89761  ?              ?         93.24834 8.524340  ?        ?         ?              ?        
1 1 1 6  18 34 o 30.68566 13.83862  0.000000       17.96559  0.000000       17.96559  ?              ?         30.68566 13.83862  ?        ?         ?              ?        
1 1 1 6  19 0  o 18.94196 8.778047  5.266891       3.651280  5.266891       3.651280  5.266891       3.651280  18.94196 8.778047  18.94196 8.778047  0.000000       0.000000 
1 1 1 6  19 1  o 205.0521 1.420695  420.6242       4.119807  422.4822       8.239614  418.7663       8.239614  205.5052 2.004722  204.5991 2.013600  0.9060974      2.841389 
1 1 1 6  19 2  o 148.2607 1.242832  220.1431       2.601133  235.4591       5.202266  204.8271       5.202266  153.4259 1.695368  143.0954 1.817761  10.33044       2.485664 
1 1 1 6  19 3  o 271.5824 1.775399  738.0916       6.817877  752.6484       13.63575  723.5351       13.63575  274.2624 2.485896  268.9024 2.535446  5.359955       3.550798 
1 1 1 6  19 4  o 88.52806 1.329315  78.40559       1.664079  77.03231       3.328158  79.77885       3.328158  87.75245 1.896334  89.30367 1.863394  -1.551224      2.658631 
1 1 1 6  19 5  o 375.2941 2.292207  1409.960       12.16555  1420.348       24.33110  1399.571       24.33110  376.6781 3.229693  373.9101 3.253603  2.768066       4.584414 
1 1 1 6  19 6  o 178.6096 1.432743  319.1477       3.618968  317.7260       7.237936  320.5695       7.237936  178.2116 2.030714  179.0076 2.021684  -0.7960052     2.865485 
1 1 1 6  19 7  o 27.83415 3.913991  8.061897       1.486362  7.334872       2.972723  8.788922       2.972723  26.51908 5.765943  29.14922 5.294450  -2.630133      7.827982 
1 1 1 6  19 8  o 20.05691 5.407612  2.778850       2.132606  3.166597       4.265213  2.391104       4.265213  20.55323 7.695264  19.56059 7.599471  0.9926395      10.81522 
1 1 1 6  19 9  f 101.1382 1.877005  102.4459       2.681914  107.8259       5.363828  97.06590       5.363828  103.7979 2.583785  98.47843 2.723351  5.319443       3.754010 
1 1 1 6  19 10 o 154.0445 1.550295  237.4625       3.376626  231.8078       6.753253  243.1171       6.753253  152.2091 2.218413  155.8799 2.166172  -3.670776      3.100590 
1 1 1 6  19 11 o 225.7955 1.914109  510.5814       6.107008  534.8318       12.21402  486.3311       12.21402  231.1655 2.641834  220.4256 2.770554  10.73994       3.828218 
1 1 1 6  19 12 o 168.0485 1.798640  283.0712       4.265213  304.6719       8.530425  261.4705       8.530425  174.4754 2.444592  161.6216 2.639012  12.85387       3.597279 
1 1 1 6  19 13 o 98.11043 1.684824  96.64583       2.326479  107.5350       4.652959  85.75661       4.652959  103.6599 2.244339  92.56096 2.513457  11.09894       3.369647 
1 1 1 6  19 14 o 164.5329 1.562726  270.9702       3.635124  263.2799       7.270248  278.6605       7.270248  162.1959 2.241194  166.8699 2.178418  -4.674042      3.125453 
1 1 1 6  19 15 o 51.35008 3.114744  26.44755       2.261855  26.68989       4.523710  26.20521       4.523710  51.58606 4.384625  51.11411 4.425108  0.4719429      6.229488 
1 1 1 6  19 16 o 48.85317 3.277103  24.41188       2.197231  31.14897       4.394461  17.67478       4.394461  55.74842 3.941332  41.95792 5.236748  13.79050       6.554207 
1 1 1 6  19 17 o 121.6134 1.888821  148.1192       3.247378  143.5632       6.494755  152.6752       6.494755  119.7403 2.712018  123.4866 2.629741  -3.746315      3.777642 
1 1 1 6  19 18 o 277.7044 1.826664  772.2134       7.173312  783.7973       14.34662  760.6295       14.34662  279.7901 2.563819  275.6187 2.602621  4.171326       3.653328 
1 1 1 6  19 19 o 105.6060 1.910018  111.9295       2.843475  101.6219       5.686950  122.2371       5.686950  100.7258 2.822986  110.4862 2.573602  -9.760414      3.820037 
1 1 1 6  19 20 o 53.84782 3.716376  29.17793       2.827319  27.69157       5.654637  30.66429       5.654637  52.46767 5.388687  55.22798 5.119360  -2.760303      7.432752 
1 1 1 6  19 21 o 125.5585 1.920134  157.9259       3.408938  154.5816       6.817877  161.2703       6.817877  124.2267 2.744128  126.8902 2.686526  -2.663559      3.840268 
1 1 1 6  19 22 o 82.56566 2.588148  68.42111       3.021192  66.53085       6.042384  70.31138       6.042384  81.42096 3.710583  83.71037 3.609102  -2.289406      5.176296 
1 1 1 6  19 23 o 151.5464 2.155989  230.2730       4.620646  229.0613       9.241293  231.4847       9.241293  151.1467 3.057062  151.9462 3.040975  -0.7995453     4.311978 
1 1 1 6  19 24 o 136.1013 1.947601  185.6983       3.748217  182.3701       7.496434  189.0265       7.496434  134.8786 2.778955  137.3240 2.729470  -2.445343      3.895202 
1 1 1 6  19 25 o 32.67137 6.369821  3.489720       4.636803  -18.61184      9.273605  25.59127       9.273605  16.45391 8.103570  48.88883 9.830087  -32.43492      12.73964 
1 1 1 6  19 26 o 24.26787 7.673562  -5.509232      5.606169  -12.47251      11.21234  1.454050       11.21234  20.97853 9.940886  27.55721 11.69243  -6.578688      15.34712 
1 1 1 6  19 27 o 52.26690 7.462975  30.21192       5.412295  18.35334       10.82459  42.07050       10.82459  40.86079 12.26913  63.67302 8.500140  -22.81223      14.92595 
1 1 1 6  19 28 o 92.52374 4.920581  88.24467       6.430130  83.20395       12.86026  93.28537       12.86026  89.79974 7.160523  95.24775 6.750953  -5.448013      9.841162 
1 1 1 6  19 29 o 115.5696 5.018788  138.2155       8.191146  130.0243       16.38229  146.4066       16.38229  112.0257 7.311844  119.1134 6.876764  -7.087646      10.03758 
1 1 1 6  19 30 o 45.02282 15.57150  24.00798       17.09316  24.00798       17.09316  ?              ?         45.02282 15.57150  ?        ?         ?              ?        
1 1 1 6  19 31 o 39.78896 15.72693  16.02686       18.48259  16.02686       18.48259  ?              ?         39.78896 15.72693  ?        ?         ?              ?        
1 1 1 6  19 32 o 28.86287 13.60753  -13.40957      20.67982  -13.40957      20.67982  ?              ?         28.86287 13.60753  ?        ?         ?              ?        
1 1 1 6  19 33 o 24.83798 11.98449  -18.77340      17.83634  -18.77340      17.83634  ?              ?         24.83798 11.98449  ?        ?         ?              ?        
1 1 1 6  19 34 o 28.39705 13.33858  -8.724298      19.51658  -8.724298      19.51658  ?              ?         28.39705 13.33858  ?        ?         ?              ?        
1 1 1 6  20 0  o 18.72462 9.143529  5.202266       4.006714  5.202266       4.006714  5.202266       4.006714  18.72462 9.143529  18.72462 9.143529  0.000000       0.000000 
1 1 1 6  20 1  o 313.3869 1.899256  982.8729       8.417332  977.5091       16.83466  988.2367       16.83466  312.5311 2.693278  314.2427 2.678608  -1.711578      3.798511 
1 1 1 6  20 2  o 91.23792 1.440880  83.31705       1.857952  86.79061       3.715904  79.84348       3.715904  93.14149 1.994763  89.33434 2.079774  3.807152       2.881760 
1 1 1 6  20 3  o 113.3070 1.365303  128.6996       2.181074  117.0995       4.362149  140.2996       4.362149  108.1881 2.016002  118.4258 1.841722  -10.23775      2.730605 
1 1 1 6  20 4  o 180.8722 1.469776  327.9690       3.748217  298.5971       7.496434  357.3408       7.496434  172.7527 2.169701  188.9917 1.983271  -16.23898      2.939552 
1 1 1 6  20 5  o 193.3176 1.519593  374.0624       4.152120  359.6026       8.304239  388.5221       8.304239  189.5778 2.190193  197.0575 2.107060  -7.479767      3.039185 
1 1 1 6  20 6  o 116.8685 1.349079  136.6483       2.229543  134.6773       4.459085  138.6194       4.459085  116.0252 1.921602  117.7118 1.894070  -1.686546      2.698157 
1 1 1 6  20 7  o 193.3031 1.684518  373.9331       4.604490  380.3470       9.208981  367.5191       9.208981  194.9622 2.361736  191.6441 2.402626  3.318100       3.369037 
1 1 1 6  20 8  o 57.54020 2.552865  33.60470       2.035670  25.91439       4.071339  41.29501       4.071339  50.85764 4.002682  64.22275 3.169702  -13.36510      5.105729 
1 1 1 6  20 9  f 325.5328 2.372463  1062.377       10.90537  1130.281       21.81075  994.4730       21.81075  335.9625 3.246008  315.1031 3.460890  20.85938       4.744926 
1 1 1 6  20 10 o 126.6330 1.805115  160.5594       3.231221  166.1817       6.462442  154.9371       6.462442  128.8530 2.507681  124.4131 2.597171  4.439873       3.610230 
1 1 1 6  20 11 o 255.9464 2.035794  656.0027       7.367185  671.9325       14.73437  640.0727       14.73437  259.0583 2.843832  252.8344 2.913838  6.223938       4.071589 
1 1 1 6  20 12 o 152.9114 1.846734  234.1828       3.990559  244.6358       7.981117  223.7298       7.981117  156.3294 2.552660  149.4934 2.669387  6.835983       3.693468 
1 1 1 6  20 13 o 153.6240 1.821966  236.2508       3.958246  234.2636       7.916492  238.2379       7.916492  152.9772 2.587474  154.2708 2.565778  -1.293549      3.643932 
1 1 1 6  20 14 o 21.53819 5.499949  3.699748       2.197231  5.428452       4.394461  1.971045       4.394461  23.81461 7.903042  19.26177 7.651123  4.552837       10.99990 
1 1 1 6  20 15 o 169.8583 1.547786  288.8550       3.715904  300.1158       7.431809  277.5942       7.431809  173.1731 2.145775  166.5436 2.231191  6.629532       3.095571 
1 1 1 6  20 16 o 41.00470 4.350293  17.27088       2.439572  14.57281       4.879144  19.96895       4.879144  37.44614 6.762478  44.56326 5.474403  -7.117111      8.700586 
1 1 1 6  20 17 o 199.3865 1.668294  398.1349       4.701427  413.8225       9.402855  382.4474       9.402855  203.3205 2.312324  195.4525 2.405406  7.867920       3.336588 
1 1 1 6  20 18 o 174.6130 1.800160  305.4151       4.442930  293.8796       8.885859  316.9505       8.885859  171.3098 2.593505  177.9161 2.497204  -6.606308      3.600319 
1 1 1 6  20 19 o 53.34412 3.837804  29.82417       2.714226  18.06253       5.428452  41.58582       5.428452  42.31980 6.413608  64.36843 4.216703  -22.04863      7.675608 
1 1 1 6  20 20 o 135.2807 1.807546  183.3072       3.457407  187.6047       6.914814  179.0097       6.914814  136.8691 2.526068  133.6924 2.586092  3.176743       3.615092 
1 1 1 6  20 21 o 68.03778 3.483392  46.65884       3.344314  50.21318       6.688628  43.10449       6.688628  70.64982 4.733649  65.42574 5.111619  5.224075       6.966784 
1 1 1 6  20 22 o 110.8932 2.700203  123.5296       4.232900  119.4583       8.465800  127.6009       8.465800  109.0575 3.881346  112.7289 3.754936  -3.671394      5.400406 
1 1 1 6  20 23 o 144.7382 1.911993  210.1263       3.909778  199.3341       7.819556  220.9186       7.819556  141.0100 2.772696  148.4664 2.633443  -7.456421      3.823986 
1 1 1 6  20 24 f 26.65749 7.456792  3.198909       4.394461  -2.164918      8.788922  8.562737       8.788922  22.51240 9.944399  30.80257 11.11413  -8.290174      14.91358 
1 1 1 6  20 25 o 77.64771 3.913593  61.11855       4.297524  60.97314       8.595049  61.26396       8.595049  77.55408 5.541327  77.74134 5.527978  -0.1872635     7.827187 
1 1 1 6  20 26 o 76.11099 4.330603  61.32858       4.378305  37.74067       8.756610  84.91650       8.756610  60.61526 7.223107  91.60672 4.779458  -30.99146      8.661206 
1 1 1 6  20 27 o 63.95434 6.646258  43.12065       6.010072  44.04155       12.02014  42.19975       12.02014  64.67430 9.292829  63.23438 9.504438  1.439926       13.29252 
1 1 1 6  20 28 o 96.18806 5.185809  95.90264       7.044063  101.6542       14.08813  90.15108       14.08813  99.17781 7.102458  93.19831 7.558145  5.979500       10.37162 
1 1 1 6  20 29 o 34.32518 14.49387  6.333194       17.09316  6.333194       17.09316  ?              ?         34.32518 14.49387  ?        ?         ?              ?        
1 1 1 6  20 30 o 112.9099 5.414997  134.5481       8.578893  116.0978       17.15779  152.9983       17.15779  104.7396 8.190689  121.0803 7.085293  -16.34071      10.82999 
1 1 1 6  20 31 o 45.52113 15.51283  26.10827       16.93160  26.10827       16.93160  ?              ?         45.52113 15.51283  ?        ?         ?              ?        
1 1 1 6  20 32 o 93.05048 11.18160  98.97231       20.80906  98.97231       20.80906  ?              ?         93.05048 11.18160  ?        ?         ?              ?        
1 1 1 6  21 0  o 148.0016 2.610780  219.3353       7.722619  219.3353       7.722619  219.3353       7.722619  148.0016 2.610780  148.0016 2.610780  0.000000       0.000000 
1 1 1 6  21 1  o 151.4744 1.244439  229.5298       2.665757  227.9950       5.331515  231.0646       5.331515  150.9678 1.765779  151.9810 1.754007  -1.013275      2.488878 
1 1 1 6  21 2  o 63.33217 1.967528  40.16408       1.761016  41.87663       3.522031  38.45153       3.522031  64.68420 2.722482  61.98013 2.841259  2.704075       3.935055 
1 1 1 6  21 3  o 69.35066 1.878085  49.27613       1.777172  34.44482       3.554343  64.10743       3.554343  58.65768 3.029734  80.04365 2.220253  -21.38596      3.756170 
1 1 1 6  21 4  o 153.7166 1.301198  236.4608       2.827319  244.8297       5.654637  228.0919       5.654637  156.4387 1.807301  150.9944 1.872466  5.444351       2.602396 
1 1 1 6  21 5  o 457.8776 2.714600  2100.584       17.57784  2111.765       35.15569  2089.405       35.15569  459.0984 3.828775  456.6567 3.849247  2.441742       5.429201 
1 1 1 6  21 6  o 48.43812 3.054698  24.07260       2.019513  16.86698       4.039027  31.27822       4.039027  41.00015 4.925624  55.87609 3.614271  -14.87594      6.109396 
1 1 1 6  21 7  o 164.1460 1.653989  270.1463       3.828998  247.0915       7.657995  293.2010       7.657995  157.1233 2.436938  171.1686 2.236974  -14.04529      3.307978 
1 1 1 6  21 8  o 110.6506 2.012312  122.9641       3.134285  136.6160       6.268569  109.3122       6.268569  116.8196 2.683014  104.4817 2.999840  12.33784       4.024625 
1 1 1 6  21 9  o 101.3267 2.056248  102.9467       2.940411  110.6047       5.880823  95.28872       5.880823  105.1055 2.797580  97.54781 3.014329  7.557732       4.112497 
1 1 1 6  21 10 o 138.0592 1.848238  191.5791       3.586656  215.8779       7.173312  167.2803       7.173312  146.8593 2.442239  129.2591 2.774781  17.60027       3.696476 
1 1 1 6  21 11 o 64.43251 3.262392  41.65044       2.972723  41.52119       5.945447  41.77969       5.945447  64.33221 4.620894  64.53280 4.606531  -0.2005844     6.524783 
1 1 1 6  21 12 o 132.7871 1.980918  176.6509       3.715904  186.1507       7.431809  167.1511       7.431809  136.3642 2.724987  129.2100 2.875865  7.154160       3.961837 
1 1 1 6  21 13 o 33.33671 5.077505  11.61624       2.391104  7.528745       4.782208  15.70374       4.782208  27.16290 8.154737  39.51052 6.051816  -12.34762      10.15501 
1 1 1 6  21 14 o 140.8063 1.615834  198.5585       3.215065  189.4465       6.430130  207.6706       6.430130  137.5707 2.337028  144.0420 2.232033  -6.471344      3.231667 
1 1 1 6  21 15 o 240.3085 1.644868  578.0817       5.590013  580.3273       11.18003  575.8359       11.18003  240.7758 2.321667  239.8413 2.330713  0.9345093      3.289736 
1 1 1 6  21 16 o 115.4907 2.047617  133.6110       3.344314  132.9648       6.688628  134.2572       6.688628  115.2110 2.902774  115.7705 2.888744  -0.5595627     4.095234 
1 1 1 6  21 17 o 177.2230 1.750891  314.9471       4.378305  339.4075       8.756610  290.4868       8.756610  184.1240 2.377911  170.3220 2.570605  13.80202       3.501781 
1 1 1 6  21 18 o 273.3579 1.893183  748.4154       7.318716  744.5381       14.63743  752.2930       14.63743  272.6487 2.684303  274.0671 2.670410  -1.418457      3.786366 
1 1 1 6  21 19 o 89.26262 2.780353  80.76437       3.457407  64.81830       6.914814  96.71046       6.914814  80.33051 4.303977  98.19473 3.520970  -17.86422      5.560706 
1 1 1 6  21 20 o 30.60191 6.623714  9.629039       3.134285  10.17835       6.268569  9.079732       6.268569  31.31412 9.323371  29.88969 9.411116  1.424429       13.24743 
1 1 1 6  21 21 o 161.3107 1.820697  260.7919       4.152120  253.0046       8.304239  268.5791       8.304239  158.8969 2.613090  163.7244 2.536042  -4.827484      3.641393 
1 1 1 6  21 22 o 137.9576 2.188195  191.0621       4.265213  181.5623       8.530425  200.5619       8.530425  134.5145 3.170819  141.4006 3.016404  -6.886017      4.376390 
1 1 1 6  21 23 o 125.8108 2.789282  159.2992       4.959925  153.0953       9.919850  165.5032       9.919850  123.3452 4.021174  128.2764 3.866593  -4.931175      5.578564 
1 1 1 6  21 24 o 38.87587 6.961197  16.26920       4.135963  7.399497       8.271927  25.13890       8.271927  29.16388 10.75661  48.58787 8.839031  -19.42399      13.92239 
1 1 1 6  21 25 o 195.7071 1.891334  384.4507       5.234579  387.1327       10.46916  381.7688       10.46916  196.3923 2.665370  195.0219 2.684098  1.370361       3.782668 
1 1 1 6  21 26 o 197.0776 2.220653  390.8162       6.187789  400.3160       12.37558  381.3164       12.37558  199.4878 3.101839  194.6674 3.178646  4.820328       4.441305 
1 1 1 6  21 27 o 87.07138 4.631501  77.96937       5.703105  78.13094       11.40621  77.80781       11.40621  87.16415 6.542948  86.97860 6.556907  0.1855545      9.263001 
1 1 1 6  21 28 o 33.91566 13.25752  10.01679       13.02182  10.01679       13.02182  ?              ?         33.91566 13.25752  ?        ?         ?              ?        
1 1 1 6  21 29 o 40.88458 14.00357  19.32270       13.79731  19.32270       13.79731  ?              ?         40.88458 14.00357  ?        ?         ?              ?        
1 1 1 6  21 30 o 24.76463 11.84327  -16.09148      16.47923  -16.09148      16.47923  ?              ?         24.76463 11.84327  ?        ?         ?              ?        
1 1 1 6  21 31 o 73.64457 13.65324  66.30466       19.35502  66.30466       19.35502  ?              ?         73.64457 13.65324  ?        ?         ?              ?        
1 1 1 6  21 32 f 41.68861 16.38835  22.68317       19.96895  22.68317       19.96895  ?              ?         41.68861 16.38835  ?        ?         ?              ?        
1 1 1 6  22 0  o 214.9232 3.128621  462.5493       13.44188  462.5493       13.44188  462.5493       13.44188  214.9232 3.128621  214.9232 3.128621  0.000000       0.000000 
1 1 1 6  22 1  o 33.81764 3.943323  12.11708       1.761016  16.70542       3.522031  7.528745       3.522031  40.81564 4.314560  26.81964 6.601800  13.99600       7.886647 
1 1 1 6  22 2  o 174.4518 1.322810  304.4942       3.263534  304.6719       6.527067  304.3164       6.527067  174.5028 1.870190  174.4009 1.871283  0.1018677      2.645621 
1 1 1 6  22 3  o 101.8869 1.448626  103.9807       2.084138  110.6047       4.168275  97.35670       4.168275  105.1376 1.982296  98.63623 2.112954  6.501335       2.897252 
1 1 1 6  22 4  o 120.3528 1.395386  144.9364       2.374948  146.1481       4.749896  143.7247       4.749896  120.8562 1.965103  119.8494 1.981610  1.006798       2.790772 
1 1 1 6  22 5  o 85.14569 1.558112  72.60555       1.874108  68.66346       3.748217  76.54763       3.748217  82.83078 2.262575  87.46059 2.142803  -4.629814      3.116224 
1 1 1 6  22 6  f 88.34474 1.784708  78.13094       2.229543  76.80613       4.459085  79.45573       4.459085  87.59496 2.545287  89.09453 2.502446  -1.499573      3.569415 
1 1 1 6  22 7  o 106.3807 1.814905  113.2866       2.730382  112.4788       5.460764  114.0944       5.460764  106.0010 2.575808  106.7604 2.557487  -0.7593460     3.629810 
1 1 1 6  22 8  o 250.5945 2.046905  628.7796       7.254092  627.1155       14.50818  630.4436       14.50818  250.2625 2.898594  250.9265 2.890923  -0.6640472     4.093810 
1 1 1 6  22 9  o 257.5520 2.146907  664.2261       7.819556  669.6707       15.63911  658.7814       15.63911  258.6090 3.023699  256.4950 3.048620  2.113983       4.293813 
1 1 1 6  22 10 f 165.7249 1.937598  275.0093       4.539866  267.4482       9.079732  282.5703       9.079732  163.4437 2.777633  168.0061 2.702203  -4.562424      3.875196 
1 1 1 6  22 11 o 96.57013 2.157209  93.52770       2.940411  86.82292       5.880823  100.2325       5.880823  93.09867 3.158382  100.0416 2.939189  -6.942924      4.314419 
1 1 1 6  22 12 o 90.90309 2.601811  82.84852       3.344314  81.23291       6.688628  84.46413       6.688628  90.01444 3.715308  91.79173 3.643372  -1.777290      5.203621 
1 1 1 6  22 13 o 169.3479 2.032577  287.4333       4.862988  302.3131       9.725976  272.5535       9.725976  173.7411 2.798985  164.9546 2.948077  8.786499       4.065154 
1 1 1 6  22 14 o 77.04379 2.837944  59.63219       3.085816  55.25388       6.171633  64.01050       6.171633  74.20235 4.158651  79.88523 3.862813  -5.682884      5.675888 
1 1 1 6  22 15 o 217.5858 1.748508  474.0525       5.379983  467.3962       10.75997  480.7088       10.75997  216.0562 2.490086  219.1153 2.455321  -3.059158      3.497017 
1 1 1 6  22 16 o 152.3411 1.861173  232.5349       4.006714  242.9879       8.013429  222.0818       8.013429  155.7719 2.572168  148.9103 2.690689  6.861572       3.722346 
1 1 1 6  22 17 o 117.6357 2.128282  138.7325       3.538188  144.6941       7.076375  132.7709       7.076375  120.1696 2.944328  115.1017 3.073965  5.067856       4.256563 
1 1 1 6  22 18 o 119.8073 2.085159  144.1609       3.522031  131.1230       7.044063  157.1989       7.044063  114.3661 3.079612  125.2485 2.812034  -10.88246      4.170317 
1 1 1 6  22 19 o 122.8642 2.281750  151.5604       3.958246  141.6244       7.916492  161.4964       7.916492  118.8208 3.331275  126.9077 3.118995  -8.086983      4.563499 
1 1 1 6  22 20 o 58.46237 4.248819  34.60638       3.505875  37.09442       7.011751  32.11834       7.011751  60.59027 5.786202  56.33447 6.223322  4.255795       8.497639 
1 1 1 6  22 21 o 152.8856 1.869241  234.4413       4.039027  224.9253       8.078053  243.9572       8.078053  149.7734 2.696758  155.9977 2.589159  -6.224228      3.738482 
1 1 1 6  22 22 o 50.21619 5.386128  25.84977       3.812841  23.52329       7.625682  28.17625       7.625682  47.89973 7.960047  52.53266 7.258040  -4.632923      10.77226 
1 1 1 6  22 23 o 91.78839 3.341717  85.85355       4.281368  70.11750       8.562737  101.5896       8.562737  83.21648 5.144856  100.3603 4.265998  -17.14383      6.683434 
1 1 1 6  22 24 f 32.97586 7.694086  10.95384       4.281368  7.076375       8.562737  14.83131       8.562737  28.98903 10.89350  36.96269 10.86865  -7.973665      15.38817 
1 1 1 6  22 25 o 85.07115 4.359125  74.73815       5.169954  60.61771       10.33991  88.85859       10.33991  76.77196 6.734170  93.37034 5.537041  -16.59838      8.718249 
1 1 1 6  22 26 o 47.21199 7.220493  23.07092       6.817877  23.07092       6.817877  ?              ?         47.21199 7.220493  ?        ?         ?              ?        
1 1 1 6  22 27 o 20.90313 8.861096  0.8724298      6.430130  0.8724298      6.430130  ?              ?         20.90313 8.861096  ?        ?         ?              ?        
1 1 1 6  22 28 o 64.93316 12.04630  48.43601       15.05749  48.43601       15.05749  ?              ?         64.93316 12.04630  ?        ?         ?              ?        
1 1 1 6  22 29 o 93.64689 8.695086  94.19010       16.28536  94.19010       16.28536  ?              ?         93.64689 8.695086  ?        ?         ?              ?        
1 1 1 6  22 30 o 43.98889 15.68084  24.62191       17.44860  24.62191       17.44860  ?              ?         43.98889 15.68084  ?        ?         ?              ?        
1 1 1 6  22 31 o 62.79272 13.20482  49.08225       16.05917  49.08225       16.05917  ?              ?         62.79272 13.20482  ?        ?         ?              ?        
1 1 1 6  23 0  o 234.7939 3.125203  551.9896       14.66974  551.9896       14.66974  551.9896       14.66974  234.7939 3.125203  234.7939 3.125203  0.000000       0.000000 
1 1 1 6  23 1  o 114.0143 1.515627  130.2344       2.439572  139.0718       4.879144  121.3970       4.879144  117.8899 2.069366  110.1387 2.214999  7.751129       3.031253 
1 1 1 6  23 2  o 77.82145 1.801587  60.86005       1.971045  53.25053       3.942090  68.46958       3.942090  72.93236 2.702566  82.71054 2.383064  -9.778183      3.603173 
1 1 1 6  23 3  o 69.97959 1.978860  49.35690       1.938733  57.38649       3.877466  41.32732       3.877466  75.71668 2.560510  64.24250 3.017835  11.47418       3.957719 
1 1 1 6  23 4  o 221.4665 1.573350  490.8387       4.927613  486.6542       9.855226  495.0231       9.855226  220.5218 2.234524  222.4112 2.215541  -1.889435      3.146700 
1 1 1 6  23 5  o 81.42735 1.648613  66.54700       1.890265  59.42216       3.780529  73.67184       3.780529  77.05238 2.453220  85.80232 2.203046  -8.749939      3.297226 
1 1 1 6  23 6  o 265.7661 1.900438  707.1851       7.140999  725.4738       14.28200  688.8964       14.28200  269.2068 2.652608  262.3253 2.722193  6.881500       3.800876 
1 1 1 6  23 7  o 79.24188 2.783967  63.18653       3.101973  70.95763       6.203945  55.41545       6.203945  84.14528 3.686449  74.33849 4.172768  9.806793       5.567935 
1 1 1 6  23 8  o 88.91274 2.343077  79.31033       2.940411  73.57491       5.880823  85.04575       5.880823  85.68744 3.431555  92.13805 3.191311  -6.450607      4.686154 
1 1 1 6  23 9  o 57.95631 3.803749  33.87936       3.101973  29.98573       6.203945  37.77298       6.203945  54.59721 5.681560  61.31540 5.059043  -6.718197      7.607499 
1 1 1 6  23 10 o 186.1933 1.754896  347.0978       4.620646  342.5741       9.241293  351.6215       9.241293  184.9786 2.497936  187.4081 2.465553  -2.429565      3.509792 
1 1 1 6  23 11 o 122.6067 2.217823  151.0435       3.828998  167.1511       7.657995  134.9358       7.657995  129.1755 2.964183  116.0378 3.299783  13.13765       4.435646 
1 1 1 6  23 12 o 211.9209 2.099905  450.3353       6.284725  477.6391       12.56945  423.0315       12.56945  218.3629 2.878111  205.4790 3.058574  12.88394       4.199809 
1 1 1 6  23 13 o 200.5754 1.868217  402.8848       5.299203  405.9707       10.59841  399.7990       10.59841  201.3447 2.631906  199.8062 2.652171  1.538467       3.736434 
1 1 1 6  23 14 o 142.4665 2.247782  203.5508       4.523710  192.4515       9.047421  214.6500       9.047421  138.5711 3.264541  146.3619 3.090771  -7.790787      4.495564 
1 1 1 6  23 15 o 27.72155 6.439433  3.344314       3.796685  -8.595049      7.593370  15.28368       7.593370  17.47066 8.239264  37.97244 9.898472  -20.50178      12.87887 
1 1 1 6  23 16 o 148.5480 1.762301  221.1125       3.699748  230.4184       7.399497  211.8065       7.399497  151.6803 2.439176  145.4157 2.544256  6.264587       3.524602 
1 1 1 6  23 17 o 71.34891 3.205857  51.23101       3.231221  48.46832       6.462442  53.99371       6.462442  69.41286 4.655076  73.28496 4.409120  -3.872101      6.411714 
1 1 1 6  23 18 o 52.44167 5.320435  28.91943       3.715904  37.09442       7.431809  20.74444       7.431809  60.56059 6.135847  44.32274 8.693645  16.23785       10.64087 
1 1 1 6  23 19 o 70.87984 3.245152  50.97252       3.215065  42.10282       6.430130  59.84222       6.430130  64.62298 4.975112  77.13670 4.168010  -12.51372      6.490304 
1 1 1 6  23 20 o 82.58440 3.669408  68.95426       4.281368  65.46455       8.562737  72.44398       8.562737  80.47157 5.320349  84.69722 5.054910  -4.225647      7.338817 
1 1 1 6  23 21 o 111.7680 2.446459  125.6784       3.861310  117.8750       7.722619  133.4818       7.722619  108.2771 3.566138  115.2589 3.350120  -6.981781      4.892918 
1 1 1 6  23 22 o 87.84843 3.637102  78.48637       4.491398  88.27698       8.982796  68.69577       8.982796  93.42088 4.807702  82.27600 5.458941  11.14487       7.274203 
1 1 1 6  23 23 o 154.5100 2.345251  240.2413       5.121486  230.6123       10.24297  249.8703       10.24297  151.3940 3.382885  157.6260 3.249138  -6.231979      4.690502 
1 1 1 6  23 24 o 80.59496 4.153875  66.51469       4.717583  60.16534       9.435166  72.86404       9.435166  76.65591 6.154233  84.53400 5.580693  -7.878098      8.307751 
1 1 1 6  23 25 o 105.9298 3.613664  115.0961       5.347671  135.3559       10.69534  94.83634       10.69534  115.4926 4.630314  96.36700 5.549276  19.12564       7.227328 
1 1 1 6  23 26 f 76.98223 5.398311  63.23500       5.670794  81.49140       11.34159  44.97860       11.34159  88.83978 6.383170  65.12469 8.707595  23.71509       10.79662 
1 1 1 6  23 27 o 71.67801 5.702579  52.83047       8.174990  52.83047       8.174990  ?              ?         71.67801 5.702579  ?        ?         ?              ?        
1 1 1 6  23 28 o 79.52576 6.744767  66.07848       10.72766  66.07848       10.72766  ?              ?         79.52576 6.744767  ?        ?         ?              ?        
1 1 1 6  23 29 o 57.18085 14.65377  41.65044       16.83466  41.65044       16.83466  ?              ?         57.18085 14.65377  ?        ?         ?              ?        
1 1 1 6  23 30 o 40.69978 15.23113  21.00294       16.70542  21.00294       16.70542  ?              ?         40.69978 15.23113  ?        ?         ?              ?        
1 1 1 6  24 0  o 16.12520 10.02948  2.035670       6.333194  2.035670       6.333194  2.035670       6.333194  16.12520 10.02948  16.12520 10.02948  0.000000       0.000000 
1 1 1 6  24 1  o 191.0893 1.470733  365.4349       3.974402  362.1230       7.948804  368.7470       7.948804  190.2227 2.089342  191.9559 2.070477  -1.733215      2.941467 
1 1 1 6  24 2  o 69.80997 2.045631  48.80759       2.019513  49.24381       4.039027  48.37138       4.039027  70.12240 2.879983  69.49754 2.905878  0.6248550      4.091262 
1 1 1 6  24 3  o 132.6412 1.449133  176.2469       2.714226  165.0831       5.428452  187.4108       5.428452  128.4330 2.113341  136.8495 1.983365  -8.416580      2.898266 
1 1 1 6  24 4  o 169.3476 1.513289  287.3041       3.618968  305.1566       7.237936  269.4516       7.237936  174.6185 2.072499  164.0766 2.205657  10.54192       3.026578 
1 1 1 6  24 5  o 138.5351 1.410330  192.0800       2.762694  195.8443       5.525389  188.3156       5.525389  139.8937 1.974853  137.1764 2.013972  2.717270       2.820661 
1 1 1 6  24 6  o 149.4026 1.660689  223.5682       3.505875  213.0021       7.011751  234.1343       7.011751  145.8665 2.403482  152.9387 2.292340  -7.072235      3.321378 
1 1 1 6  24 7  o 100.5675 1.832354  101.3957       2.601133  108.5690       5.202266  94.22241       5.202266  104.1339 2.497873  97.00110 2.681551  7.132828       3.664708 
1 1 1 6  24 8  o 169.0896 1.725353  286.5285       4.119807  304.3488       8.239614  268.7084       8.239614  174.3590 2.362830  163.8201 2.514836  10.53891       3.450705 
1 1 1 6  24 9  o 132.6093 2.240133  176.2308       4.200588  173.0642       8.401175  179.3974       8.401175  131.4154 3.196420  133.8033 3.139375  -2.387924      4.480265 
1 1 1 6  24 10 o 131.7708 1.907478  173.9043       3.554343  176.4247       7.108687  171.3840       7.108687  132.7272 2.677932  130.8145 2.717087  1.912689       3.814955 
1 1 1 6  24 11 o 43.08331 6.301188  19.51658       3.780529  13.79731       7.561058  25.23584       7.561058  36.22426 10.07562  49.94235 7.569786  -13.71809      12.60238 
1 1 1 6  24 12 o 163.8694 1.897940  269.1123       4.394461  282.2472       8.788922  255.9774       8.788922  167.8771 2.617665  159.8617 2.748915  8.015457       3.795880 
1 1 1 6  24 13 o 86.09966 3.394883  74.68967       4.119807  81.71759       8.239614  67.66177       8.239614  90.18092 4.568380  82.01839 5.023029  8.162529       6.789766 
1 1 1 6  24 14 o 115.6760 2.693988  134.5642       4.394461  122.8510       8.788922  146.2774       8.788922  110.6131 3.972822  120.7389 3.639639  -10.12584      5.387976 
1 1 1 6  24 15 o 122.9809 2.304265  151.7058       4.006714  155.3895       8.013429  148.0222       8.013429  124.4785 3.218800  121.4833 3.298161  2.995255       4.608529 
1 1 1 6  24 16 o 140.3427 2.092034  197.4761       4.152120  198.3970       8.304239  196.5552       8.304239  140.6708 2.951658  140.0146 2.965491  0.6561890      4.184067 
1 1 1 6  24 17 o 141.9919 2.003549  202.1452       4.022871  205.4087       8.045741  198.8817       8.045741  143.1411 2.810422  140.8427 2.856285  2.298401       4.007099 
1 1 1 6  24 18 o 111.0256 2.202075  123.7235       3.457407  122.3664       6.914814  125.0806       6.914814  110.4145 3.131299  111.6368 3.097014  -1.222336      4.404149 
1 1 1 6  24 19 o 23.91339 7.120810  -0.5816199     4.345993  5.428452       8.691985  -6.591691      8.691985  27.84615 10.84238  19.98063 9.233985  7.865517       14.24162 
1 1 1 6  24 20 f 76.02243 3.536512  58.51741       3.796685  54.93076       7.593370  62.10407       7.593370  73.66349 5.154094  78.38138 4.843861  -4.717888      7.073024 
1 1 1 6  24 21 o 36.35876 7.964113  13.89425       4.685271  8.756610       9.370542  19.03189       9.370542  31.14734 11.45249  41.57018 11.07018  -10.42283      15.92823 
1 1 1 6  24 22 o 97.57475 3.452546  96.71046       4.749896  88.18002       9.499791  105.2409       9.499791  93.20351 5.096262  101.9460 4.659228  -8.742462      6.905092 
1 1 1 6  24 23 o 35.58739 7.410660  12.73101       4.539866  22.71549       9.079732  2.746538       9.079732  45.37673 10.24652  25.79806 10.70889  19.57868       14.82132 
1 1 1 6  24 24 o 125.0866 3.077806  158.5560       5.444608  158.3298       10.88922  158.7822       10.88922  124.9962 4.355821  125.1770 4.349528  -0.1808243     6.155613 
1 1 1 6  24 25 o 105.9957 3.728560  115.1284       5.573857  105.5317       11.14771  124.7251       11.14771  101.4688 5.493175  110.5227 5.043180  -9.053879      7.457120 
1 1 1 6  24 26 o 71.49899 6.213974  52.86278       8.885859  52.86278       8.885859  ?              ?         71.49899 6.213974  ?        ?         ?              ?        
1 1 1 6  24 27 o 184.1091 2.979049  345.0137       7.754931  337.0487       15.50986  352.9786       15.50986  181.9460 4.262216  186.2722 4.163225  -4.326218      5.958098 
1 1 1 6  24 28 o 54.01096 8.166152  31.34285       8.821234  31.34285       8.821234  ?              ?         54.01096 8.166152  ?        ?         ?              ?        
1 1 1 6  24 29 o 28.65566 13.41550  -7.657995      19.16114  -7.657995      19.16114  ?              ?         28.65566 13.41550  ?        ?         ?              ?        
1 1 1 6  25 0  o 104.5496 3.578840  109.8292       7.464121  109.8292       7.464121  109.8292       7.464121  104.5496 3.578840  104.5496 3.578840  0.000000       0.000000 
1 1 1 6  25 1  o 136.7539 1.420335  187.1846       2.746538  190.7713       5.493076  183.5980       5.493076  138.0653 1.989304  135.4426 2.027825  2.622696       2.840670 
1 1 1 6  25 2  o 50.25414 2.964666  25.39740       2.100294  27.72388       4.200588  23.07092       4.200588  52.56886 3.995320  47.93943 4.381141  4.629433       5.929332 
1 1 1 6  25 3  o 125.8456 1.619079  158.7499       2.875787  147.2144       5.751574  170.2854       5.751574  121.2624 2.371541  130.4288 2.204872  -9.166374      3.238158 
1 1 1 6  25 4  o 132.6674 1.558810  176.1985       2.924255  172.9027       5.848510  179.4943       5.848510  131.4253 2.225032  133.9096 2.183753  -2.484283      3.117619 
1 1 1 6  25 5  o 231.0219 1.810087  534.4764       5.913135  525.1381       11.82627  543.8146       11.82627  229.0009 2.582145  233.0430 2.537358  -4.042130      3.620174 
1 1 1 6  25 6  o 106.2092 2.044079  113.0120       3.069660  115.5808       6.139321  110.4431       6.139321  107.4185 2.857664  104.9999 2.923490  2.418655       4.088158 
1 1 1 6  25 7  o 210.2895 1.641122  442.7904       4.879144  430.3017       9.758288  455.2791       9.758288  207.3201 2.353435  213.2589 2.287897  -5.938797      3.282245 
1 1 1 6  25 8  o 33.49603 5.784470  11.84243       2.730382  13.63575       5.460764  10.04910       5.460764  36.00883 7.802389  30.98324 8.541844  5.025585       11.56894 
1 1 1 6  25 9  o 135.4641 1.644560  183.7272       3.150441  185.6337       6.300881  181.8208       6.300881  136.1678 2.313646  134.7605 2.337808  1.407318       3.289119 
1 1 1 6  25 10 o 31.79337 6.739993  9.322074       3.715904  17.22241       7.431809  1.421737       7.431809  40.31233 9.384772  23.27440 9.676572  17.03794       13.47999 
1 1 1 6  25 11 o 232.9442 1.888222  543.6046       6.220101  549.9862       12.44020  537.2228       12.44020  234.3140 2.654600  231.5745 2.686005  2.739563       3.776443 
1 1 1 6  25 12 o 36.32373 5.869185  13.57113       3.425095  2.584977       6.850189  24.55728       6.850189  23.41172 9.454952  49.23574 6.956522  -25.82402      11.73837 
1 1 1 6  25 13 o 67.30250 4.570468  45.85103       4.345993  43.55687       8.691985  48.14520       8.691985  65.59813 6.625178  69.00687 6.297914  -3.408737      9.140936 
1 1 1 6  25 14 o 168.9642 2.047923  286.7709       4.879144  261.4705       9.758288  312.0714       9.758288  161.4772 3.021568  176.4511 2.765154  -14.97385      4.095846 
1 1 1 6  25 15 o 169.4045 2.127119  288.0634       5.089174  270.8733       10.17835  305.2535       10.17835  164.3308 3.096908  174.4782 2.916797  -10.14737      4.254238 
1 1 1 6  25 16 o 124.5273 3.036736  156.1488       5.347671  157.9421       10.69534  154.3554       10.69534  125.2473 4.269689  123.8072 4.319353  1.440117       6.073471 
1 1 1 6  25 17 o 149.1626 1.947816  223.3420       4.103651  236.2992       8.207302  210.3848       8.207302  153.5059 2.673286  144.8193 2.833636  8.686615       3.895632 
1 1 1 6  25 18 o 101.6041 3.126220  104.3846       4.475242  114.7084       8.950483  94.06085       8.950483  106.6845 4.194837  96.52377 4.636414  10.16075       6.252439 
1 1 1 6  25 19 o 45.39920 5.560341  21.63303       3.473563  19.19345       6.947125  24.07260       6.947125  42.35837 8.499907  48.44003 7.170853  -6.081657      11.12068 
1 1 1 6  25 20 o 33.34777 8.130623  10.40453       4.911457  4.362149       9.822913  16.44692       9.822913  27.89278 11.29842  38.80276 11.69504  -10.90997      16.26125 
1 1 1 6  25 21 o 48.04399 6.927517  25.59127       4.636803  15.38061       9.273605  35.80193       9.273605  37.39750 11.38179  58.69048 7.900435  -21.29297      13.85503 
1 1 1 6  25 22 o 111.3690 3.272264  125.7915       5.153798  125.9530       10.30760  125.6299       10.30760  111.4416 4.624665  111.2965 4.630692  0.1450653      6.544527 
1 1 1 6  25 23 o 49.06854 7.967993  25.20353       7.819556  25.20353       7.819556  ?              ?         49.06854 7.967993  ?        ?         ?              ?        
1 1 1 6  25 24 o 94.95570 4.511850  93.28536       6.058540  94.35166       12.11708  92.21905       12.11708  95.51718 6.342880  94.39423 6.418337  1.122948       9.023701 
1 1 1 6  25 25 o 122.2186 3.542516  153.0306       6.107008  140.5581       12.21402  165.5032       12.21402  117.1161 5.214491  127.3212 4.796537  -10.20509      7.085032 
1 1 1 6  25 26 o 65.49809 7.449293  45.30172       9.758288  45.30172       9.758288  ?              ?         65.49809 7.449293  ?        ?         ?              ?        
1 1 1 6  25 27 o 56.00595 8.884914  34.25095       9.952163  34.25095       9.952163  ?              ?         56.00595 8.884914  ?        ?         ?              ?        
1 1 1 6  25 28 o 56.67877 8.779444  35.38188       9.952163  35.38188       9.952163  ?              ?         56.67877 8.779444  ?        ?         ?              ?        
1 1 1 6  25 29 o 41.78937 10.79168  21.35837       9.079732  21.35837       9.079732  ?              ?         41.78937 10.79168  ?        ?         ?              ?        
1 1 1 6  26 0  o 178.1678 3.021559  318.0168       10.75997  318.0168       10.75997  318.0168       10.75997  178.1678 3.021559  178.1678 3.021559  0.000000       0.000000 
1 1 1 6  26 1  o 211.0117 1.591847  445.7631       4.749896  438.8968       9.499791  452.6295       9.499791  209.3847 2.268502  212.6387 2.233787  -3.253998      3.183694 
1 1 1 6  26 2  o 88.34271 2.018557  78.21172       2.520353  75.06127       5.040706  81.36215       5.040706  86.55964 2.911695  90.12579 2.796484  -3.566154      4.037114 
1 1 1 6  26 3  o 178.9123 1.590135  320.4726       4.022871  326.2564       8.045741  314.6887       8.045741  180.5287 2.228383  177.2959 2.269015  3.232803       3.180270 
1 1 1 6  26 4  o 95.69385 1.838742  91.71821       2.488041  93.51155       4.976081  89.92488       4.976081  96.63087 2.574789  94.75683 2.625711  1.874039       3.677485 
1 1 1 6  26 5  o 17.20597 5.456732  -3.958247      2.891943  0.4523710      5.783886  -8.368864      5.783886  19.99979 8.437335  14.41216 6.922071  5.587628       10.91346 
1 1 1 6  26 6  o 55.99824 3.388109  31.90831       2.633445  38.90390       5.266891  24.91272       5.266891  62.24451 4.230808  49.75198 5.293147  12.49253       6.776219 
1 1 1 6  26 7  o 89.92770 2.350217  81.08750       2.988880  80.52203       5.977760  81.65296       5.977760  89.61331 3.335308  90.24210 3.312068  -0.6287918     4.700433 
1 1 1 6  26 8  o 63.47745 3.240227  40.51952       2.908099  39.51784       5.816198  41.52119       5.816198  62.68845 4.638972  64.26645 4.525066  -1.578003      6.480454 
1 1 1 6  26 9  o 76.61822 2.613703  58.98595       2.827319  55.06001       5.654637  62.91188       5.654637  74.05621 3.817801  79.18023 3.570739  -5.124023      5.227407 
1 1 1 6  26 10 o 88.27072 2.541387  78.29249       3.166597  83.78557       6.333194  72.79942       6.333194  91.38222 3.465223  85.15923 3.718443  6.222992       5.082773 
1 1 1 6  26 11 o 154.8640 1.847685  240.6129       4.039027  223.6328       8.078053  257.5930       8.078053  149.3817 2.703830  160.3462 2.518941  -10.96451      3.695370 
1 1 1 6  26 12 o 54.42458 5.778979  30.87432       4.281368  25.36509       8.562737  36.38355       8.562737  49.00512 9.077647  59.84404 7.154211  -10.83892      11.55796 
1 1 1 6  26 13 o 118.5642 2.916034  141.5760       4.879144  152.1259       9.758288  131.0260       9.758288  123.0133 3.966357  114.1152 4.275631  8.898079       5.832067 
1 1 1 6  26 14 o 168.6552 1.896840  285.2522       4.523710  280.2438       9.047421  290.2606       9.047421  167.1703 2.706048  170.1400 2.658817  -2.969604      3.793679 
1 1 1 6  26 15 o 52.09064 7.638286  29.11331       5.541545  35.02644       11.08309  23.20017       11.08309  58.14985 9.529767  46.03144 11.93973  12.11840       15.27657 
1 1 1 6  26 16 o 34.15977 7.613428  12.24633       4.103651  12.50483       8.207302  11.98783       8.207302  34.44408 10.75335  33.87547 10.78065  0.5686188      15.22686 
1 1 1 6  26 17 o 34.21429 8.365929  10.43684       5.315359  2.552665       10.63072  18.32102       10.63072  27.54119 11.51956  40.88739 12.13486  -13.34620      16.73186 
1 1 1 6  26 18 o 22.24471 6.778882  -0.3392783     3.909778  1.550986       7.819556  -2.229543      7.819556  23.54322 9.865393  20.94621 9.299838  2.597015       13.55776 
1 1 1 6  26 19 o 179.0791 1.894827  322.1205       4.798364  317.3382       9.596727  326.9026       9.596727  177.7438 2.699595  180.4143 2.659636  -2.670441      3.789654 
1 1 1 6  26 20 o 94.33844 3.457298  90.44189       4.604490  96.51659       9.208981  84.36720       9.208981  97.55807 4.719743  91.11880 5.053282  6.439262       6.914596 
1 1 1 6  26 21 o 91.15804 3.852458  84.90034       4.959925  89.82796       9.919850  79.97273       9.919850  93.86082 5.284340  88.45525 5.607270  5.405571       7.704916 
1 1 1 6  26 22 o 70.47837 5.284341  52.00650       5.250735  56.51406       10.50147  47.49895       10.50147  73.67620 7.126772  67.28054 7.804240  6.395660       10.56868 
1 1 1 6  26 23 o 60.70131 7.904877  38.83928       9.596727  38.83928       9.596727  ?              ?         60.70131 7.904877  ?        ?         ?              ?        
1 1 1 6  26 24 o 104.4513 3.937541  112.5273       5.800042  121.9786       11.60008  103.0760       11.60008  108.9755 5.322334  99.92699 5.804280  9.048546       7.875082 
1 1 1 6  26 25 o 64.14933 7.530361  43.52455       9.661352  43.52455       9.661352  ?              ?         64.14933 7.530361  ?        ?         ?              ?        
1 1 1 6  26 26 o 27.01961 11.46818  3.489719       10.79228  3.489719       10.79228  ?              ?         27.01961 11.46818  ?        ?         ?              ?        
1 1 1 6  26 27 o 88.60861 6.436288  82.88083       11.40621  82.88083       11.40621  ?              ?         88.60861 6.436288  ?        ?         ?              ?        
1 1 1 6  26 28 o 87.78803 6.478047  82.39615       11.37390  82.39615       11.37390  ?              ?         87.78803 6.478047  ?        ?         ?              ?        
1 1 1 6  27 0  o 36.78946 10.45360  16.57616       6.656316  16.57616       6.656316  16.57616       6.656316  36.78946 10.45360  36.78946 10.45360  0.000000       0.000000 
1 1 1 6  27 1  o 74.36641 2.550144  55.49623       2.681914  55.02770       5.363828  55.96475       5.363828  74.05139 3.621693  74.68142 3.591139  -0.6300278     5.100288 
1 1 1 6  27 2  o 108.8336 1.765390  118.7312       2.714226  112.3496       5.428452  125.1129       5.428452  105.9018 2.562965  111.7655 2.428501  -5.863693      3.530780 
1 1 1 6  27 3  o 112.8821 1.875480  127.8110       2.988880  136.4222       5.977760  119.1998       5.977760  116.6963 2.561246  109.0678 2.740386  7.628487       3.750959 
1 1 1 6  27 4  o 96.88229 2.101287  94.15779       2.875787  89.02015       5.751574  99.29543       5.751574  94.23081 3.051854  99.53378 2.889257  -5.302971      4.202573 
1 1 1 6  27 5  o 185.1503 1.629108  343.3334       4.265213  349.2627       8.530425  337.4041       8.530425  186.7515 2.283897  183.5491 2.323745  3.202438       3.258216 
1 1 1 6  27 6  o 157.4764 1.632957  248.4325       3.635124  256.8175       7.270248  240.0474       7.270248  160.1387 2.269984  154.8141 2.348057  5.324600       3.265914 
1 1 1 6  27 7  o 35.84757 6.337354  13.66807       3.215065  15.25136       6.430130  12.08477       6.430130  37.90495 8.666763  33.79018 9.248538  4.114769       12.67471 
1 1 1 6  27 8  o 89.75645 2.422370  80.94211       3.069660  75.54596       6.139321  86.33824       6.139321  86.75047 3.538494  92.76244 3.309163  -6.011978      4.844739 
1 1 1 6  27 9  o 195.8410 1.745172  384.4184       4.830676  399.4113       9.661352  369.4255       9.661352  199.6688 2.419345  192.0132 2.515805  7.655624       3.490344 
1 1 1 6  27 10 o 64.64145 3.907511  42.23206       3.570500  40.77802       7.140999  43.68612       7.140999  63.51674 5.621353  65.76615 5.429084  -2.249413      7.815022 
1 1 1 6  27 11 o 83.52708 2.835772  70.48910       3.328158  79.64960       6.656316  61.32858       6.656316  89.01064 3.739056  78.04353 4.264490  10.96712       5.671545 
1 1 1 6  27 12 o 64.74374 4.065631  42.61981       3.699748  37.25598       7.399497  47.98363       7.399497  60.60138 6.105056  68.88609 5.370821  -8.284714      8.131262 
1 1 1 6  27 13 o 120.6309 2.511199  146.3420       4.281368  152.2875       8.562737  140.3966       8.562737  123.0952 3.478096  118.1665 3.623164  4.928627       5.022397 
1 1 1 6  27 14 o 82.73276 4.331413  69.72975       5.056861  64.52749       10.11372  74.93202       10.11372  79.58874 6.353740  85.87677 5.888509  -6.288033      8.662827 
1 1 1 6  27 15 o 57.37154 6.968576  35.02644       5.525389  32.73227       11.05078  37.32061       11.05078  54.93437 10.43530  59.80870 9.238437  -4.874332      13.93715 
1 1 1 6  27 16 o 78.41296 4.092248  62.70184       4.523710  57.06337       9.047421  68.34033       9.047421  74.81759 6.046319  82.00833 5.516159  -7.190742      8.184497 
1 1 1 6  27 17 o 108.8094 4.024070  121.3647       6.139321  103.4637       12.27864  139.2656       12.27864  100.5836 6.103702  117.0352 5.245702  -16.45167      8.048141 
1 1 1 6  27 18 o 77.02333 4.627890  60.92468       5.040706  60.13303       10.08141  61.71633       10.08141  76.50943 6.588346  77.53724 6.501012  -1.027809      9.255779 
1 1 1 6  27 19 o 23.49189 10.00766  0.9693664      8.271927  0.9693664      8.271927  ?              ?         23.49189 10.00766  ?        ?         ?              ?        
1 1 1 6  27 20 o 34.97117 10.79640  13.50651       8.304239  13.50651       8.304239  ?              ?         34.97117 10.79640  ?        ?         ?              ?        
1 1 1 6  27 21 o 102.9380 3.884078  109.6192       5.573857  130.3152       11.14771  88.92322       11.14771  112.9907 4.933025  92.88538 6.000791  20.10528       7.768155 
1 1 1 6  27 22 o 78.86905 6.104448  64.30131       9.629039  64.30131       9.629039  ?              ?         78.86905 6.104448  ?        ?         ?              ?        
1 1 1 6  27 23 f 51.96430 9.357602  30.05036       9.370542  30.05036       9.370542  ?              ?         51.96430 9.357602  ?        ?         ?              ?        
1 1 1 6  27 24 o 87.35899 5.973538  79.29417       10.43684  79.29417       10.43684  ?              ?         87.35899 5.973538  ?        ?         ?              ?        
1 1 1 6  27 25 o 100.2330 5.480309  104.1423       10.98615  104.1423       10.98615  ?              ?         100.2330 5.480309  ?        ?         ?              ?        
1 1 1 6  27 26 o 48.90952 11.48140  29.01637       11.05078  29.01637       11.05078  ?              ?         48.90952 11.48140  ?        ?         ?              ?        
1 1 1 6  27 27 o 30.96294 12.32986  10.11372       11.43852  10.11372       11.43852  ?              ?         30.96294 12.32986  ?        ?         ?              ?        
1 1 1 6  28 0  o 87.55893 4.602906  77.54931       8.013429  77.54931       8.013429  77.54931       8.013429  87.55893 4.602906  87.55893 4.602906  0.000000       0.000000 
1 1 1 6  28 1  o 138.8833 1.760534  193.2755       3.457407  196.9429       6.914814  189.6081       6.914814  140.2036 2.465990  137.5629 2.513327  2.640656       3.521068 
1 1 1 6  28 2  o 65.35747 2.872238  42.99140       2.649601  46.07722       5.299203  39.90559       5.299203  67.71819 3.912688  62.99674 4.205934  4.721443       5.744476 
1 1 1 6  28 3  o 100.6693 2.177186  101.9450       3.085816  90.89425       6.171633  112.9958       6.171633  95.18061 3.242064  106.1579 2.906817  -10.97732      4.354373 
1 1 1 6  28 4  o 123.6434 1.894896  153.2730       3.312002  148.1838       6.624004  158.3622       6.624004  121.5854 2.724014  125.7014 2.634818  -4.116005      3.789791 
1 1 1 6  28 5  o 57.52424 4.047434  33.54008       3.279690  36.93286       6.559380  30.14730       6.559380  60.47324 5.423374  54.57523 6.009484  5.898006       8.094868 
1 1 1 6  28 6  o 26.28144 6.673728  5.735418       3.263534  2.617289       6.527067  8.853546       6.527067  22.92001 9.240454  29.64287 9.631645  -6.722862      13.34746 
1 1 1 6  28 7  o 134.9979 2.107316  182.8710       4.022871  180.1729       8.045741  185.5690       8.045741  133.9986 3.002173  135.9972 2.958054  -1.998596      4.214633 
1 1 1 6  28 8  o 62.54650 3.714251  40.08330       3.215065  49.47000       6.430130  30.69660       6.430130  70.05028 4.589654  55.04272 5.841036  15.00756       7.428501 
1 1 1 6  28 9  o 79.79845 3.382570  64.30131       3.812841  67.85564       7.625682  60.74696       7.625682  82.02552 4.648360  77.57137 4.915269  4.454155       6.765140 
1 1 1 6  28 10 o 75.67551 3.247972  57.80655       3.473563  60.29459       6.947125  55.31851       6.947125  77.31940 4.492486  74.03162 4.691999  3.287781       6.495944 
1 1 1 6  28 11 o 77.59251 3.180972  60.95699       3.473563  54.09064       6.947125  67.82333       6.947125  73.16789 4.747387  82.01714 4.235168  -8.849243      6.361944 
1 1 1 6  28 12 o 58.17934 4.413568  34.67101       3.602812  39.58246       7.205624  29.75955       7.205624  62.40030 5.773709  53.95838 6.677021  8.441925       8.827135 
1 1 1 6  28 13 o 121.4621 2.115148  148.6039       3.618968  133.4818       7.237936  163.7260       7.237936  115.2371 3.140454  127.6872 2.834245  -12.45006      4.230295 
1 1 1 6  28 14 o 65.47003 4.716975  43.94461       4.362149  41.52119       8.724298  46.36803       8.724298  63.61925 6.856649  67.32082 6.479643  -3.701569      9.433950 
1 1 1 6  28 15 o 84.59960 4.200020  73.59106       4.976081  62.03945       9.952163  85.14268       9.952163  77.77238 6.398263  91.42683 5.442692  -13.65445      8.400040 
1 1 1 6  28 16 o 131.3249 3.237842  174.8091       6.010072  168.2174       12.02014  181.4008       12.02014  128.8152 4.665656  133.8345 4.490674  -5.019363      6.475685 
1 1 1 6  28 17 o 73.71135 5.961716  55.67395       8.788922  55.67395       8.788922  ?              ?         73.71135 5.961716  ?        ?         ?              ?        
1 1 1 6  28 18 o 66.19984 5.526772  46.10953       5.121486  38.87159       10.24297  53.34747       10.24297  60.73311 8.432774  71.66658 7.146268  -10.93347      11.05354 
1 1 1 6  28 19 o 21.71793 10.11558  -7.657995      10.69534  -7.657995      10.69534  ?              ?         21.71793 10.11558  ?        ?         ?              ?        
1 1 1 6  28 20 o 62.66639 5.228126  41.23038       4.620646  44.59085       9.241293  37.86992       9.241293  65.34763 7.070871  59.98515 7.702984  5.362480       10.45625 
1 1 1 6  28 21 o 161.8433 2.569834  265.3479       5.880823  271.0349       11.76165  259.6609       11.76165  163.6003 3.594630  160.0864 3.673531  3.513855       5.139668 
1 1 1 6  28 22 o 37.70918 12.42209  16.54385       10.85690  16.54385       10.85690  ?              ?         37.70918 12.42209  ?        ?         ?              ?        
1 1 1 6  28 23 o 25.69283 11.13512  1.615611       10.56609  1.615611       10.56609  ?              ?         25.69283 11.13512  ?        ?         ?              ?        
1 1 1 6  28 24 o 42.43510 12.79871  22.71549       11.76165  22.71549       11.76165  ?              ?         42.43510 12.79871  ?        ?         ?              ?        
1 1 1 6  28 25 o 41.27349 13.17229  22.36005       12.24633  22.36005       12.24633  ?              ?         41.27349 13.17229  ?        ?         ?              ?        
1 1 1 6  28 26 o 68.00769 8.623534  51.47336       11.72933  51.47336       11.72933  ?              ?         68.00769 8.623534  ?        ?         ?              ?        
1 1 1 6  29 0  o 50.67084 7.760289  27.20688       7.464121  27.20688       7.464121  27.20688       7.464121  50.67084 7.760289  50.67084 7.760289  0.000000       0.000000 
1 1 1 6  29 1  o 71.00436 2.928971  50.76249       2.940411  49.47000       5.880823  52.05498       5.880823  70.09422 4.194942  71.91451 4.088760  -1.820290      5.857943 
1 1 1 6  29 2  o 92.13721 2.037140  85.27194       2.649601  91.18507       5.299203  79.35880       5.299203  95.34608 2.778931  88.92833 2.979480  6.417755       4.074280 
1 1 1 6  29 3  o 109.9053 2.182842  121.2516       3.392782  121.3000       6.785565  121.2031       6.785565  109.9274 3.086386  109.8833 3.087624  0.4409790E-01  4.365685 
1 1 1 6  29 4  o 97.96571 2.332362  96.40348       3.231221  97.42132       6.462442  95.38566       6.462442  98.48519 3.280921  97.44622 3.315902  1.038971       4.664724 
1 1 1 6  29 5  o 133.7785 2.062691  179.8821       3.893622  193.7764       7.787243  165.9879       7.787243  138.9715 2.801741  128.5855 3.028041  10.38600       4.125383 
1 1 1 6  29 6  o 93.24908 2.537452  87.48532       3.344314  84.07639       6.688628  90.89425       6.688628  91.42121 3.658138  95.07695 3.517482  -3.655739      5.074904 
1 1 1 6  29 7  o 106.6361 2.410711  114.3368       3.635124  112.4465       7.270248  116.2270       7.270248  105.7497 3.437478  107.5224 3.380807  -1.772644      4.821422 
1 1 1 6  29 8  o 30.44258 5.081048  8.094210       2.908099  19.74276       5.816198  -3.554343      5.816198  43.96383 6.614754  16.92134 7.714482  27.04249       10.16210 
1 1 1 6  29 9  o 46.50242 6.307813  22.95783       4.055182  25.72052       8.110365  20.19513       8.110365  49.87502 8.130691  43.12983 9.646030  6.745186       12.61563 
1 1 1 6  29 10 o 36.30255 6.185513  12.40789       4.071339  27.14226       8.142678  -2.326479      8.142678  51.25312 7.943593  21.35197 9.483755  29.90115       12.37103 
1 1 1 6  29 11 o 34.83240 7.526216  12.86026       4.168275  16.86698       8.336551  8.853546       8.336551  39.20023 10.44270  30.46457 10.84093  8.735655       15.05243 
1 1 1 6  29 12 o 27.36520 7.552649  5.347671       4.265213  3.231221       8.530425  7.464121       8.530425  25.56436 10.46783  29.16604 10.89012  -3.601677      15.10530 
1 1 1 6  29 13 o 97.72783 2.867306  96.56506       3.958246  91.24969       7.916492  101.8804       7.916492  95.00835 4.166209  100.4473 3.940620  -5.438942      5.734613 
1 1 1 6  29 14 o 53.63384 5.763092  30.06651       4.362149  27.91775       8.724298  32.21527       8.724298  51.63066 8.448756  55.63702 7.840371  -4.006355      11.52618 
1 1 1 6  29 15 o 94.51314 2.901095  90.39342       3.877466  91.41125       7.754931  89.37559       7.754931  95.05159 4.079328  93.97468 4.126075  1.076912       5.802190 
1 1 1 6  29 16 o 120.6635 2.708008  147.2791       4.620646  145.0495       9.241293  149.5086       9.241293  119.7397 3.858911  121.5874 3.800268  -1.847733      5.416016 
1 1 1 6  29 17 o 44.95638 10.00068  22.65086       8.756610  22.65086       8.756610  ?              ?         44.95638 10.00068  ?        ?         ?              ?        
1 1 1 6  29 18 o 26.18731 10.91729  3.231221       9.499791  3.231221       9.499791  ?              ?         26.18731 10.91729  ?        ?         ?              ?        
1 1 1 6  29 19 o 80.31728 7.100721  67.66177       11.40621  67.66177       11.40621  ?              ?         80.31728 7.100721  ?        ?         ?              ?        
1 1 1 6  29 20 o 99.27706 4.767781  103.1406       6.688628  107.6643       13.37726  98.61687       13.37726  101.5554 6.586188  96.99873 6.895584  4.556656       9.535562 
1 1 1 6  29 21 o 67.10764 8.787343  49.08225       11.79396  49.08225       11.79396  ?              ?         67.10764 8.787343  ?        ?         ?              ?        
1 1 1 6  29 22 o 26.84838 11.46127  3.263534       10.88922  3.263534       10.88922  ?              ?         26.84838 11.46127  ?        ?         ?              ?        
1 1 1 6  29 23 o 25.99415 11.71639  -1.227864      12.86026  -1.227864      12.86026  ?              ?         25.99415 11.71639  ?        ?         ?              ?        
1 1 1 6  29 24 o 37.73858 13.56727  18.87033       13.08645  18.87033       13.08645  ?              ?         37.73858 13.56727  ?        ?         ?              ?        
1 1 1 6  30 0  o 53.74240 7.967412  30.53504       8.207302  30.53504       8.207302  30.53504       8.207302  53.74240 7.967412  53.74240 7.967412  0.000000       0.000000 
1 1 1 6  30 1  o 119.9205 2.080402  144.6133       3.522031  134.7742       7.044063  154.4524       7.044063  115.8182 3.041000  124.0229 2.839824  -8.204666      4.160803 
1 1 1 6  30 2  o 100.3498 2.144138  101.2988       3.037348  94.28703       6.074697  108.3105       6.074697  96.85617 3.135936  103.8435 2.924929  -6.987312      4.288276 
1 1 1 6  30 3  o 45.00106 5.570353  21.60071       3.392782  15.83298       6.785565  27.36844       6.785565  38.26285 9.006389  51.73927 6.557462  -13.47642      11.14071 
1 1 1 6  30 4  o 52.94599 4.428132  28.62862       3.312002  27.10995       6.624004  30.14730       6.624004  51.51182 6.429596  54.38017 6.090459  -2.868351      8.856264 
1 1 1 6  30 5  o 56.18198 4.573874  32.34452       3.618968  35.67268       7.237936  29.01637       7.237936  59.14393 6.118917  53.22004 6.800010  5.923893       9.147747 
1 1 1 6  30 6  o 122.9529 2.165099  151.9482       3.764373  149.6056       7.528745  154.2908       7.528745  122.0003 3.085544  123.9056 3.038098  -1.905304      4.330199 
1 1 1 6  30 7  o 96.37404 3.007733  94.01239       4.087495  85.85355       8.174990  102.1712       8.174990  92.14114 4.436124  100.6069 4.062836  -8.465805      6.015466 
1 1 1 6  30 8  o 50.02797 5.171805  26.36677       3.522031  31.11666       7.044063  21.61687       7.044063  55.09327 6.392852  44.96266 8.131526  10.13062       10.34361 
1 1 1 6  30 9  f 44.88502 7.014838  22.18233       4.345993  19.29039       8.691985  25.07428       8.691985  41.72099 10.43345  48.04905 9.379491  -6.328053      14.02968 
1 1 1 6  30 10 o 98.31537 2.778513  97.63135       3.861310  101.1372       7.722619  94.12548       7.722619  100.0983 3.857516  96.53239 4.000015  3.565956       5.557027 
1 1 1 6  30 11 o 81.32881 4.090112  67.93643       4.669115  58.58205       9.338230  77.29082       9.338230  75.57784 6.177888  87.07977 5.361882  -11.50193      8.180224 
1 1 1 6  30 12 o 144.7604 2.282883  211.2249       4.669115  200.6589       9.338230  221.7910       9.338230  141.1109 3.308826  148.4100 3.146093  -7.299026      4.565767 
1 1 1 6  30 13 o 90.16756 3.681958  83.07469       4.685271  77.00001       9.370542  89.14940       9.370542  86.79900 5.397840  93.53613 5.009049  -6.737122      7.363915 
1 1 1 6  30 14 o 37.08836 11.63784  15.50986       9.596727  15.50986       9.596727  ?              ?         37.08836 11.63784  ?        ?         ?              ?        
1 1 1 6  30 15 o 58.27101 8.290017  35.96350       9.661352  35.96350       9.661352  ?              ?         58.27101 8.290017  ?        ?         ?              ?        
1 1 1 6  30 16 o 49.48718 10.47449  27.72388       10.04910  27.72388       10.04910  ?              ?         49.48718 10.47449  ?        ?         ?              ?        
1 1 1 6  30 17 o 24.37627 10.39801  1.647923       8.950483  1.647923       8.950483  ?              ?         24.37627 10.39801  ?        ?         ?              ?        
1 1 1 6  30 18 o 101.8397 4.128738  107.3089       5.945447  109.3768       11.89089  105.2409       11.89089  102.8550 5.780417  100.8244 5.896836  2.030624       8.257476 
1 1 1 6  30 19 o 58.60615 9.235031  37.74067       10.82459  37.74067       10.82459  ?              ?         58.60615 9.235031  ?        ?         ?              ?        
1 1 1 6  30 20 o 21.38089 9.989640  -6.914814      10.53378  -6.914814      10.53378  ?              ?         21.38089 9.989640  ?        ?         ?              ?        
1 1 1 6  30 21 o 33.33348 12.63851  12.27864       11.60008  12.27864       11.60008  ?              ?         33.33348 12.63851  ?        ?         ?              ?        
1 1 1 6  30 22 o 41.82933 13.30662  23.55560       12.50483  23.55560       12.50483  ?              ?         41.82933 13.30662  ?        ?         ?              ?        
1 1 1 6  31 0  o 32.25861 15.08379  16.18842       10.79228  16.18842       10.79228  16.18842       10.79228  32.25861 15.08379  32.25861 15.08379  0.000000       0.000000 
1 1 1 6  31 1  o 37.73499 6.549619  15.57449       3.473563  16.28536       6.947125  14.86362       6.947125  38.62503 9.126713  36.84496 9.396443  1.780064       13.09924 
1 1 1 6  31 2  o 59.89761 4.939544  37.40139       4.103651  29.24255       8.207302  45.56022       8.207302  53.08696 7.730054  66.70827 6.151639  -13.62130      9.879088 
1 1 1 6  31 3  o 30.56473 6.557335  8.756610       3.570500  0.6785564      7.140999  16.83466       7.140999  21.87470 9.307947  39.25476 9.238869  -17.38006      13.11467 
1 1 1 6  31 4  o 72.09909 3.227972  52.78201       3.279690  57.83886       6.559380  47.72514       6.559380  75.60597 4.337871  68.59220 4.781432  7.013771       6.455945 
1 1 1 6  31 5  o 62.47687 4.849946  40.22871       4.281368  42.13512       8.562737  38.32228       8.562737  64.00257 6.689370  60.95116 7.024261  3.051407       9.699892 
1 1 1 6  31 6  o 81.50136 3.274916  67.48406       3.764373  61.81327       7.528745  73.15485       7.528745  78.02240 4.824734  84.98032 4.429700  -6.957916      6.549832 
1 1 1 6  31 7  f 77.38190 4.165343  61.32858       4.556022  59.13135       9.112044  63.52581       9.112044  75.96217 5.997752  78.80164 5.781634  -2.839462      8.330686 
1 1 1 6  31 8  o 84.58409 3.543051  73.04176       4.216744  64.72137       8.433488  81.36215       8.433488  79.66568 5.293050  89.50251 4.711314  -9.836830      7.086103 
1 1 1 6  31 9  o 38.16816 11.23445  16.31767       9.144357  16.31767       9.144357  ?              ?         38.16816 11.23445  ?        ?         ?              ?        
1 1 1 6  31 10 o 53.32011 5.609204  29.90496       4.216744  27.33613       8.433488  32.47377       8.433488  50.91124 8.282540  55.72898 7.566519  -4.817734      11.21841 
1 1 1 6  31 11 o 38.75862 11.55841  17.12547       9.629039  17.12547       9.629039  ?              ?         38.75862 11.55841  ?        ?         ?              ?        
1 1 1 6  31 12 o 74.23545 5.165412  58.37201       5.299203  44.72010       10.59841  72.02392       10.59841  65.04044 8.147551  83.43046 6.351641  -18.39001      10.33082 
1 1 1 6  31 13 o 26.48398 10.71545  4.556022       8.821234  4.556022       8.821234  ?              ?         26.48398 10.71545  ?        ?         ?              ?        
1 1 1 6  31 14 o 38.23399 11.40226  16.86698       9.370542  16.86698       9.370542  ?              ?         38.23399 11.40226  ?        ?         ?              ?        
1 1 1 6  31 15 o 26.60456 10.66594  5.137642       8.627361  5.137642       8.627361  ?              ?         26.60456 10.66594  ?        ?         ?              ?        
1 1 1 6  31 16 o 39.01720 12.41784  17.99790       10.88922  17.99790       10.88922  ?              ?         39.01720 12.41784  ?        ?         ?              ?        
1 1 1 6  31 17 o 31.02055 12.30116  8.821234       11.34159  8.821234       11.34159  ?              ?         31.02055 12.30116  ?        ?         ?              ?        
1 1 1 6  31 18 o 29.91265 12.25458  7.140999       11.69702  7.140999       11.69702  ?              ?         29.91265 12.25458  ?        ?         ?              ?        
1 1 1 6  31 19 o 96.16899 6.467886  97.67982       12.44020  97.67982       12.44020  ?              ?         96.16899 6.467886  ?        ?         ?              ?        
1 1 1 6  31 20 o 40.29614 13.60435  21.93999       13.02182  21.93999       13.02182  ?              ?         40.29614 13.60435  ?        ?         ?              ?        
1 1 1 6  31 21 o 30.24426 12.46746  8.142678       12.18170  8.142678       12.18170  ?              ?         30.24426 12.46746  ?        ?         ?              ?        
1 1 1 6  32 0  o 20.80319 13.10081  3.586656       11.21234  3.586656       11.21234  3.586656       11.21234  20.80319 13.10081  20.80319 13.10081  0.000000       0.000000 
1 1 1 6  32 1  o 35.26150 6.802356  13.58729       3.699748  7.528745       7.399497  19.64583       7.399497  28.18643 10.19512  42.33657 9.008204  -14.15014      13.60471 
1 1 1 6  32 2  o 109.3223 2.823459  121.0092       4.362149  126.1792       8.724298  115.8393       8.724298  111.6869 3.905696  106.9578 4.078384  4.729088       5.646918 
1 1 1 6  32 3  f 25.94413 9.892914  5.557701       7.140999  5.557701       7.140999  ?              ?         25.94413 9.892914  ?        ?         ?              ?        
1 1 1 6  32 4  o 26.37895 10.14505  5.654637       7.561058  5.654637       7.561058  ?              ?         26.37895 10.14505  ?        ?         ?              ?        
1 1 1 6  32 5  o 33.50178 10.88516  12.24633       8.336551  12.24633       8.336551  ?              ?         33.50178 10.88516  ?        ?         ?              ?        
1 1 1 6  32 6  o 79.86717 4.313454  66.24005       4.814519  54.89845       9.629039  77.58163       9.629039  72.76688 6.616361  86.96745 5.536002  -14.20057      8.626908 
1 1 1 6  32 7  o 22.45108 10.08970  -2.843475      9.467479  -2.843475      9.467479  ?              ?         22.45108 10.08970  ?        ?         ?              ?        
1 1 1 6  32 8  o 44.67595 10.13872  22.45699       8.853546  22.45699       8.853546  ?              ?         44.67595 10.13872  ?        ?         ?              ?        
1 1 1 6  32 9  o 29.31661 10.53163  8.530425       7.884180  8.530425       7.884180  ?              ?         29.31661 10.53163  ?        ?         ?              ?        
1 1 1 6  32 10 o 34.59984 10.89516  13.44188       8.401175  13.44188       8.401175  ?              ?         34.59984 10.89516  ?        ?         ?              ?        
1 1 1 6  32 11 f 59.37227 8.217884  37.57911       9.758288  37.57911       9.758288  ?              ?         59.37227 8.217884  ?        ?         ?              ?        
1 1 1 6  32 12 o 51.86843 9.795461  30.21192       9.790600  30.21192       9.790600  ?              ?         51.86843 9.795461  ?        ?         ?              ?        
1 1 1 6  32 13 o 77.55569 4.692684  63.60659       5.040706  77.77550       10.08141  49.43769       10.08141  86.69035 5.814609  68.42103 7.367188  18.26933       9.385368 
1 1 1 6  32 14 o 64.35094 8.736974  45.07554       11.24465  45.07554       11.24465  ?              ?         64.35094 8.736974  ?        ?         ?              ?        
1 1 1 6  32 15 o 32.40880 12.38515  10.82459       11.21234  10.82459       11.21234  ?              ?         32.40880 12.38515  ?        ?         ?              ?        
1 1 1 6  32 16 f 39.53830 12.06032  19.25808       10.40453  19.25808       10.40453  ?              ?         39.53830 12.06032  ?        ?         ?              ?        
1 1 1 6  32 17 o 71.98606 7.473647  55.80319       10.75997  55.80319       10.75997  ?              ?         71.98606 7.473647  ?        ?         ?              ?        
1 1 1 6  32 18 o 23.47650 10.65919  -1.744860      10.85690  -1.744860      10.85690  ?              ?         23.47650 10.65919  ?        ?         ?              ?        
1 1 1 6  33 0  o 29.12340 16.78979  13.53882       15.44524  13.53882       15.44524  13.53882       15.44524  29.12340 16.78979  29.12340 16.78979  0.000000       0.000000 
1 1 1 6  33 1  o 70.67895 4.801742  52.42657       4.733739  42.84600       9.467479  62.00713       9.467479  63.90142 7.407878  77.45647 6.111483  -13.55506      9.603483 
1 1 1 6  33 2  o 55.87607 7.315288  32.73227       8.174990  32.73227       8.174990  ?              ?         55.87607 7.315288  ?        ?         ?              ?        
1 1 1 6  33 3  o 47.10386 8.546582  24.26647       7.754931  24.26647       7.754931  ?              ?         47.10386 8.546582  ?        ?         ?              ?        
1 1 1 6  33 4  o 23.22340 10.13890  -0.1292489     8.885859  -0.1292489     8.885859  ?              ?         23.22340 10.13890  ?        ?         ?              ?        
1 1 1 6  33 5  o 100.1756 3.307099  102.8821       4.652959  116.4855       9.305918  89.27864       9.305918  106.9654 4.349966  93.38581 4.982512  13.57961       6.614198 
1 1 1 6  33 6  o 102.0114 3.600268  106.8080       5.186110  113.4159       10.37222  100.2002       10.37222  105.2502 4.927412  98.77262 5.250555  6.477562       7.200535 
1 1 1 6  33 7  o 51.04636 9.128227  28.88712       8.982796  28.88712       8.982796  ?              ?         51.04636 9.128227  ?        ?         ?              ?        
1 1 1 6  33 8  o 20.71067 9.439014  -3.974402      8.691985  -3.974402      8.691985  ?              ?         20.71067 9.439014  ?        ?         ?              ?        
1 1 1 6  33 9  o 26.34820 11.30676  2.067982       10.69534  2.067982       10.69534  ?              ?         26.34820 11.30676  ?        ?         ?              ?        
1 1 1 6  33 10 o 66.87735 7.802974  47.75745       10.43684  47.75745       10.43684  ?              ?         66.87735 7.802974  ?        ?         ?              ?        
1 1 1 6  33 11 o 27.61594 11.39220  5.137642       10.17835  5.137642       10.17835  ?              ?         27.61594 11.39220  ?        ?         ?              ?        
1 1 1 6  33 12 o 28.73453 11.59010  6.688628       10.27528  6.688628       10.27528  ?              ?         28.73453 11.59010  ?        ?         ?              ?        
1 1 1 6  33 13 o 19.27592 9.229121  -10.82459      10.08141  -10.82459      10.08141  ?              ?         19.27592 9.229121  ?        ?         ?              ?        
1 1 1 6  33 14 o 92.17287 5.854370  88.89090       10.79228  88.89090       10.79228  ?              ?         92.17287 5.854370  ?        ?         ?              ?        
1 1 1 6  33 15 o 23.75984 10.70557  -1.098615      10.72766  -1.098615      10.72766  ?              ?         23.75984 10.70557  ?        ?         ?              ?        
1 1 1 6  33 16 o 57.91266 10.88968  40.51952       12.14939  40.51952       12.14939  ?              ?         57.91266 10.88968  ?        ?         ?              ?        
1 1 1 6  34 0  o 31.75756 16.51371  17.19010       13.47419  17.19010       13.47419  17.19010       13.47419  31.75756 16.51371  31.75756 16.51371  0.000000       0.000000 
1 1 1 6  34 1  o 80.82169 4.297266  67.88797       4.911457  68.69577       9.822913  67.08015       9.822913  81.32143 6.039560  80.32195 6.114713  0.9994888      8.594533 
1 1 1 6  34 2  o 28.89614 11.46426  6.947125       9.855226  6.947125       9.855226  ?              ?         28.89614 11.46426  ?        ?         ?              ?        
1 1 1 6  34 3  o 139.9763 2.628493  199.3340       5.186110  217.7197       10.37222  180.9484       10.37222  146.5437 3.538951  133.4089 3.887380  13.13483       5.256985 
1 1 1 6  34 4  o 74.37024 6.451994  57.93580       9.596727  57.93580       9.596727  ?              ?         74.37024 6.451994  ?        ?         ?              ?        
1 1 1 6  34 5  o 22.61199 10.06162  -1.292489      9.208981  -1.292489      9.208981  ?              ?         22.61199 10.06162  ?        ?         ?              ?        
1 1 1 6  34 6  o 36.85290 12.10377  16.12379       10.30760  16.12379       10.30760  ?              ?         36.85290 12.10377  ?        ?         ?              ?        
1 1 1 6  34 7  o 45.19067 10.69877  23.97566       9.532103  23.97566       9.532103  ?              ?         45.19067 10.69877  ?        ?         ?              ?        
1 1 1 6  34 8  o 48.98228 11.47037  28.79018       11.05078  28.79018       11.05078  ?              ?         48.98228 11.47037  ?        ?         ?              ?        
1 1 1 6  34 9  o 27.25196 11.25572  5.234579       9.952163  5.234579       9.952163  ?              ?         27.25196 11.25572  ?        ?         ?              ?        
1 1 1 6  34 10 o 93.09164 5.553618  90.24801       10.33991  90.24801       10.33991  ?              ?         93.09164 5.553618  ?        ?         ?              ?        
1 1 1 6  34 11 o 120.1344 3.258554  149.1532       5.509233  165.6001       11.01847  132.7063       11.01847  126.9796 4.338675  113.2892 4.862982  13.69043       6.517108 
1 1 1 6  34 12 o 25.66156 11.41084  0.9693664      11.82627  0.9693664      11.82627  ?              ?         25.66156 11.41084  ?        ?         ?              ?        
1 1 1 6  34 13 o 25.86590 11.53180  0.6139321      12.14939  0.6139321      12.14939  ?              ?         25.86590 11.53180  ?        ?         ?              ?        
1 1 1 6  35 0  o 35.04825 17.69972  22.03693       15.21905  22.03693       15.21905  22.03693       15.21905  35.04825 17.69972  35.04825 17.69972  0.000000       0.000000 
1 1 1 6  35 1  o 85.64283 6.923278  78.06631       11.85858  78.06631       11.85858  ?              ?         85.64283 6.923278  ?        ?         ?              ?        
1 1 1 6  35 2  o 45.21877 10.93083  24.49266       9.790600  24.49266       9.790600  ?              ?         45.21877 10.93083  ?        ?         ?              ?        
1 1 1 6  35 3  o 74.29669 6.458382  58.29123       9.596727  58.29123       9.596727  ?              ?         74.29669 6.458382  ?        ?         ?              ?        
1 1 1 6  35 4  o 14.69808 7.349020  -23.07092      9.144357  -23.07092      9.144357  ?              ?         14.69808 7.349020  ?        ?         ?              ?        
1 1 1 6  35 5  o 80.83332 6.195951  68.85733       10.01679  68.85733       10.01679  ?              ?         80.83332 6.195951  ?        ?         ?              ?        
1 1 1 6  35 6  o 39.49821 12.76280  20.06589       11.47084  20.06589       11.47084  ?              ?         39.49821 12.76280  ?        ?         ?              ?        
1 1 1 6  35 7  o 66.03386 8.514307  48.75913       11.24465  48.75913       11.24465  ?              ?         66.03386 8.514307  ?        ?         ?              ?        
1 1 1 6  35 8  o 71.36493 8.580075  57.09568       12.24633  57.09568       12.24633  ?              ?         71.36493 8.580075  ?        ?         ?              ?        
1 1 1 6  35 9  o 62.53033 8.112891  43.10449       10.14603  43.10449       10.14603  ?              ?         62.53033 8.112891  ?        ?         ?              ?        
1 1 1 7  0  1  o 100.1889 1.581195  100.4587       3.166597  100.4587       3.166597  100.4587       3.166597  100.1889 1.581195  100.1889 1.581195  0.000000       0.000000 
1 1 1 7  0  2  o 30.42772 2.639681  9.467479       1.583298  9.467479       1.583298  9.467479       1.583298  30.42772 2.639681  30.42772 2.639681  0.000000       0.000000 
1 1 1 7  0  3  o 391.2329 3.990063  1531.728       31.21360  1531.728       31.21360  1531.728       31.21360  391.2329 3.990063  391.2329 3.990063  0.000000       0.000000 
1 1 1 7  0  4  o 96.34332 1.543663  92.89761       2.972723  92.89761       2.972723  92.89761       2.972723  96.34332 1.543663  96.34332 1.543663  0.000000       0.000000 
1 1 1 7  0  5  o 82.99228 1.558587  68.95426       2.584977  68.95426       2.584977  68.95426       2.584977  82.99228 1.558587  82.99228 1.558587  0.000000       0.000000 
1 1 1 7  0  6  o 452.0575 4.536311  2045.169       41.00420  2045.169       41.00420  2045.169       41.00420  452.0575 4.536311  452.0575 4.536311  0.000000       0.000000 
1 1 1 7  0  7  o 438.6728 4.435291  1925.808       38.90390  1925.808       38.90390  1925.808       38.90390  438.6728 4.435291  438.6728 4.435291  0.000000       0.000000 
1 1 1 7  0  8  o 174.3897 2.131520  304.2841       7.431809  304.2841       7.431809  304.2841       7.431809  174.3897 2.131520  174.3897 2.131520  0.000000       0.000000 
1 1 1 7  0  9  o 231.6779 3.237129  537.1583       14.99287  537.1583       14.99287  537.1583       14.99287  231.6779 3.237129  231.6779 3.237129  0.000000       0.000000 
1 1 1 7  0  10 o 51.69157 2.322937  26.88376       2.391104  26.88376       2.391104  26.88376       2.391104  51.69157 2.322937  51.69157 2.322937  0.000000       0.000000 
1 1 1 7  0  11 o 143.9642 1.942252  207.3798       5.590013  207.3798       5.590013  207.3798       5.590013  143.9642 1.942252  143.9642 1.942252  0.000000       0.000000 
1 1 1 7  0  12 o 225.6553 2.563894  509.4344       11.56777  509.4344       11.56777  509.4344       11.56777  225.6553 2.563894  225.6553 2.563894  0.000000       0.000000 
1 1 1 7  0  13 o 186.7802 2.241021  349.0365       8.368864  349.0365       8.368864  349.0365       8.368864  186.7802 2.241021  186.7802 2.241021  0.000000       0.000000 
1 1 1 7  0  14 o 179.2547 3.048341  321.6358       10.92153  321.6358       10.92153  321.6358       10.92153  179.2547 3.048341  179.2547 3.048341  0.000000       0.000000 
1 1 1 7  0  15 o 9.637753 6.170921  0.2908099      2.584977  0.2908099      2.584977  0.2908099      2.584977  9.637753 6.170921  9.637753 6.170921  0.000000       0.000000 
1 1 1 7  0  16 o 100.2791 2.452147  100.7495       4.911457  100.7495       4.911457  100.7495       4.911457  100.2791 2.452147  100.2791 2.452147  0.000000       0.000000 
1 1 1 7  0  17 o 144.3279 2.038224  208.4461       5.880823  208.4461       5.880823  208.4461       5.880823  144.3279 2.038224  144.3279 2.038224  0.000000       0.000000 
1 1 1 7  0  18 o 169.7402 2.733290  288.3865       9.273605  288.3865       9.273605  288.3865       9.273605  169.7402 2.733290  169.7402 2.733290  0.000000       0.000000 
1 1 1 7  0  19 o 359.4090 4.222288  1292.941       30.34117  1292.941       30.34117  1292.941       30.34117  359.4090 4.222288  359.4090 4.222288  0.000000       0.000000 
1 1 1 7  0  20 o 119.4949 2.720724  143.0462       6.494755  143.0462       6.494755  143.0462       6.494755  119.4949 2.720724  119.4949 2.720724  0.000000       0.000000 
1 1 1 7  0  21 o 166.0900 2.608361  276.1402       8.659673  276.1402       8.659673  276.1402       8.659673  166.0900 2.608361  166.0900 2.608361  0.000000       0.000000 
1 1 1 7  0  22 o 178.8601 2.955535  320.3110       10.56609  320.3110       10.56609  320.3110       10.56609  178.8601 2.955535  178.8601 2.955535  0.000000       0.000000 
1 1 1 7  0  23 o 100.8134 3.099419  101.9773       6.236257  101.9773       6.236257  101.9773       6.236257  100.8134 3.099419  100.8134 3.099419  0.000000       0.000000 
1 1 1 7  0  24 o 16.10420 9.733462  2.681914       5.622325  2.681914       5.622325  2.681914       5.622325  16.10420 9.733462  16.10420 9.733462  0.000000       0.000000 
1 1 1 7  0  25 o 51.78211 6.002768  27.95007       6.074697  27.95007       6.074697  27.95007       6.074697  51.78211 6.002768  51.78211 6.002768  0.000000       0.000000 
1 1 1 7  0  26 o 177.5579 3.177847  315.8196       11.27696  315.8196       11.27696  315.8196       11.27696  177.5579 3.177847  177.5579 3.177847  0.000000       0.000000 
1 1 1 7  0  27 o 211.6179 3.154644  448.4612       13.34494  448.4612       13.34494  448.4612       13.34494  211.6179 3.154644  211.6179 3.154644  0.000000       0.000000 
1 1 1 7  0  28 o 66.17982 6.460141  45.20479       8.401175  45.20479       8.401175  45.20479       8.401175  66.17982 6.460141  66.17982 6.460141  0.000000       0.000000 
1 1 1 7  0  29 o 70.86224 6.533399  51.69954       9.112044  51.69954       9.112044  51.69954       9.112044  70.86224 6.533399  70.86224 6.533399  0.000000       0.000000 
1 1 1 7  0  30 o 194.0284 3.616581  377.4066       14.02350  377.4066       14.02350  377.4066       14.02350  194.0284 3.616581  194.0284 3.616581  0.000000       0.000000 
1 1 1 7  0  31 o 24.26528 14.41782  7.140999       11.95552  7.140999       11.95552  7.140999       11.95552  24.26528 14.41782  24.26528 14.41782  0.000000       0.000000 
1 1 1 7  0  32 f 12.53041 9.189445  -24.58959      12.47251  -24.58959      12.47251  -24.58959      12.47251  12.53041 9.189445  12.53041 9.189445  0.000000       0.000000 
1 1 1 7  0  33 o 32.89395 17.19510  16.86698       14.66974  16.86698       14.66974  16.86698       14.66974  32.89395 17.19510  32.89395 17.19510  0.000000       0.000000 
1 1 1 7  0  34 o 32.44381 17.83156  16.41460       16.41460  16.41460       16.41460  16.41460       16.41460  32.44381 17.83156  32.44381 17.83156  0.000000       0.000000 
1 1 1 7  0  35 o 45.92003 20.20366  32.92615       19.29039  32.92615       19.29039  32.92615       19.29039  45.92003 20.20366  45.92003 20.20366  0.000000       0.000000 
1 1 1 7  0  36 o 107.6107 9.869442  122.3017       20.90600  122.3017       20.90600  122.3017       20.90600  107.6107 9.869442  107.6107 9.869442  0.000000       0.000000 
1 1 1 7  0  37 o 58.52739 21.49178  51.24717       23.16786  51.24717       23.16786  51.24717       23.16786  58.52739 21.49178  58.52739 21.49178  0.000000       0.000000 
1 1 1 7  0  38 o 54.62917 23.76356  50.95636       26.68989  50.95636       26.68989  50.95636       26.68989  54.62917 23.76356  54.62917 23.76356  0.000000       0.000000 
1 1 1 7  1  0  o 58.70765 1.571107  34.54176       1.841796  34.54176       1.841796  34.54176       1.841796  58.70765 1.571107  58.70765 1.571107  0.000000       0.000000 
1 1 1 7  1  1  o 341.4493 1.780873  1166.616       8.595049  1210.028       17.19010  1123.205       17.19010  347.8062 2.471218  335.0923 2.564979  12.71387       3.561746 
1 1 1 7  1  2  o 184.7687 1.070835  341.6855       2.795006  323.0898       5.590013  360.2812       5.590013  179.7365 1.555058  189.8008 1.472600  -10.06430      2.141671 
1 1 1 7  1  3  o 359.6027 1.864821  1293.603       9.483635  1292.585       18.96727  1294.621       18.96727  359.4611 2.638292  359.7442 2.636216  -0.2830505     3.729641 
1 1 1 7  1  4  o 388.5671 1.994114  1510.855       10.95384  1462.871       21.90768  1558.838       21.90768  382.3927 2.864553  394.7415 2.774940  -12.34885      3.988227 
1 1 1 7  1  5  o 175.1983 1.051090  307.2245       2.601133  324.6085       5.202266  289.8406       5.202266  180.1596 1.443794  170.2371 1.527947  9.922470       2.102181 
1 1 1 7  1  6  o 278.6365 1.525316  776.5917       6.010072  765.5410       12.02014  787.6425       12.02014  276.6534 2.172419  280.6195 2.141716  -3.966034      3.050632 
1 1 1 7  1  7  o 255.2415 1.412448  653.7731       5.073017  578.5502       10.14603  728.9959       10.14603  240.5059 2.109311  269.9771 1.879055  -29.47121      2.824897 
1 1 1 7  1  8  o 60.13169 0.9179318 36.31893       0.7754931 31.53672       1.550986  41.10114       1.550986  56.15525 1.380981  64.10814 1.209664  -7.952892      1.835864 
1 1 1 7  1  9  o 161.2238 1.158534  260.4849       2.633445  283.9597       5.266891  237.0101       5.266891  168.5040 1.562838  153.9436 1.710655  14.56039       2.317068 
1 1 1 7  1  10 f 278.8357 1.491529  777.6581       5.880823  792.1985       11.76165  763.1176       11.76165  281.4431 2.089525  276.2283 2.128972  5.214752       2.983058 
1 1 1 7  1  11 o 277.4352 1.533147  770.2424       6.010072  733.0350       12.02014  807.4498       12.02014  270.7296 2.219954  284.1408 2.115174  -13.41122      3.066293 
1 1 1 7  1  12 o 639.9911 3.131035  4097.577       28.33781  4064.683       56.67562  4130.470       56.67562  637.4212 4.445696  642.5609 4.410136  -5.139709      6.262070 
1 1 1 7  1  13 o 306.0729 1.963858  937.1350       8.498112  910.9137       16.99622  963.3563       16.99622  301.7894 2.815908  310.3564 2.738178  -8.567017      3.927717 
1 1 1 7  1  14 o 167.2533 1.258662  280.0338       2.972723  297.6278       5.945447  262.4398       5.945447  172.5130 1.723188  161.9936 1.835087  10.51938       2.517324 
1 1 1 7  1  15 o 674.0784 3.355742  4546.667       31.98909  4585.620       63.97818  4507.715       63.97818  676.9677 4.725350  671.1891 4.766033  5.778625       6.711483 
1 1 1 7  1  16 o 154.6853 1.085825  239.3204       2.374948  244.2803       4.749896  234.3605       4.749896  156.2885 1.519592  153.0821 1.551421  3.206467       2.171651 
1 1 1 7  1  17 o 88.43033 1.169299  78.50253       1.454050  68.88964       2.908099  88.11541       2.908099  82.99503 1.751972  93.86562 1.549076  -10.87058      2.338598 
1 1 1 7  1  18 o 190.2156 1.381641  361.9291       3.715904  353.3340       7.431809  370.5241       7.431809  187.9563 1.977004  192.4749 1.930592  -4.518585      2.763283 
1 1 1 7  1  19 o 457.8561 2.649881  2098.048       17.15779  2082.296       34.31557  2113.801       34.31557  456.1360 3.761551  459.5764 3.733392  -3.440399      5.299762 
1 1 1 7  1  20 o 349.9772 2.082602  1225.538       10.30760  1219.722       20.61519  1231.354       20.61519  349.1463 2.952228  350.8082 2.938243  -1.661896      4.165204 
1 1 1 7  1  21 o 396.7710 2.283660  1575.818       12.81179  1541.713       25.62359  1609.924       25.62359  392.4731 3.264375  401.0689 3.194412  -8.595795      4.567320 
1 1 1 7  1  22 o 146.6969 1.364512  215.4579       2.827319  227.8334       5.654637  203.0823       5.654637  150.9150 1.873451  142.4789 1.984378  8.436142       2.729024 
1 1 1 7  1  23 o 61.40366 2.220470  38.03148       1.906421  31.47210       3.812841  44.59085       3.812841  56.06246 3.400530  66.74485 2.856281  -10.68239      4.440939 
1 1 1 7  1  24 o 213.3754 1.623265  455.7638       4.895300  437.2489       9.790600  474.2787       9.790600  209.0368 2.341836  217.7140 2.248501  -8.677155      3.246530 
1 1 1 7  1  25 o 81.95906 2.148549  67.30634       2.488041  70.63451       4.976081  63.97818       4.976081  83.98943 2.962326  79.92868 3.112826  4.060753       4.297099 
1 1 1 7  1  26 o 74.39220 2.539025  55.52854       2.665757  51.44104       5.331515  59.61604       5.331515  71.64494 3.720790  77.13946 3.455764  -5.494522      5.078049 
1 1 1 7  1  27 o 155.0760 1.650709  240.7422       3.618968  233.5527       7.237936  247.9316       7.237936  152.7580 2.369086  157.3941 2.299303  -4.636093      3.301418 
1 1 1 7  1  28 o 114.7916 2.085579  132.6416       3.360470  114.0298       6.720941  151.2535       6.720941  106.6848 3.149904  122.8984 2.734348  -16.21358      4.171158 
1 1 1 7  1  29 o 18.65142 5.899764  -4.249056      3.344314  -9.112044      6.688628  0.6139321      6.688628  15.73321 7.529184  21.56964 9.085165  -5.836439      11.79953 
1 1 1 7  1  30 o 101.9535 2.846813  104.3361       4.103651  106.9857       8.207302  101.6865       8.207302  103.2530 3.974367  100.6541 4.076982  2.598831       5.693626 
1 1 1 7  1  31 o 55.84740 6.314826  35.67268       4.442930  58.09736       8.885859  13.24801       8.885859  75.86971 5.855999  35.82508 11.18997  40.04463       12.62965 
1 1 1 7  1  32 o 49.53227 7.005331  26.07595       4.798364  32.69996       9.596727  19.45195       9.596727  56.55403 8.484566  42.51052 11.14948  14.04351       14.01066 
1 1 1 7  1  33 o 25.67266 7.773694  -2.891943      5.428452  -12.11708      10.85690  6.333194       10.85690  20.70821 9.798262  30.63712 12.07126  -9.928917      15.54739 
1 1 1 7  1  34 o 128.9548 3.557138  168.4436       6.478599  158.5883       12.95720  178.2988       12.95720  125.1336 5.177345  132.7760 4.879345  -7.642387      7.114275 
1 1 1 7  1  35 o 57.92179 12.35837  37.57911       13.89425  37.57911       13.89425  ?              ?         57.92179 12.35837  ?        ?         ?              ?        
1 1 1 7  1  36 o 41.98795 14.24743  19.61351       14.28200  19.61351       14.28200  ?              ?         41.98795 14.24743  ?        ?         ?              ?        
1 1 1 7  1  37 o 76.81322 10.64269  64.49518       16.34998  64.49518       16.34998  ?              ?         76.81322 10.64269  ?        ?         ?              ?        
1 1 1 7  1  38 o 63.23669 14.24114  48.75913       17.57784  48.75913       17.57784  ?              ?         63.23669 14.24114  ?        ?         ?              ?        
1 1 1 7  1  39 o 57.07655 17.19086  44.78473       21.22912  44.78473       21.22912  ?              ?         57.07655 17.19086  ?        ?         ?              ?        
1 1 1 7  2  0  o 138.6724 1.853180  192.4192       5.137642  192.4192       5.137642  192.4192       5.137642  138.6724 1.853180  138.6724 1.853180  0.000000       0.000000 
1 1 1 7  2  1  o 643.5530 3.166896  4145.689       28.82249  4158.808       57.64499  4132.571       57.64499  644.5723 4.471569  642.5338 4.485755  2.038452       6.333793 
1 1 1 7  2  2  o 238.8833 1.326752  571.3446       4.475242  534.6379       8.950483  608.0513       8.950483  231.2003 1.935655  246.5663 1.815026  -15.36595      2.653504 
1 1 1 7  2  3  o 613.9586 3.023873  3773.226       26.25368  3724.177       52.50735  3822.276       52.50735  609.9640 4.304135  617.9531 4.248489  -7.989136      6.047747 
1 1 1 7  2  4  o 50.49275 0.9345496 25.62358       0.6624004 22.03693       1.324801  29.21024       1.324801  46.94109 1.411131  54.04440 1.225659  -7.103310      1.869099 
1 1 1 7  2  5  o 142.9106 0.9539374 205.7803       1.906421  241.1138       3.812841  170.4469       3.812841  155.2727 1.227789  130.5486 1.460315  24.72414       1.907875 
1 1 1 7  2  6  o 142.9109 0.9404699 205.0049       1.890265  229.8045       3.780529  180.2052       3.780529  151.5875 1.246979  134.2343 1.408183  17.35321       1.880940 
1 1 1 7  2  7  o 311.4648 1.649643  971.4344       7.254092  1036.414       14.50818  906.4545       14.50818  321.8961 2.253551  301.0335 2.409729  20.86267       3.299286 
1 1 1 7  2  8  o 44.22081 1.285075  21.71381       0.6785564 8.724298       1.357113  34.70332       1.357113  29.53371 2.297566  58.90791 1.151894  -29.37420      2.570150 
1 1 1 7  2  9  o 186.2699 1.328250  347.6148       3.489719  376.7281       6.979438  318.5015       6.979438  194.0847 1.798039  178.4551 1.955516  15.62962       2.656499 
1 1 1 7  2  10 f 581.0694 2.867591  3378.792       23.55560  3270.998       47.11121  3486.585       47.11121  571.7939 4.119597  590.3448 3.990143  -18.55090      5.735183 
1 1 1 7  2  11 o 319.1907 1.650049  1018.998       7.447966  1006.558       14.89593  1031.438       14.89593  317.2419 2.347724  321.1394 2.319231  -3.897430      3.300097 
1 1 1 7  2  12 o 819.3583 4.424864  6720.924       51.24717  6474.851       102.4943  6966.998       102.4943  804.3420 6.371316  834.3745 6.141987  -30.03253      8.849728 
1 1 1 7  2  13 o 193.2970 1.336881  376.0980       3.618968  436.4088       7.237936  315.7873       7.237936  208.8975 1.732413  177.6965 2.036601  31.20108       2.673761 
1 1 1 7  2  14 o 262.2775 1.541939  687.9755       5.719262  684.8898       11.43852  691.0613       11.43852  261.6892 2.185517  262.8658 2.175735  -1.176544      3.083879 
1 1 1 7  2  15 o 253.5000 1.609472  642.8838       5.767730  663.7252       11.53546  622.0424       11.53546  257.6107 2.238933  249.3892 2.312742  8.221466       3.218944 
1 1 1 7  2  16 f 188.2888 1.299525  354.7719       3.457407  371.7520       6.914814  337.7919       6.914814  192.7978 1.793281  183.7797 1.881277  9.018097       2.599050 
1 1 1 7  2  17 o 84.11825 1.163471  71.13534       1.373269  81.36215       2.746538  60.90853       2.746538  90.19708 1.522521  78.03941 1.759712  12.15767       2.326941 
1 1 1 7  2  18 o 330.4895 1.946422  1092.702       9.095888  1114.448       18.19178  1070.956       18.19178  333.7794 2.725119  327.1995 2.779921  6.579956       3.892844 
1 1 1 7  2  19 o 54.41087 1.701952  29.63030       1.308645  30.95510       2.617289  28.30550       2.617289  55.62828 2.352481  53.19347 2.460161  2.434811       3.403903 
1 1 1 7  2  20 o 120.0739 1.279428  144.5487       2.164918  158.5560       4.329836  130.5414       4.329836  125.9067 1.719463  114.2411 1.895043  11.66559       2.558855 
1 1 1 7  2  21 o 252.3944 1.661581  637.4391       5.929292  654.2577       11.85858  620.6207       11.85858  255.7262 2.318609  249.0626 2.380643  6.663574       3.323162 
1 1 1 7  2  22 o 175.5233 1.389650  308.6947       3.441251  333.3005       6.882501  284.0890       6.882501  182.5326 1.885280  168.5141 2.042114  14.01851       2.779301 
1 1 1 7  2  23 o 240.9117 1.640856  580.7798       5.590013  588.7285       11.18003  572.8309       11.18003  242.5614 2.304576  239.2619 2.336357  3.299469       3.281712 
1 1 1 7  2  24 o 131.2327 1.410262  172.3049       2.617289  173.2904       5.234579  171.3194       5.234579  131.6082 1.988698  130.8572 2.000111  0.7509766      2.820525 
1 1 1 7  2  25 o 82.77087 2.056584  68.59883       2.407260  67.92027       4.814519  69.27738       4.814519  82.36097 2.922816  83.18078 2.894010  -0.8198090     4.113168 
1 1 1 7  2  26 o 122.2575 1.652261  150.0579       2.843475  133.4171       5.686950  166.6987       5.686950  115.4519 2.462910  129.0631 2.203166  -13.61127      3.304522 
1 1 1 7  2  27 o 183.4384 1.645347  336.9518       4.265213  351.9123       8.530425  321.9912       8.530425  187.5162 2.274584  179.3605 2.378011  8.155624       3.290694 
1 1 1 7  2  28 o 204.4500 1.789328  418.7017       5.169954  436.7965       10.33991  400.6068       10.33991  208.8752 2.475140  200.0247 2.584657  8.850494       3.578655 
1 1 1 7  2  29 o 90.03607 3.049970  81.45908       3.877466  86.69366       7.754931  76.22451       7.754931  92.94301 4.171875  87.12914 4.450251  5.813866       6.099940 
1 1 1 7  2  30 o 30.72102 6.394085  9.095888       3.279690  15.41293       6.559380  2.778851       6.559380  38.19065 8.768012  23.25138 9.309094  14.93926       12.78817 
1 1 1 7  2  31 f 78.28194 3.961962  62.02329       4.362149  69.43894       8.724298  54.60764       8.724298  83.01844 5.254434  73.54544 5.931230  9.473000       7.923923 
1 1 1 7  2  32 o 201.8969 2.020192  408.6848       5.767730  414.4364       11.53546  402.9333       11.53546  203.3213 2.836756  200.4725 2.877067  2.848755       4.040384 
1 1 1 7  2  33 o 25.37531 7.525134  -3.618968      5.186110  8.465800       10.37222  -15.70374      10.37222  31.92448 11.99080  18.82615 9.095669  13.09833       15.05027 
1 1 1 7  2  34 o 56.63179 7.360776  34.26711       5.767730  32.27990       11.53546  36.25430       11.53546  54.40380 10.98643  58.85979 9.799102  -4.455990      14.72155 
1 1 1 7  2  35 o 28.73147 12.29942  1.486362       12.60176  1.486362       12.60176  ?              ?         28.73147 12.29942  ?        ?         ?              ?        
1 1 1 7  2  36 o 45.92690 13.64834  24.36341       13.44188  24.36341       13.44188  ?              ?         45.92690 13.64834  ?        ?         ?              ?        
1 1 1 7  2  37 f 45.12441 15.72042  24.36341       17.44860  24.36341       17.44860  ?              ?         45.12441 15.72042  ?        ?         ?              ?        
1 1 1 7  2  38 o 41.63462 15.79517  19.77507       18.12715  19.77507       18.12715  ?              ?         41.63462 15.79517  ?        ?         ?              ?        
1 1 1 7  2  39 o 88.16036 12.11337  90.08646       21.35837  90.08646       21.35837  ?              ?         88.16036 12.11337  ?        ?         ?              ?        
1 1 1 7  3  0  f 322.3895 3.378490  1040.001       21.77843  1040.001       21.77843  1040.001       21.77843  322.3895 3.378490  322.3895 3.378490  0.000000       0.000000 
1 1 1 7  3  1  o 150.2610 0.9841892 226.3309       2.084138  204.5686       4.168275  248.0932       4.168275  143.0195 1.457240  157.5025 1.323241  -14.48299      1.968378 
1 1 1 7  3  2  o 209.9332 1.216252  441.4495       3.602812  475.6035       7.205624  407.2954       7.205624  218.0677 1.652153  201.7987 1.785349  16.26898       2.432505 
1 1 1 7  3  3  o 199.5548 1.174092  398.3935       3.312002  411.9484       6.624004  384.8385       6.624004  202.9511 1.631921  196.1585 1.688431  6.792618       2.348184 
1 1 1 7  3  4  o 412.3126 2.125324  1700.866       12.39173  1676.067       24.78347  1725.666       24.78347  409.3052 3.027504  415.3200 2.983660  -6.014740      4.250648 
1 1 1 7  3  5  o 414.0101 2.099895  1714.761       12.29480  1721.045       24.58959  1708.476       24.58959  414.7691 2.964251  413.2511 2.975139  1.518005       4.199790 
1 1 1 7  3  6  o 317.5269 1.666164  1008.642       7.480277  984.1977       14.96055  1033.086       14.96055  313.6778 2.384701  321.3761 2.327578  -7.698303      3.332329 
1 1 1 7  3  7  o 228.7659 1.307519  524.5242       4.216744  476.4113       8.433488  572.6370       8.433488  218.2502 1.932069  239.2817 1.762251  -21.03149      2.615037 
1 1 1 7  3  8  o 572.7509 3.301117  3283.147       26.73836  3261.821       53.47672  3304.473       53.47672  570.8891 4.683634  574.6125 4.653285  -3.723450      6.602233 
1 1 1 7  3  9  o 381.2110 2.048585  1454.421       11.03462  1524.329       22.06924  1384.514       22.06924  390.3801 2.826635  372.0418 2.965963  18.33829       4.097170 
1 1 1 7  3  10 o 397.6363 2.025466  1581.489       11.39006  1580.520       22.78011  1582.458       22.78011  397.5144 2.865319  397.7582 2.863563  -0.2437744     4.050931 
1 1 1 7  3  11 o 637.0540 3.127212  4063.051       28.14394  3846.510       56.28788  4279.591       56.28788  620.0585 4.538917  654.0494 4.303030  -33.99091      6.254425 
1 1 1 7  3  12 o 506.8136 2.529107  2569.241       18.12715  2563.037       36.25430  2575.445       36.25430  506.2016 3.581015  507.4257 3.572376  -1.224091      5.058215 
1 1 1 7  3  13 o 82.48473 1.474290  68.66344       1.696391  81.65296       3.392782  55.67395       3.392782  90.35862 1.877398  74.61085 2.273652  15.74777       2.948579 
1 1 1 7  3  14 o 303.2223 1.798002  919.8802       7.706463  886.7764       15.41293  952.9841       15.41293  297.7636 2.588114  308.6810 2.496578  -10.91736      3.596003 
1 1 1 7  3  15 o 663.9615 3.545163  4412.297       33.28158  4308.542       66.56316  4516.052       66.56316  656.1482 5.072266  671.7748 4.954276  -15.62665      7.090326 
1 1 1 7  3  16 o 405.5351 2.071707  1645.726       11.87474  1709.865       23.74948  1581.586       23.74948  413.4431 2.872158  397.6271 2.986401  15.81607       4.143414 
1 1 1 7  3  17 o 130.2353 1.124353  169.7845       2.067982  180.0760       4.135963  159.4931       4.135963  134.1864 1.541126  126.2842 1.637561  7.902191       2.248705 
1 1 1 7  3  18 f 293.0548 1.841456  859.5371       7.625682  899.1520       15.25136  819.9224       15.25136  299.8138 2.543473  286.2959 2.663567  13.51788       3.682913 
1 1 1 7  3  19 o 198.5840 1.365626  394.8714       3.828998  420.8343       7.657995  368.9085       7.657995  205.1210 1.866702  192.0470 1.993781  13.07401       2.731252 
1 1 1 7  3  20 o 177.8563 1.503080  316.4335       3.780529  319.3416       7.561058  313.5254       7.561058  178.6738 2.115883  177.0387 2.135425  1.635071       3.006161 
1 1 1 7  3  21 o 306.6782 1.922192  941.1417       8.336551  934.4369       16.67310  947.8465       16.67310  305.5851 2.728062  307.7714 2.708683  -2.186279      3.844384 
1 1 1 7  3  22 o 126.3429 1.457464  159.8162       2.601133  168.6698       5.202266  150.9627       5.202266  129.8466 2.003235  122.8391 2.117513  7.007553       2.914929 
1 1 1 7  3  23 o 107.1392 1.511307  115.7908       2.261855  136.5837       4.523710  94.99790       4.523710  116.8429 1.935809  97.43553 2.321386  19.40738       3.022613 
1 1 1 7  3  24 o 152.8487 1.420083  233.7466       3.069660  233.5527       6.139321  233.9404       6.139321  152.7853 2.009133  152.9121 2.007467  -0.1268463     2.840165 
1 1 1 7  3  25 o 86.46151 2.048013  74.85124       2.504197  74.57659       5.008393  75.12590       5.008393  86.30268 2.901644  86.62034 2.891003  -0.3176575     4.096027 
1 1 1 7  3  26 f 75.52786 2.519444  57.74192       2.649601  46.14184       5.299203  69.34201       5.299203  67.84853 3.905172  83.20721 3.184341  -15.35868      5.038888 
1 1 1 7  3  27 o 108.3488 2.171962  117.9557       3.312002  131.2845       6.624004  104.6269       6.624004  114.4997 2.892587  102.1979 3.240773  12.30174       4.343923 
1 1 1 7  3  28 o 127.2501 2.003514  162.2558       3.602812  155.0340       7.205624  169.4776       7.205624  124.4125 2.895860  130.0877 2.769524  -5.675262      4.007028 
1 1 1 7  3  29 o 33.39100 6.194180  11.18003       3.360470  2.746538       6.720941  19.61351       6.720941  23.45737 9.409938  43.32462 8.057575  -19.86725      12.38836 
1 1 1 7  3  30 o 32.63622 7.144891  10.85690       3.651280  9.435166       7.302560  12.27864       7.302560  30.95933 10.18778  34.31312 10.02034  -3.353796      14.28978 
1 1 1 7  3  31 o 142.2158 2.361682  202.8722       4.749896  203.1792       9.499791  202.5653       9.499791  142.3237 3.337388  142.1079 3.342457  0.2158356      4.723365 
1 1 1 7  3  32 o 205.4165 2.048603  423.3546       5.945447  444.8746       11.89089  401.8347       11.89089  210.6546 2.822367  200.1784 2.970074  10.47623       4.097206 
1 1 1 7  3  33 o 54.28691 7.341878  31.64981       5.428452  33.63702       10.85690  29.66261       10.85690  56.13696 10.03184  52.43686 10.72264  3.700108       14.68376 
1 1 1 7  3  34 o 84.02174 5.261849  73.20332       6.155477  87.59841       12.31095  58.80823       12.31095  92.58803 6.648243  75.45544 8.157763  17.13258       10.52370 
1 1 1 7  3  35 o 97.14777 4.636902  97.58289       6.284725  79.64960       12.56945  115.5162       12.56945  87.91786 7.148407  106.3777 5.907938  -18.45980      9.273804 
1 1 1 7  3  36 o 76.92494 9.850140  63.10575       15.15443  63.10575       15.15443  ?              ?         76.92494 9.850140  ?        ?         ?              ?        
1 1 1 7  3  37 o 31.74280 13.80566  2.520353       16.34998  2.520353       16.34998  ?              ?         31.74280 13.80566  ?        ?         ?              ?        
1 1 1 7  3  38 o 64.36956 14.87063  51.50566       18.77340  51.50566       18.77340  ?              ?         64.36956 14.87063  ?        ?         ?              ?        
1 1 1 7  3  39 o 25.76552 12.43461  -20.13051      19.22577  -20.13051      19.22577  ?              ?         25.76552 12.43461  ?        ?         ?              ?        
1 1 1 7  4  0  o 63.97872 1.517033  41.00420       1.938733  41.00420       1.938733  41.00420       1.938733  63.97872 1.517033  63.97872 1.517033  0.000000       0.000000 
1 1 1 7  4  1  o 521.2778 2.616717  2719.218       19.29039  2719.784       38.58078  2718.653       38.58078  521.3320 3.700212  521.2236 3.700982  0.1084595      5.233435 
1 1 1 7  4  2  o 321.6675 1.698204  1035.235       7.722619  1004.102       15.44524  1066.368       15.44524  316.8283 2.437478  326.5068 2.365224  -9.678558      3.396408 
1 1 1 7  4  3  o 229.4485 1.318529  530.3081       4.232900  441.3848       8.465800  619.2313       8.465800  210.0709 2.014987  248.8261 1.701148  -38.75520      2.637058 
1 1 1 7  4  4  o 357.2705 1.864286  1278.336       9.402855  1190.867       18.80571  1365.805       18.80571  345.0292 2.725235  369.5118 2.544670  -24.48260      3.728572 
1 1 1 7  4  5  o 405.6333 2.085027  1646.533       11.95552  1703.015       23.91104  1590.052       23.91104  412.5955 2.897637  398.6712 2.998842  13.92432       4.170054 
1 1 1 7  4  6  o 30.18269 1.287046  9.112043       0.5493076 9.273605       1.098615  8.950483       1.098615  30.45033 1.803947  29.91505 1.836225  0.5352764      2.574091 
1 1 1 7  4  7  o 226.5266 1.322802  513.6027       4.232900  541.7788       8.465800  485.4264       8.465800  232.7458 1.818680  220.3074 1.921361  12.43839       2.645605 
1 1 1 7  4  8  f 377.1398 2.031905  1423.838       10.82459  1503.358       21.64918  1344.317       21.64918  387.6823 2.792130  366.5972 2.952721  21.08511       4.063809 
1 1 1 7  4  9  o 618.7053 3.174283  3830.289       27.77234  3883.831       55.54469  3776.749       55.54469  623.0322 4.457610  614.3784 4.520398  8.653809       6.348566 
1 1 1 7  4  10 f 349.1463 1.832325  1219.237       9.047421  1220.820       18.09484  1217.653       18.09484  349.3730 2.589616  348.9196 2.592982  0.4534912      3.664651 
1 1 1 7  4  11 o 480.2724 2.421506  2307.189       16.44692  2318.272       32.89383  2296.106       32.89383  481.4263 3.416290  479.1186 3.432745  2.307678       4.843013 
1 1 1 7  4  12 o 385.2777 1.969760  1486.556       10.71150  1379.215       21.42300  1593.897       21.42300  371.3474 2.884496  399.2081 2.683187  -27.86069      3.939519 
1 1 1 7  4  13 o 81.05486 1.353130  65.70689       1.550986  66.53085       3.101973  64.88292       3.101973  81.56313 1.901578  80.54658 1.925577  1.016556       2.706260 
1 1 1 7  4  14 o 500.2061 2.699556  2503.001       19.09652  2493.986       38.19304  2512.016       38.19304  499.3049 3.824620  501.1072 3.810865  -1.802307      5.399112 
1 1 1 7  4  15 o 246.3474 1.554357  607.1788       5.412295  584.2694       10.82459  630.0882       10.82459  241.6976 2.239284  250.9972 2.156317  -9.299622      3.108713 
1 1 1 7  4  16 o 453.4844 2.500459  2058.223       16.02686  1977.863       32.05371  2138.584       32.05371  444.6240 3.604587  462.3447 3.466431  -17.72067      5.000918 
1 1 1 7  4  17 o 91.52113 1.117072  84.07639       1.437894  73.93034       2.875787  94.22241       2.875787  85.97813 1.672394  97.06413 1.481385  -11.08600      2.234145 
1 1 1 7  4  18 o 120.5599 1.128085  145.4050       1.922577  150.1872       3.845154  140.6228       3.845154  122.5433 1.568896  118.5766 1.621379  3.966660       2.256171 
1 1 1 7  4  19 o 280.3148 1.838095  786.1077       7.286404  793.8465       14.57281  778.3689       14.57281  281.6952 2.586627  278.9345 2.612228  2.760712       3.676190 
1 1 1 7  4  20 o 51.63820 2.130520  26.73836       1.550986  29.17793       3.101973  24.29879       3.101973  54.00039 2.872177  49.27602 3.147548  4.724365       4.261039 
1 1 1 7  4  21 o 438.3733 2.530724  1924.144       15.68758  1891.202       31.37516  1957.086       31.37516  434.6160 3.609527  442.1306 3.548177  -7.514679      5.061447 
1 1 1 7  4  22 o 278.6703 1.799874  777.1411       7.092531  790.2598       14.18506  764.0223       14.18506  281.0241 2.523816  276.3165 2.566814  4.707642       3.599748 
1 1 1 7  4  23 o 189.8686 1.553985  360.9597       4.168275  380.0886       8.336551  341.8309       8.336551  194.9060 2.138609  184.8312 2.255180  10.07477       3.107971 
1 1 1 7  4  24 o 91.26642 1.727988  83.38168       2.229543  85.91817       4.459085  80.84515       4.459085  92.65604 2.406257  89.87680 2.480665  2.779243       3.455977 
1 1 1 7  4  25 o 109.2893 1.789580  119.6521       2.762694  126.3408       5.525389  112.9635       5.525389  112.3493 2.459021  106.2292 2.600691  6.120102       3.579159 
1 1 1 7  4  26 o 185.9334 1.757621  346.0799       4.620646  337.7273       9.241293  354.4327       9.241293  183.6873 2.515496  188.1796 2.455445  -4.492310      3.515243 
1 1 1 7  4  27 o 73.31554 2.930678  53.92909       3.037348  52.11961       6.074697  55.73857       6.074697  72.08150 4.213769  74.54957 4.074266  -2.468071      5.861356 
1 1 1 7  4  28 o 190.1198 1.730685  361.8969       4.652959  366.9052       9.305918  356.8884       9.305918  191.4370 2.430543  188.8027 2.464456  2.634323       3.461370 
1 1 1 7  4  29 o 118.7334 2.088833  141.2690       3.505875  136.3899       7.011751  146.1481       7.011751  116.6787 3.004726  120.7880 2.902502  -4.109329      4.177667 
1 1 1 7  4  30 o 26.46984 7.189278  4.782208       3.812841  6.527067       7.625682  3.037348       7.625682  28.08925 10.33103  24.85042 10.00064  3.238831       14.37856 
1 1 1 7  4  31 o 194.6965 2.024429  379.9432       5.573857  375.7587       11.14771  384.1276       11.14771  193.6219 2.878732  195.7711 2.847129  -2.149216      4.048857 
1 1 1 7  4  32 o 42.07439 7.572173  19.06421       4.652959  12.60176       9.305918  25.52665       9.305918  35.20722 11.50062  48.94156 9.853267  -13.73434      15.14435 
1 1 1 7  4  33 o 126.3241 3.222266  161.8680       5.703105  187.0231       11.40621  136.7130       11.40621  136.2806 4.184824  116.3675 4.900942  19.91311       6.444532 
1 1 1 7  4  34 o 105.1146 4.097703  112.3819       6.090852  110.6370       12.18170  114.1267       12.18170  104.2847 5.840603  105.9446 5.749091  -1.659966      8.195407 
1 1 1 7  4  35 o 77.55557 6.214215  63.18653       6.785565  56.64331       13.57113  69.72976       13.57113  73.33717 9.252560  81.77399 8.297951  -8.436821      12.42843 
1 1 1 7  4  36 o 54.44977 12.83477  34.15401       13.76500  34.15401       13.76500  ?              ?         54.44977 12.83477  ?        ?         ?              ?        
1 1 1 7  4  37 o 79.79397 10.75130  69.92362       17.15779  69.92362       17.15779  ?              ?         79.79397 10.75130  ?        ?         ?              ?        
1 1 1 7  4  38 o 33.67647 14.39619  6.333194       17.22241  6.333194       17.22241  ?              ?         33.67647 14.39619  ?        ?         ?              ?        
1 1 1 7  4  39 o 78.38777 14.25306  76.87076       21.51993  76.87076       21.51993  ?              ?         78.38777 14.25306  ?        ?         ?              ?        
1 1 1 7  5  0  o 308.3108 3.244491  951.1100       20.00126  951.1100       20.00126  951.1100       20.00126  308.3108 3.244491  308.3108 3.244491  0.000000       0.000000 
1 1 1 7  5  1  o 290.9731 1.551522  847.0970       6.381662  876.1780       12.76332  818.0161       12.76332  295.9703 2.156183  285.9760 2.231538  9.994385       3.103045 
1 1 1 7  5  2  o 190.6050 1.126893  363.3670       3.037348  368.8762       6.074697  357.8578       6.074697  192.0502 1.581538  189.1598 1.605704  2.890396       2.253786 
1 1 1 7  5  3  o 260.1848 1.431426  677.1025       5.266891  671.3832       10.53378  682.8217       10.53378  259.0857 2.032876  261.2838 2.015774  -2.198151      2.862853 
1 1 1 7  5  4  o 336.6902 1.788277  1133.997       8.514269  1117.873       17.02854  1150.121       17.02854  334.2958 2.546927  339.0847 2.510957  -4.788879      3.576554 
1 1 1 7  5  5  o 207.8687 1.198799  432.3213       3.522031  415.1473       7.044063  449.4952       7.044063  203.7378 1.728708  211.9997 1.661338  -8.261917      2.397598 
1 1 1 7  5  6  o 109.8334 0.9022347 121.3324       1.389425  139.5888       2.778851  103.0760       2.778851  118.1443 1.176041  101.5224 1.368590  16.62190       1.804469 
1 1 1 7  5  7  f 318.2385 1.690115  1014.119       7.593370  945.4230       15.18674  1082.815       15.18674  307.4454 2.469827  329.0317 2.307793  -21.58627      3.380230 
1 1 1 7  5  8  o 452.4166 2.432781  2048.110       15.55833  1977.572       31.11666  2118.647       31.11666  444.6210 3.499235  460.2123 3.380686  -15.59131      4.865561 
1 1 1 7  5  9  f 344.4498 1.897501  1186.844       9.241293  1158.942       18.48259  1214.745       18.48259  340.3996 2.714837  348.5000 2.651734  -8.100342      3.795001 
1 1 1 7  5  10 f 570.0520 2.862263  3251.158       23.07092  3320.435       46.14184  3181.881       46.14184  576.1284 4.004476  563.9756 4.090766  12.15283       5.724525 
1 1 1 7  5  11 o 262.6755 1.427482  690.3504       5.299203  661.0109       10.59841  719.6900       10.59841  257.0907 2.061219  268.2602 1.975397  -11.16946      2.854963 
1 1 1 7  5  12 o 408.7332 2.089039  1671.559       12.06861  1606.886       24.13722  1736.232       24.13722  400.8218 3.010967  416.6446 2.896621  -15.82275      4.178077 
1 1 1 7  5  13 o 434.4290 2.380289  1888.019       14.62128  1846.675       29.24255  1929.362       29.24255  429.6706 3.402904  439.1873 3.329167  -9.516724      4.760578 
1 1 1 7  5  14 o 333.1862 1.988769  1110.409       9.370542  1097.646       18.74108  1123.172       18.74108  331.2708 2.828665  335.1015 2.796329  -3.830688      3.977538 
1 1 1 7  5  15 o 359.1353 2.023802  1290.437       10.27528  1329.228       20.55057  1251.646       20.55057  364.5359 2.818730  353.7347 2.904799  10.80118       4.047604 
1 1 1 7  5  16 o 328.5390 1.850168  1079.761       8.595049  1058.257       17.19010  1101.265       17.19010  325.2664 2.642465  331.8116 2.590340  -6.545288      3.700336 
1 1 1 7  5  17 o 439.8177 2.693758  1935.647       16.75388  1909.006       33.50777  1962.288       33.50777  436.7890 3.835692  442.8464 3.783227  -6.057373      5.387517 
1 1 1 7  5  18 o 245.9774 1.584005  605.2886       5.509233  592.2506       11.01847  618.3265       11.01847  243.3272 2.264125  248.6277 2.215857  -5.300491      3.168009 
1 1 1 7  5  19 o 175.9231 1.387214  310.1649       3.441251  337.4365       6.882501  282.8934       6.882501  183.6741 1.873563  168.1722 2.046267  15.50195       2.774427 
1 1 1 7  5  20 o 325.0917 1.927115  1057.966       8.853546  1104.173       17.70709  1011.760       17.70709  332.1984 2.665138  317.9851 2.784265  14.21335       3.854230 
1 1 1 7  5  21 o 224.4867 1.608283  504.2321       5.105330  512.5363       10.21066  495.9279       10.21066  226.3363 2.255640  222.6371 2.293118  3.699203       3.216566 
1 1 1 7  5  22 o 263.8893 1.805359  696.8936       6.737096  705.9573       13.47419  687.8301       13.47419  265.6066 2.536494  262.1720 2.569724  3.434601       3.610718 
1 1 1 7  5  23 o 101.7745 1.789802  103.8515       2.568821  112.8343       5.137642  94.86867       5.137642  106.1876 2.419135  97.36143 2.638438  8.826172       3.579604 
1 1 1 7  5  24 o 286.6699 1.861421  822.7174       7.544902  841.8301       15.08980  803.6047       15.08980  290.0035 2.601659  283.3363 2.662879  6.667145       3.722842 
1 1 1 7  5  25 o 125.2085 1.760972  156.9243       3.118129  155.8741       6.236257  157.9744       6.236257  124.7891 2.498718  125.6279 2.482036  -0.8387222     3.521945 
1 1 1 7  5  26 o 110.9362 2.001245  123.3519       3.134285  131.7046       6.268569  114.9992       6.268569  114.7009 2.732572  107.1716 2.924548  7.529289       4.002491 
1 1 1 7  5  27 o 77.86560 2.576953  60.92468       2.827319  66.91860       5.654637  54.93076       5.654637  81.71449 3.459997  74.01672 3.819838  7.697777       5.153905 
1 1 1 7  5  28 o 75.96504 3.021039  58.46895       3.198909  69.79438       6.397818  47.14352       6.397818  83.41941 3.834730  68.51067 4.669213  14.90874       6.042078 
1 1 1 7  5  29 o 81.40326 3.234599  66.64394       3.715904  71.60387       7.431809  61.68401       7.431809  84.44978 4.400136  78.35675 4.742290  6.093025       6.469198 
1 1 1 7  5  30 o 109.8783 2.751158  121.3647       4.265213  111.8972       8.530425  130.8322       8.530425  105.5701 4.040170  114.1864 3.735305  -8.616325      5.502316 
1 1 1 7  5  31 o 82.76353 3.935411  69.43894       4.572178  59.80991       9.144357  79.06799       9.144357  76.94633 5.942035  88.58073 5.161594  -11.63440      7.870822 
1 1 1 7  5  32 o 44.66352 7.830248  21.60071       4.927613  21.87537       9.855226  21.32606       9.855226  44.95223 11.02980  44.37481 11.11731  0.5774193      15.66050 
1 1 1 7  5  33 o 26.20123 7.330070  -2.245699      4.911457  11.89089       9.822913  -16.38229      9.822913  34.54866 11.81576  17.85381 8.677988  16.69485       14.66014 
1 1 1 7  5  34 o 31.99744 12.53949  7.690307       11.66471  7.690307       11.66471  ?              ?         31.99744 12.53949  ?        ?         ?              ?        
1 1 1 7  5  35 o 65.75616 6.843863  46.61037       6.123165  54.86614       12.24633  38.35460       12.24633  72.45590 8.450885  59.05642 10.76738  13.39949       13.68773 
1 1 1 7  5  36 o 72.23953 10.26537  56.09401       14.83131  56.09401       14.83131  ?              ?         72.23953 10.26537  ?        ?         ?              ?        
1 1 1 7  5  37 o 67.00388 12.44958  51.89342       16.05917  51.89342       16.05917  ?              ?         67.00388 12.44958  ?        ?         ?              ?        
1 1 1 7  5  38 o 43.13396 16.87282  22.00462       21.09988  22.00462       21.09988  ?              ?         43.13396 16.87282  ?        ?         ?              ?        
1 1 1 7  5  39 o 45.26146 17.05048  27.85313       21.00294  27.85313       21.00294  ?              ?         45.26146 17.05048  ?        ?         ?              ?        
1 1 1 7  6  0  o 598.0569 5.890406  3580.646       70.44063  3580.646       70.44063  3580.646       70.44063  598.0569 5.890406  598.0569 5.890406  0.000000       0.000000 
1 1 1 7  6  1  o 179.7943 1.080444  323.3483       2.746538  315.0441       5.493076  331.6526       5.493076  177.4849 1.547477  182.1037 1.508228  -4.618759      2.160887 
1 1 1 7  6  2  o 342.5982 1.777427  1174.129       8.611205  1189.477       17.22241  1158.781       17.22241  344.8382 2.497173  340.3582 2.530042  4.479980       3.554854 
1 1 1 7  6  3  o 236.4535 1.310244  559.4537       4.378305  583.7202       8.756610  535.1872       8.756610  241.5848 1.812326  231.3221 1.892731  10.26270       2.620487 
1 1 1 7  6  4  o 261.6033 1.470030  686.6992       5.412295  608.9560       10.82459  764.4424       10.82459  246.7443 2.193484  276.4623 1.957698  -29.71799      2.940060 
1 1 1 7  6  5  o 276.3050 1.511348  764.3293       5.896979  716.5234       11.79396  812.1352       11.79396  267.6541 2.203209  284.9559 2.069436  -17.30185      3.022696 
1 1 1 7  6  6  o 247.2359 1.388354  611.9610       4.846832  651.1234       9.693664  572.7986       9.693664  255.1559 1.899557  239.3158 2.025287  15.84009       2.776708 
1 1 1 7  6  7  o 266.8754 1.905544  712.5328       7.189467  691.2228       14.37893  733.8427       14.37893  262.8829 2.734855  270.8679 2.654234  -7.984955      3.811088 
1 1 1 7  6  8  o 457.2737 2.460025  2092.620       15.89761  2003.034       31.79522  2182.205       31.79522  447.4781 3.552712  467.0693 3.403694  -19.59125      4.920051 
1 1 1 7  6  9  o 321.2951 1.827954  1032.601       8.304239  1009.078       16.60848  1056.125       16.60848  317.6344 2.614402  324.9558 2.555498  -7.321411      3.655908 
1 1 1 7  6  10 o 319.8928 1.739496  1024.960       7.851869  946.0046       15.70374  1103.914       15.70374  307.5519 2.553022  332.2336 2.363358  -24.68170      3.478991 
1 1 1 7  6  11 o 263.7382 1.446947  695.6981       5.396140  682.6279       10.79228  708.7684       10.79228  261.2603 2.065426  266.2161 2.026977  -4.955780      2.893894 
1 1 1 7  6  12 o 354.4072 2.279780  1256.638       11.42237  1217.976       22.84473  1295.300       22.84473  348.9529 3.273327  359.8616 3.174100  -10.90878      4.559559 
1 1 1 7  6  13 o 221.3158 1.357581  489.8532       4.249056  488.8192       8.498112  490.8871       8.498112  221.0822 1.921935  221.5493 1.917882  -0.4671936     2.715163 
1 1 1 7  6  14 o 418.6920 2.480263  1753.713       14.68590  1742.533       29.37180  1764.893       29.37180  417.3568 3.518788  420.0271 3.496418  -2.670227      4.960525 
1 1 1 7  6  15 o 181.9383 1.293960  331.1356       3.328158  320.8926       6.656316  341.3785       6.656316  179.1233 1.858026  184.7532 1.801407  -5.629929      2.587920 
1 1 1 7  6  16 o 328.1606 2.037024  1078.630       9.435166  1000.935       18.87033  1156.325       18.87033  316.3227 2.982767  339.9985 2.775061  -23.67584      4.074048 
1 1 1 7  6  17 o 268.5411 1.846532  721.4349       7.011751  708.0576       14.02350  734.8121       14.02350  266.0504 2.635497  271.0319 2.587058  -4.981476      3.693063 
1 1 1 7  6  18 o 352.5989 2.237978  1244.893       11.14771  1311.391       22.29543  1178.394       22.29543  362.0287 3.079235  343.1692 3.248460  18.85956       4.475956 
1 1 1 7  6  19 o 207.9361 1.527367  432.5151       4.491398  435.3101       8.982796  429.7201       8.982796  208.6082 2.153030  207.2640 2.166993  1.344162       3.054734 
1 1 1 7  6  20 o 51.82302 2.457666  27.44923       1.744860  35.25262       3.489719  19.64583       3.489719  59.35192 2.939854  44.29413 3.939257  15.05779       4.915332 
1 1 1 7  6  21 o 147.7993 1.415526  218.6406       2.956567  228.2858       5.913135  208.9954       5.913135  151.0622 1.957185  144.5364 2.045552  6.525864       2.831053 
1 1 1 7  6  22 o 104.7408 1.538182  109.7807       2.278011  107.3089       4.556022  112.2526       4.556022  103.5608 2.199686  105.9208 2.150675  -2.360001      3.076365 
1 1 1 7  6  23 o 156.4130 1.584937  244.7973       3.505875  245.8959       7.011751  243.6987       7.011751  156.7642 2.236401  156.0618 2.246466  0.7023926      3.169874 
1 1 1 7  6  24 o 268.6673 1.913819  722.6949       7.270248  706.5712       14.54050  738.8187       14.54050  265.6666 2.736607  271.6680 2.676152  -6.001404      3.827637 
1 1 1 7  6  25 o 70.48577 2.546609  49.80928       2.536509  47.53127       5.073017  52.08729       5.073017  68.86983 3.683048  72.10171 3.517960  -3.231873      5.093219 
1 1 1 7  6  26 f 268.7886 1.904124  723.2604       7.237936  718.6882       14.47587  727.8326       14.47587  267.9381 2.701346  269.6392 2.684304  -1.701019      3.808249 
1 1 1 7  6  27 o 109.8834 2.172997  120.9608       3.376626  122.3987       6.753253  119.5229       6.753253  110.5377 3.054729  109.2291 3.091325  1.308563       4.345994 
1 1 1 7  6  28 o 159.1933 1.750384  254.3779       3.925934  229.0290       7.851868  279.7268       7.851868  151.2316 2.595974  167.1550 2.348679  -15.92337      3.500768 
1 1 1 7  6  29 o 60.91776 3.976752  37.36907       3.425095  36.38355       6.850189  38.35460       6.850189  60.10887 5.698152  61.72666 5.548810  -1.617794      7.953504 
1 1 1 7  6  30 o 97.76888 2.867208  96.09652       3.958246  89.95721       7.916492  102.2358       7.916492  94.62917 4.182903  100.9086 3.922606  -6.279419      5.734415 
1 1 1 7  6  31 o 143.4933 2.454427  206.7820       4.976081  196.4583       9.952163  217.1058       9.952163  139.8961 3.556985  147.0906 3.383003  -7.194580      4.908854 
1 1 1 7  6  32 o 187.8188 2.051377  354.0611       5.444608  338.1150       10.88922  370.0072       10.88922  183.5737 2.965897  192.0639 2.834790  -8.490143      4.102753 
1 1 1 7  6  33 o 116.8459 3.343956  137.8923       5.525389  136.1637       11.05078  139.6211       11.05078  116.1061 4.758912  117.5856 4.699035  -1.479469      6.687912 
1 1 1 7  6  34 o 31.46198 12.49912  6.882501       11.72933  6.882501       11.72933  ?              ?         31.46198 12.49912  ?        ?         ?              ?        
1 1 1 7  6  35 o 33.88585 13.42820  8.885859       13.50651  8.885859       13.50651  ?              ?         33.88585 13.42820  ?        ?         ?              ?        
1 1 1 7  6  36 o 79.18024 9.426748  66.82166       14.92824  66.82166       14.92824  ?              ?         79.18024 9.426748  ?        ?         ?              ?        
1 1 1 7  6  37 o 26.96780 12.61113  -10.50147      16.83466  -10.50147      16.83466  ?              ?         26.96780 12.61113  ?        ?         ?              ?        
1 1 1 7  6  38 o 31.79849 14.49196  -3.263534      20.48594  -3.263534      20.48594  ?              ?         31.79849 14.49196  ?        ?         ?              ?        
1 1 1 7  6  39 o 38.75560 16.09358  15.83298       20.51826  15.83298       20.51826  ?              ?         38.75560 16.09358  ?        ?         ?              ?        
1 1 1 7  7  0  o 116.2011 1.766668  135.1297       4.103651  135.1297       4.103651  135.1297       4.103651  116.2011 1.766668  116.2011 1.766668  0.000000       0.000000 
1 1 1 7  7  1  o 82.60099 0.8196691 68.43727       0.9532103 75.90139       1.906421  60.97314       1.906421  87.11917 1.094145  78.08281 1.220768  9.036362       1.639338 
1 1 1 7  7  2  o 376.5891 1.927058  1418.991       10.25913  1373.592       20.51826  1464.390       20.51826  370.5614 2.768537  382.6167 2.681307  -12.05527      3.854115 
1 1 1 7  7  3  o 575.3108 2.870347  3315.718       23.31326  3540.126       46.62653  3091.310       46.62653  594.8140 3.919421  555.8076 4.194485  39.00647       5.740693 
1 1 1 7  7  4  o 326.9521 1.737432  1069.550       8.029586  1108.277       16.05917  1030.824       16.05917  332.8744 2.412196  321.0298 2.501196  11.84460       3.474863 
1 1 1 7  7  5  f 165.8624 1.051279  275.8817       2.455728  304.8011       4.911457  246.9622       4.911457  174.5803 1.406647  157.1444 1.562720  17.43582       2.102558 
1 1 1 7  7  6  o 271.7172 1.475864  738.4310       5.670794  749.1910       11.34159  727.6710       11.34159  273.6971 2.071923  269.7372 2.102340  3.959991       2.951728 
1 1 1 7  7  7  o 108.1753 0.9495607 118.6989       1.421737  90.70039       2.843475  146.6974       2.843475  95.23398 1.492889  121.1165 1.173859  -25.88257      1.899121 
1 1 1 7  7  8  o 733.1802 4.302759  5382.051       44.59085  5181.393       89.18171  5582.710       89.18171  719.4961 6.197512  746.8644 5.970409  -27.36829      8.605518 
1 1 1 7  7  9  o 331.2634 1.925743  1098.050       9.015107  1146.373       18.03021  1049.727       18.03021  338.5571 2.662802  323.9697 2.782701  14.58746       3.851486 
1 1 1 7  7  10 o 145.4861 1.324958  212.2913       2.714226  189.4788       5.428452  235.1037       5.428452  137.6460 1.971888  153.3262 1.770230  -15.68015      2.649916 
1 1 1 7  7  11 o 66.32150 1.624687  44.09001       1.518674  39.90559       3.037348  48.27445       3.037348  63.16684 2.404227  69.47616 2.185892  -6.309315      3.249374 
1 1 1 7  7  12 o 601.3751 4.012167  3619.420       34.12170  3646.013       68.24340  3592.827       68.24340  603.5862 5.653161  599.1641 5.694883  4.422058       8.024333 
1 1 1 7  7  13 o 333.8871 2.054677  1115.708       9.693664  1062.555       19.38733  1168.862       19.38733  325.9272 2.974180  341.8469 2.835674  -15.91965      4.109355 
1 1 1 7  7  14 o 441.6431 2.677451  1951.561       16.72157  1924.677       33.44314  1978.445       33.44314  438.5995 3.812492  444.6867 3.760303  -6.087189      5.354902 
1 1 1 7  7  15 o 292.1492 1.830454  853.8502       7.561058  833.1381       15.12212  874.5624       15.12212  288.6044 2.619869  295.6940 2.557055  -7.089600      3.660908 
1 1 1 7  7  16 o 522.5635 3.270516  2733.129       24.16954  2723.629       48.33907  2742.629       48.33907  521.6545 4.633246  523.4724 4.617156  -1.817932      6.541032 
1 1 1 7  7  17 o 287.8933 2.029510  829.6807       8.255772  789.6459       16.51154  869.7156       16.51154  280.9402 2.938622  294.8463 2.800025  -13.90613      4.059019 
1 1 1 7  7  18 o 345.8564 2.219734  1196.909       10.85690  1189.768       21.71381  1204.050       21.71381  344.8241 3.148534  346.8888 3.129794  -2.064728      4.439468 
1 1 1 7  7  19 o 249.0367 1.703144  620.7661       5.993915  593.3169       11.98783  648.2153       11.98783  243.5256 2.461308  254.5477 2.354732  -11.02216      3.406288 
1 1 1 7  7  20 o 37.04886 3.333866  13.76500       1.744860  14.50818       3.489719  13.02182       3.489719  38.05183 4.585481  36.04589 4.840662  2.005943       6.667731 
1 1 1 7  7  21 o 212.0381 1.574099  449.9960       4.717583  432.6928       9.435166  467.2992       9.435166  207.9579 2.268528  216.1183 2.182871  -8.160400      3.148198 
1 1 1 7  7  22 o 325.3484 2.106860  1059.647       9.693664  1068.500       19.38733  1050.793       19.38733  326.7090 2.967064  323.9877 2.991985  2.721252       4.213720 
1 1 1 7  7  23 o 348.9901 2.141623  1219.705       10.56609  1181.948       21.13219  1257.462       21.13219  343.5807 3.075288  354.3995 2.981407  -10.81888      4.283245 
1 1 1 7  7  24 o 34.02338 4.292400  11.84243       2.019513  11.08309       4.039027  12.60176       4.039027  32.63546 6.416725  35.41130 5.703019  -2.775845      8.584800 
1 1 1 7  7  25 o 259.3329 1.857132  673.8551       6.801721  633.1578       13.60344  714.5522       13.60344  251.4863 2.704608  267.1794 2.545751  -15.69304      3.714263 
1 1 1 7  7  26 o 150.8553 1.781371  227.9627       3.796685  216.3303       7.593370  239.5951       7.593370  146.9998 2.582782  154.7108 2.454053  -7.710983      3.562743 
1 1 1 7  7  27 o 31.11192 5.331025  9.774444       2.633445  3.037348       5.266891  16.51154       5.266891  21.75321 8.446156  40.47062 6.507054  -18.71741      10.66205 
1 1 1 7  7  28 o 141.0220 2.025448  199.2210       4.039027  202.5653       8.078053  195.8766       8.078053  142.2077 2.840231  139.8362 2.888398  2.371490       4.050896 
1 1 1 7  7  29 o 72.30865 3.598123  52.70122       3.667436  57.58036       7.334872  47.82208       7.334872  75.68248 4.845819  68.93482 5.320150  6.747658       7.196247 
1 1 1 7  7  30 o 112.8593 2.789986  128.1018       4.442930  138.0055       8.885859  118.1981       8.885859  117.2469 3.789379  108.4716 4.095936  8.775261       5.579972 
1 1 1 7  7  31 o 182.5570 2.072802  334.3184       5.347671  348.7780       10.69534  319.8586       10.69534  186.5173 2.867118  178.5967 2.994272  7.920654       4.145604 
1 1 1 7  7  32 o 29.68366 7.327778  4.039027       4.669115  -8.627361      9.338230  16.70542       9.338230  19.99027 9.359903  39.37705 11.27730  -19.38678      14.65556 
1 1 1 7  7  33 o 77.82803 4.493675  62.12024       4.895300  72.15318       9.790600  52.08729       9.790600  84.27362 5.808817  71.38245 6.857848  12.89117       8.987350 
1 1 1 7  7  34 o 86.95208 4.507484  77.30697       5.541545  75.44902       11.08309  79.16492       11.08309  85.88371 6.452382  88.02045 6.295746  -2.136749      9.014968 
1 1 1 7  7  35 o 37.15979 13.62182  13.76500       13.24801  13.76500       13.24801  ?              ?         37.15979 13.62182  ?        ?         ?              ?        
1 1 1 7  7  36 o 35.76068 13.66048  12.31095       13.63575  12.31095       13.63575  ?              ?         35.76068 13.66048  ?        ?         ?              ?        
1 1 1 7  7  37 o 77.93295 9.453235  65.62611       14.73437  65.62611       14.73437  ?              ?         77.93295 9.453235  ?        ?         ?              ?        
1 1 1 7  7  38 o 49.27876 16.27844  31.92447       18.64415  31.92447       18.64415  ?              ?         49.27876 16.27844  ?        ?         ?              ?        
1 1 1 7  7  39 o 74.48470 14.59757  71.24844       20.97063  71.24844       20.97063  ?              ?         74.48470 14.59757  ?        ?         ?              ?        
1 1 1 7  8  0  o 307.9142 3.243424  948.5897       19.96895  948.5897       19.96895  948.5897       19.96895  307.9142 3.243424  307.9142 3.243424  0.000000       0.000000 
1 1 1 7  8  1  o 315.5873 1.662317  997.8820       7.399497  1081.425       14.79899  914.3387       14.79899  328.8235 2.250295  302.3512 2.447319  26.47229       3.324634 
1 1 1 7  8  2  o 254.0679 1.385069  645.6303       4.976081  634.4503       9.952163  656.8104       9.952163  251.8677 1.975672  256.2681 1.941748  -4.400406      2.770138 
1 1 1 7  8  3  o 142.8706 0.9677666 204.1647       1.954889  198.9463       3.909778  209.3831       3.909778  141.0443 1.386010  144.6969 1.351023  -3.652557      1.935533 
1 1 1 7  8  4  o 235.0948 1.312027  552.7489       4.362149  552.1511       8.724298  553.3467       8.724298  234.9677 1.856489  235.2219 1.854482  -0.2542419     2.624053 
1 1 1 7  8  5  o 102.9516 0.9101925 106.0164       1.324801  109.0214       2.649601  103.0113       2.649601  104.4111 1.268832  101.4922 1.305323  2.918892       1.820385 
1 1 1 7  8  6  f 293.2227 1.874668  860.1511       7.771087  833.6227       15.54217  886.6795       15.54217  288.6991 2.691760  297.7462 2.609970  -9.047150      3.749336 
1 1 1 7  8  7  o 632.0605 3.299673  3997.829       29.48490  3878.629       58.96979  4117.028       58.96979  622.6310 4.735533  641.4899 4.596314  -18.85889      6.599347 
1 1 1 7  8  8  o 303.4225 1.735719  920.7689       7.447966  915.7928       14.89593  925.7449       14.89593  302.6026 2.461303  304.2426 2.448035  -1.639984      3.471439 
1 1 1 7  8  9  o 531.0989 3.000686  2821.664       22.53777  2821.535       45.07554  2821.793       45.07554  531.0867 4.243708  531.1111 4.243514  -0.2441406E-01 6.001372 
1 1 1 7  8  10 o 576.3835 3.571618  3324.038       29.11330  3323.505       58.22661  3324.572       58.22661  576.3372 5.051436  576.4298 5.050624  -0.9259033E-01 7.143235 
1 1 1 7  8  11 o 132.2429 1.378423  175.3099       2.568821  192.2900       5.137642  158.3298       5.137642  138.6629 1.852565  125.8229 2.041617  12.84006       2.756846 
1 1 1 7  8  12 o 413.5137 2.823591  1710.738       16.51154  1692.287       33.02308  1729.188       33.02308  411.2827 4.014645  415.7446 3.971559  -4.461823      5.647181 
1 1 1 7  8  13 o 530.2985 3.087078  2813.958       23.15170  2812.811       46.30340  2815.105       46.30340  530.1903 4.366678  530.4066 4.364897  -0.2163086     6.174156 
1 1 1 7  8  14 o 522.5279 3.047947  2732.385       22.52161  2770.934       45.04323  2693.837       45.04323  526.2166 4.279913  518.8392 4.340769  7.377319       6.095895 
1 1 1 7  8  15 o 268.6421 1.761070  722.0002       6.688628  701.7243       13.37726  742.2762       13.37726  264.8683 2.525265  272.4159 2.455301  -7.547546      3.522139 
1 1 1 7  8  16 f 335.2125 2.330453  1125.160       11.03462  1061.779       22.06924  1188.540       22.06924  325.7588 3.387360  344.6663 3.201538  -18.90756      4.660906 
1 1 1 7  8  17 o 327.8627 2.230460  1075.722       10.33991  1100.231       20.67982  1051.213       20.67982  331.6003 3.118184  324.1250 3.190099  7.475311       4.460920 
1 1 1 7  8  18 o 145.3763 1.654387  211.7742       3.392782  194.4872       6.785565  229.0613       6.785565  139.4307 2.433311  151.3220 2.242095  -11.89124      3.308775 
1 1 1 7  8  19 o 53.03704 2.894064  28.49937       2.132606  34.60638       4.265213  22.39237       4.265213  58.79435 3.627230  47.27974 4.510613  11.51461       5.788129 
1 1 1 7  8  20 o 437.2569 2.879464  1915.242       17.80403  1883.479       35.60806  1947.005       35.60806  433.6248 4.105860  440.8889 4.038212  -7.264099      5.758927 
1 1 1 7  8  21 o 80.04424 1.883959  64.44671       2.116450  55.31851       4.232900  73.57491       4.232900  74.34227 2.846900  85.74622 2.468272  -11.40395      3.767919 
1 1 1 7  8  22 o 131.7291 1.699855  173.6458       3.166597  171.9333       6.333194  175.3584       6.333194  131.0791 2.415792  132.3791 2.392067  -1.300049      3.399710 
1 1 1 7  8  23 o 37.16182 3.531138  14.34662       1.744860  18.48259       3.489719  10.21066       3.489719  42.94010 4.063473  31.38354 5.776152  11.55656       7.062276 
1 1 1 7  8  24 f 32.21577 4.985830  10.85690       2.471884  18.90265       4.943769  2.811163       4.943769  43.36769 5.699829  21.06386 8.182051  22.30384       9.971660 
1 1 1 7  8  25 o 107.3893 1.792187  115.6454       2.714226  105.6933       5.428452  125.5976       5.428452  102.7556 2.641438  112.0230 2.422919  -9.267365      3.584374 
1 1 1 7  8  26 o 185.3046 1.763343  343.7858       4.620646  338.7289       9.241293  348.8427       9.241293  183.9402 2.512038  186.6691 2.475314  -2.728928      3.526686 
1 1 1 7  8  27 f 205.6956 1.800632  423.8393       5.234579  406.1968       10.46916  441.4818       10.46916  201.4071 2.599004  209.9841 2.492845  -8.576981      3.601264 
1 1 1 7  8  28 o 34.42435 5.610528  12.35942       2.891943  5.686950       5.783886  19.03189       5.783886  25.42038 9.031512  43.42831 6.659120  -18.00793      11.22106 
1 1 1 7  8  29 o 139.7799 1.888403  195.7474       3.732061  190.7713       7.464121  200.7235       7.464121  137.9999 2.704394  141.5598 2.636384  -3.559937      3.776806 
1 1 1 7  8  30 o 42.53922 6.025122  19.87201       3.764373  34.38020       7.528745  5.363828       7.528745  58.29507 6.457446  26.78335 10.17397  31.51172       12.05024 
1 1 1 7  8  31 f 105.8905 3.132689  112.9473       4.685271  119.4906       9.370542  106.4041       9.370542  108.9802 4.299197  102.8009 4.557615  6.179222       6.265377 
1 1 1 7  8  32 o 57.90610 6.020427  34.50945       4.927613  33.24927       9.855226  35.76962       9.855226  56.81798 8.672629  58.99422 8.352704  -2.176235      12.04085 
1 1 1 7  8  33 o 149.6982 2.979987  226.2824       6.300881  213.3252       12.60176  239.2397       12.60176  145.3704 4.334363  154.0260 4.090792  -8.655563      5.959974 
1 1 1 7  8  34 o 53.22676 11.84388  31.76291       12.27864  31.76291       12.27864  ?              ?         53.22676 11.84388  ?        ?         ?              ?        
1 1 1 7  8  35 o 57.90922 12.78533  38.45153       14.41125  38.45153       14.41125  ?              ?         57.90922 12.78533  ?        ?         ?              ?        
1 1 1 7  8  36 o 34.16483 13.64806  9.790600       14.05581  9.790600       14.05581  ?              ?         34.16483 13.64806  ?        ?         ?              ?        
1 1 1 7  8  37 f 27.23724 12.78778  -11.89089      17.86865  -11.89089      17.86865  ?              ?         27.23724 12.78778  ?        ?         ?              ?        
1 1 1 7  8  38 o 78.59693 12.10728  71.73312       19.03189  71.73312       19.03189  ?              ?         78.59693 12.10728  ?        ?         ?              ?        
1 1 1 7  9  0  o 663.4095 6.447645  4404.833       85.53043  4404.833       85.53043  4404.833       85.53043  663.4095 6.447645  663.4095 6.447645  0.000000       0.000000 
1 1 1 7  9  1  f 378.2168 1.927097  1430.769       10.30760  1425.744       20.61519  1435.793       20.61519  377.5525 2.730109  378.8810 2.720536  -1.328522      3.854194 
1 1 1 7  9  2  o 562.9205 2.777009  3170.652       22.10155  3085.913       44.20311  3255.391       44.20311  555.3938 3.979439  570.4472 3.874426  -15.05341      5.554018 
1 1 1 7  9  3  f 800.5595 3.871541  6413.958       43.83152  6375.264       87.66303  6452.652       87.66303  798.1429 5.491688  802.9761 5.458632  -4.833252      7.743081 
1 1 1 7  9  4  o 620.4394 3.053151  3851.454       26.78683  3912.783       53.57365  3790.126       53.57365  625.3818 4.283276  615.4970 4.352064  9.884766       6.106302 
1 1 1 7  9  5  o 713.7646 3.495320  5098.706       35.26878  5261.559       70.53757  4935.852       70.53757  725.1727 4.863502  702.3566 5.021492  22.81610       6.990639 
1 1 1 7  9  6  o 517.8157 2.716039  2682.269       19.88817  2645.013       39.77633  2719.525       39.77633  514.2183 3.867651  521.4131 3.814282  -7.194824      5.432077 
1 1 1 7  9  7  o 384.4104 2.136763  1477.977       11.61624  1474.536       23.23248  1481.418       23.23248  383.9628 3.025356  384.8580 3.018319  -0.8952026     4.273526 
1 1 1 7  9  8  o 356.7205 2.037131  1272.843       10.27528  1246.799       20.55057  1298.886       20.55057  353.0701 2.910268  360.3709 2.851308  -7.300812      4.074262 
1 1 1 7  9  9  o 477.4150 2.666135  2280.224       17.99790  2327.934       35.99580  2232.516       35.99580  482.4117 3.730819  472.4184 3.809738  9.993225       5.332271 
1 1 1 7  9  10 o 426.3113 2.732176  1818.741       16.46307  1749.028       32.92615  1888.455       32.92615  418.1349 3.937263  434.4877 3.789077  -16.35275      5.464352 
1 1 1 7  9  11 o 369.0676 2.460997  1362.622       12.84410  1380.539       25.68821  1344.705       25.68821  371.4950 3.457410  366.6403 3.503190  4.854706       4.921994 
1 1 1 7  9  12 o 202.2959 1.798742  409.7673       5.137642  436.7319       10.27528  382.8028       10.27528  208.9605 2.458666  195.6313 2.626186  13.32925       3.597484 
1 1 1 7  9  13 o 362.0049 2.188082  1311.391       11.19618  1359.892       22.39237  1262.891       22.39237  368.7038 3.036633  355.3060 3.151138  13.39780       4.376164 
1 1 1 7  9  14 o 376.5331 2.302839  1418.345       12.26249  1412.011       24.52497  1424.678       24.52497  375.6921 3.263973  377.3741 3.249425  -1.681976      4.605679 
1 1 1 7  9  15 o 336.2450 2.287037  1131.299       10.87306  1104.399       21.74612  1158.199       21.74612  332.2450 3.272604  340.2451 3.195656  -8.000092      4.574074 
1 1 1 7  9  16 o 305.9667 2.124855  936.7472       9.192825  917.4084       18.38565  956.0861       18.38565  302.8065 3.035875  309.1270 2.973802  -6.320587      4.249710 
1 1 1 7  9  17 o 269.6061 2.023423  727.7842       7.706463  767.0920       15.41293  688.4763       15.41293  276.8959 2.783162  262.3163 2.937852  14.57968       4.046846 
1 1 1 7  9  18 o 27.09433 4.526721  7.173312       2.035670  13.63575       4.071339  0.7108687      4.071339  36.88295 5.519270  17.30570 7.176523  19.57725       9.053443 
1 1 1 7  9  19 o 40.24199 4.099645  17.19010       2.132606  10.40453       4.265213  23.97566       4.265213  31.56365 6.944384  48.92033 4.359345  -17.35668      8.199290 
1 1 1 7  9  20 o 40.86903 4.182806  17.28703       2.294167  12.86026       4.588334  21.71381       4.588334  35.19822 6.758981  46.53985 4.929468  -11.34164      8.365613 
1 1 1 7  9  21 o 210.8620 1.690413  444.9392       5.040706  440.7063       10.08141  449.1721       10.08141  209.8583 2.401956  211.8658 2.379198  -2.007416      3.380825 
1 1 1 7  9  22 o 213.3537 1.751733  455.6992       5.283047  439.8015       10.56609  471.5967       10.56609  209.6280 2.520201  217.0793 2.433694  -7.451294      3.503467 
1 1 1 7  9  23 o 181.5723 1.737054  330.0531       4.459085  339.4398       8.918171  320.6664       8.918171  184.1571 2.421349  178.9874 2.491284  5.169678       3.474108 
1 1 1 7  9  24 o 235.9361 1.752832  557.1919       5.848510  560.0676       11.69702  554.3160       11.69702  236.5455 2.472467  235.3266 2.485273  1.218872       3.505664 
1 1 1 7  9  25 o 123.6317 1.905794  153.1437       3.328158  144.5325       6.656316  161.7549       6.656316  120.1491 2.770022  127.1143 2.618239  -6.965202      3.811588 
1 1 1 7  9  26 o 43.81451 4.361362  19.35502       2.698070  20.61519       5.396140  18.09484       5.396140  45.25259 5.962244  42.37643 6.366912  2.876160       8.722725 
1 1 1 7  9  27 o 205.0232 1.872492  420.9959       5.428452  429.2031       10.85690  412.7885       10.85690  207.0247 2.622127  203.0216 2.673829  4.003113       3.744985 
1 1 1 7  9  28 o 107.9724 2.444312  116.8895       3.732061  118.6181       7.464121  115.1607       7.464121  108.7730 3.431055  107.1719 3.482312  1.601067       4.888624 
1 1 1 7  9  29 o 109.9033 2.501376  121.3970       3.877466  131.5753       7.754931  111.2187       7.754931  114.5339 3.385431  105.2727 3.683258  9.261185       5.002753 
1 1 1 7  9  30 o 29.97460 7.474563  8.223457       3.958246  7.108687       7.916492  9.338230       7.916492  28.83149 10.53374  31.11771 10.60739  -2.286222      14.94913 
1 1 1 7  9  31 o 91.13147 3.115485  84.20564       3.974402  70.50525       7.948804  97.90601       7.948804  83.61465 4.753237  98.64828 4.028861  -15.03364      6.230970 
1 1 1 7  9  32 o 136.6965 2.590907  187.9602       5.008393  190.3189       10.01679  185.6013       10.01679  137.5593 3.640897  135.8338 3.687149  1.725555       5.181814 
1 1 1 7  9  33 o 17.57388 8.689034  -24.36341      11.27696  -24.36341      11.27696  ?              ?         17.57388 8.689034  ?        ?         ?              ?        
1 1 1 7  9  34 o 49.15421 12.25551  27.40076       12.02014  27.40076       12.02014  ?              ?         49.15421 12.25551  ?        ?         ?              ?        
1 1 1 7  9  35 o 68.42345 9.822569  50.05162       13.44188  50.05162       13.44188  ?              ?         68.42345 9.822569  ?        ?         ?              ?        
1 1 1 7  9  36 o 58.61888 13.30974  40.74570       15.25136  40.74570       15.25136  ?              ?         58.61888 13.30974  ?        ?         ?              ?        
1 1 1 7  9  37 o 38.18862 14.88190  15.44524       16.38229  15.44524       16.38229  ?              ?         38.18862 14.88190  ?        ?         ?              ?        
1 1 1 7  9  38 o 28.99449 13.16623  -2.003357      16.57616  -2.003357      16.57616  ?              ?         28.99449 13.16623  ?        ?         ?              ?        
1 1 1 7  10 0  o 280.1599 3.028336  785.2514       16.96391  785.2514       16.96391  785.2514       16.96391  280.1599 3.028336  280.1599 3.028336  0.000000       0.000000 
1 1 1 7  10 1  o 700.8910 3.402049  4915.366       33.71780  4998.667       67.43559  4832.065       67.43559  706.8335 4.770260  694.9485 4.851841  11.88501       6.804097 
1 1 1 7  10 2  o 526.9290 2.616952  2777.445       19.50042  2807.317       39.00084  2747.572       39.00084  529.7636 3.680966  524.0944 3.720784  5.669189       5.233903 
1 1 1 7  10 3  o 279.7328 1.495809  782.9572       5.913135  748.4478       11.82627  817.4667       11.82627  273.5645 2.161514  285.9011 2.068245  -12.33658      2.991619 
1 1 1 7  10 4  o 318.3675 1.679961  1013.941       7.561058  1045.752       15.12212  982.1297       15.12212  323.3635 2.338253  313.3715 2.412810  9.992035       3.359923 
1 1 1 7  10 5  o 572.4224 2.836153  3277.848       22.95783  3322.633       45.91566  3233.063       45.91566  576.3342 3.983423  568.5104 4.038242  7.823792       5.672307 
1 1 1 7  10 6  o 326.8635 1.848902  1068.549       8.546581  1073.056       17.09316  1064.041       17.09316  327.5530 2.609220  326.1740 2.620252  1.379028       3.697803 
1 1 1 7  10 7  o 559.6496 2.957961  3133.347       23.41020  3099.905       46.82039  3166.791       46.82039  556.6617 4.205462  562.6375 4.160796  -5.975708      5.915923 
1 1 1 7  10 8  o 228.3465 1.428366  522.0847       4.604490  486.2988       9.208981  557.8704       9.208981  220.5107 2.088103  236.1824 1.949549  -15.67171      2.856732 
1 1 1 7  10 9  o 134.6819 1.172238  181.5785       2.229543  192.8070       4.459085  170.3500       4.459085  138.8505 1.605715  130.5134 1.708286  8.337051       2.344475 
1 1 1 7  10 10 o 426.9520 2.716033  1823.718       16.39845  1846.869       32.79690  1800.566       32.79690  429.6633 3.816581  424.2407 3.865365  5.422577       5.432065 
1 1 1 7  10 11 o 364.5081 2.392225  1329.502       12.32711  1287.480       24.65422  1371.524       24.65422  358.7439 3.436187  370.2724 3.329201  -11.52847      4.784450 
1 1 1 7  10 12 o 399.9012 2.780192  1600.359       15.71989  1562.166       31.43978  1638.552       31.43978  395.1259 3.978451  404.6765 3.884557  -9.550629      5.560383 
1 1 1 7  10 13 o 312.5627 1.955413  977.2344       8.643517  976.8951       17.28703  977.5737       17.28703  312.5084 2.765851  312.6169 2.764891  -0.1085510     3.910825 
1 1 1 7  10 14 o 248.3942 1.856667  617.8903       6.510911  576.0622       13.02182  659.7184       13.02182  239.9745 2.713168  256.8139 2.535264  -16.83942      3.713334 
1 1 1 7  10 15 o 224.7549 1.693038  505.3953       5.379983  492.2766       10.75997  518.5140       10.75997  221.8364 2.425203  227.6733 2.363027  -5.836929      3.386075 
1 1 1 7  10 16 o 133.3601 1.430586  177.8949       2.698070  178.4604       5.396140  177.3294       5.396140  133.5721 2.019935  133.1481 2.026367  0.4240112      2.861171 
1 1 1 7  10 17 o 156.8119 1.610350  246.0252       3.570500  240.4029       7.140999  251.6475       7.140999  155.0192 2.303263  158.6046 2.251196  -3.585403      3.220699 
1 1 1 7  10 18 o 373.8394 2.469153  1399.103       13.05413  1399.733       26.10827  1398.473       26.10827  373.9237 3.491123  373.7552 3.492697  0.1685181      4.938306 
1 1 1 7  10 19 o 124.9180 1.720826  156.2296       3.037348  163.7906       6.074697  148.6685       6.074697  127.9444 2.373960  121.8916 2.491844  6.052818       3.441652 
1 1 1 7  10 20 o 184.1499 1.786991  339.4075       4.652959  331.9110       9.305918  346.9039       9.305918  182.1145 2.554963  186.1853 2.499100  -4.070847      3.573981 
1 1 1 7  10 21 o 196.4758 1.796715  386.3248       4.992237  389.0391       9.984474  383.6106       9.984474  197.1665 2.531990  195.7851 2.549855  1.381454       3.593429 
1 1 1 7  10 22 o 94.40570 2.070212  89.26250       2.762694  86.17667       5.525389  92.34830       5.525389  92.77137 2.977960  96.04003 2.876607  -3.268661      4.140424 
1 1 1 7  10 23 f 61.20169 2.655371  39.19471       2.148762  54.99538       4.297524  23.39404       4.297524  74.11038 2.899408  48.29300 4.449428  25.81738       5.310742 
1 1 1 7  10 24 o 49.75690 3.201138  24.88041       2.245699  27.10995       4.491398  22.65086       4.491398  51.99734 4.318872  47.51647 4.726148  4.480865       6.402276 
1 1 1 7  10 25 o 29.39383 5.305752  9.063575       2.213387  9.144357       4.426773  8.982796       4.426773  29.52053 7.484250  29.26712 7.522635  0.2534046      10.61150 
1 1 1 7  10 26 o 230.4556 1.829251  531.8106       5.961604  536.4474       11.92321  527.1738       11.92321  231.4616 2.575634  229.4496 2.598219  2.012009       3.658502 
1 1 1 7  10 27 o 29.14634 5.765150  8.078053       2.843475  14.96055       5.686950  1.195552       5.686950  37.76319 7.795664  20.52948 8.495614  17.23371       11.53030 
1 1 1 7  10 28 o 58.23385 3.519215  34.15401       2.891943  31.56903       5.783886  36.73899       5.783886  56.01437 5.162859  60.45333 4.783761  -4.438961      7.038429 
1 1 1 7  10 29 o 55.90377 4.393906  31.58519       3.473563  32.02140       6.947125  31.14897       6.947125  56.29392 6.170405  55.51363 6.257136  0.7802963      8.787812 
1 1 1 7  10 30 o 91.94462 3.356967  85.17500       4.362149  88.72934       8.724298  81.62065       8.724298  93.87749 4.646640  90.01175 4.846200  3.865738       6.713934 
1 1 1 7  10 31 f 123.9230 2.768825  154.5978       4.846832  146.0512       9.693664  163.1444       9.693664  120.4747 4.023112  127.3714 3.805276  -6.896683      5.537649 
1 1 1 7  10 32 o 56.75141 6.864832  34.20248       5.363828  30.59967       10.72766  37.80529       10.72766  53.14394 10.46579  60.35888 8.886559  -7.214939      13.72966 
1 1 1 7  10 33 o 57.57911 9.483933  34.80025       10.92153  34.80025       10.92153  ?              ?         57.57911 9.483933  ?        ?         ?              ?        
1 1 1 7  10 34 o 51.91051 11.86301  30.37348       12.05246  30.37348       12.05246  ?              ?         51.91051 11.86301  ?        ?         ?              ?        
1 1 1 7  10 35 o 75.37610 8.444993  60.00378       12.73101  60.00378       12.73101  ?              ?         75.37610 8.444993  ?        ?         ?              ?        
1 1 1 7  10 36 o 27.77291 12.64101  -4.782208      15.47755  -4.782208      15.47755  ?              ?         27.77291 12.64101  ?        ?         ?              ?        
1 1 1 7  10 37 o 28.52761 13.11540  -5.945447      17.25472  -5.945447      17.25472  ?              ?         28.52761 13.11540  ?        ?         ?              ?        
1 1 1 7  10 38 o 109.5482 9.482924  133.1586       20.77675  133.1586       20.77675  ?              ?         109.5482 9.482924  ?        ?         ?              ?        
1 1 1 7  11 0  o 372.8640 3.822586  1390.912       28.49937  1390.912       28.49937  1390.912       28.49937  372.8640 3.822586  372.8640 3.822586  0.000000       0.000000 
1 1 1 7  11 1  o 322.1926 1.706396  1038.563       7.771087  1077.451       15.54217  999.6753       15.54217  328.2275 2.367592  316.1578 2.457978  12.06973       3.412791 
1 1 1 7  11 2  o 339.1841 1.768271  1150.606       8.481956  1155.743       16.96391  1145.468       16.96391  339.9414 2.495123  338.4267 2.506290  1.514709       3.536542 
1 1 1 7  11 3  o 517.8715 2.568034  2682.819       18.80571  2728.928       37.61142  2636.709       37.61142  522.3233 3.600396  513.4197 3.662834  8.903625       5.136069 
1 1 1 7  11 4  o 265.4964 1.467978  705.1656       5.509233  680.3337       11.01847  729.9975       11.01847  260.8199 2.112275  270.1729 2.039151  -9.353027      2.935956 
1 1 1 7  11 5  o 544.8248 2.860111  2969.428       22.03693  2983.678       44.07386  2955.178       44.07386  546.1326 4.035088  543.5171 4.054505  2.615479       5.720222 
1 1 1 7  11 6  o 277.9099 1.626406  773.2797       6.381662  824.4138       12.76332  722.1456       12.76332  287.1096 2.222727  268.7101 2.374925  18.39954       3.252811 
1 1 1 7  11 7  o 281.4971 1.652276  792.6832       6.575536  815.9480       13.15107  769.4183       13.15107  285.6294 2.302121  277.3647 2.370718  8.264679       3.304552 
1 1 1 7  11 8  o 233.2963 1.538522  544.5577       5.073017  566.3038       10.14603  522.8116       10.14603  237.9569 2.131906  228.6357 2.218822  9.321228       3.077043 
1 1 1 7  11 9  o 185.1804 1.256127  343.6404       3.279690  312.8792       6.559380  374.4016       6.559380  176.8746 1.854245  193.4861 1.695052  -16.61150      2.512255 
1 1 1 7  11 10 o 283.4290 1.967095  803.5726       7.884180  793.0386       15.76836  814.1062       15.76836  281.5707 2.800071  285.2873 2.763593  -3.716553      3.934190 
1 1 1 7  11 11 o 260.9133 1.975794  681.2061       7.286404  707.3144       14.57281  655.0978       14.57281  265.9165 2.740109  255.9100 2.847252  10.00650       3.951588 
1 1 1 7  11 12 o 308.7554 2.216476  953.6949       9.677508  966.4260       19.35502  940.9640       19.35502  310.8170 3.113571  306.6937 3.155431  4.123322       4.432952 
1 1 1 7  11 13 f 474.2455 3.056197  2251.773       20.48594  2164.789       40.97189  2338.758       40.97189  465.0746 4.404872  483.4163 4.237743  -18.34167      6.112394 
1 1 1 7  11 14 o 198.1556 1.624329  393.4658       4.539866  426.4889       9.079732  360.4427       9.079732  206.4883 2.198608  189.8230 2.391631  16.66522       3.248657 
1 1 1 7  11 15 o 412.2010 2.721183  1701.626       15.84914  1783.279       31.69828  1619.973       31.69828  422.1056 3.754781  402.2965 3.939666  19.80905       5.442366 
1 1 1 7  11 16 o 53.87871 2.742780  29.11330       2.084138  26.62527       4.168275  31.60134       4.168275  51.56978 4.041393  56.18764 3.709246  -4.617855      5.485559 
1 1 1 7  11 17 o 107.3864 1.696010  115.5808       2.568821  105.8548       5.137642  125.3068       5.137642  102.8579 2.497447  111.9149 2.295335  -9.056992      3.392021 
1 1 1 7  11 18 o 49.43586 3.499803  24.65422       2.423416  20.74444       4.846832  28.56400       4.846832  45.48146 5.328360  53.39025 4.539061  -7.908791      6.999607 
1 1 1 7  11 19 o 45.74848 3.415629  21.16450       2.181074  25.07428       4.362149  17.25472       4.362149  50.02161 4.360265  41.47536 5.258723  8.546246       6.831258 
1 1 1 7  11 20 o 64.93945 2.870446  42.28053       2.633445  40.06715       5.266891  44.49392       5.266891  63.23526 4.164521  66.64365 3.951532  -3.408390      5.740892 
1 1 1 7  11 21 o 142.0410 1.938348  201.9675       3.893622  203.2438       7.787243  200.6911       7.787243  142.4902 2.732553  141.5917 2.749895  0.8985748      3.876696 
1 1 1 7  11 22 o 223.2436 1.929630  499.0136       6.090852  487.3005       12.18170  510.7268       12.18170  220.6202 2.760787  225.8670 2.696655  -5.246826      3.859260 
1 1 1 7  11 23 f 53.55580 4.042141  29.58183       2.940411  20.19513       5.880823  38.96853       5.880823  44.79232 6.564544  62.31927 4.718302  -17.52695      8.084282 
1 1 1 7  11 24 f 125.1439 2.127074  156.8435       3.764373  158.3298       7.528745  155.3571       7.528745  125.7378 2.993828  124.5501 3.022377  1.187721       4.254148 
1 1 1 7  11 25 o 45.67843 3.770300  21.22912       2.391104  25.84977       4.782208  16.60848       4.782208  50.73623 4.712813  40.62063 5.886427  10.11560       7.540599 
1 1 1 7  11 26 o 297.5756 2.011683  887.0025       8.465800  882.6728       16.93160  891.3324       16.93160  296.8480 2.851897  298.3031 2.837986  -1.455048      4.023367 
1 1 1 7  11 27 o 212.4817 1.881783  452.1771       5.654637  453.5019       11.30927  450.8523       11.30927  212.7934 2.657336  212.1700 2.665145  0.6234741      3.763567 
1 1 1 7  11 28 o 34.84111 6.189724  12.86026       3.053504  11.76165       6.107008  13.95888       6.107008  33.37405 8.959358  36.30817 8.542871  -2.934116      12.37945 
1 1 1 7  11 29 o 77.16830 3.555227  60.01994       3.877466  62.45951       7.754931  57.58036       7.754931  78.74899 4.923829  75.58762 5.129763  3.161369       7.110454 
1 1 1 7  11 30 o 23.25750 6.650850  -2.568821      4.055182  -13.60344      8.110365  8.465800       8.110365  16.27500 7.902647  30.23999 10.69969  -13.96498      13.30170 
1 1 1 7  11 31 o 34.03176 7.691702  11.92321       4.232900  9.402855       8.465800  14.44356       8.465800  31.32613 10.94657  36.73739 10.80841  -5.411263      15.38340 
1 1 1 7  11 32 o 51.14722 6.440386  27.69157       4.556022  29.33949       9.112044  26.04365       9.112044  53.16598 8.569431  49.12846 9.616608  4.037518       12.88077 
1 1 1 7  11 33 o 100.4545 4.199424  103.1891       5.961604  98.77844       11.92321  107.5997       11.92321  98.25921 6.067221  102.6499 5.807707  -4.390671      8.398848 
1 1 1 7  11 34 o 37.00697 12.88936  14.54050       11.72933  14.54050       11.72933  ?              ?         37.00697 12.88936  ?        ?         ?              ?        
1 1 1 7  11 35 o 76.08915 9.618608  62.42720       14.63743  62.42720       14.63743  ?              ?         76.08915 9.618608  ?        ?         ?              ?        
1 1 1 7  11 36 o 81.26969 9.403061  71.63618       15.28368  71.63618       15.28368  ?              ?         81.26969 9.403061  ?        ?         ?              ?        
1 1 1 7  11 37 o 49.83691 15.08396  32.31221       16.31767  32.31221       16.31767  ?              ?         49.83691 15.08396  ?        ?         ?              ?        
1 1 1 7  11 38 o 110.2075 9.118341  134.9681       20.09820  134.9681       20.09820  ?              ?         110.2075 9.118341  ?        ?         ?              ?        
1 1 1 7  12 0  o 425.1682 4.370960  1808.644       37.15905  1808.644       37.15905  1808.644       37.15905  425.1682 4.370960  425.1682 4.370960  0.000000       0.000000 
1 1 1 7  12 1  o 410.4929 2.070953  1685.583       12.02014  1723.210       24.04029  1647.955       24.04029  415.0761 2.895889  405.9096 2.961286  9.166443       4.141906 
1 1 1 7  12 2  o 938.2881 4.509864  8812.203       59.84222  8754.510       119.6844  8869.896       119.6844  935.2137 6.398775  941.3625 6.356979  -6.148865      9.019729 
1 1 1 7  12 3  o 122.6053 0.9703529 150.4618       1.680235  141.4629       3.360470  159.4608       3.360470  118.9354 1.412730  126.2751 1.330614  -7.339775      1.940706 
1 1 1 7  12 4  o 165.8999 1.316468  276.3825       3.069660  241.0814       6.139321  311.6836       6.139321  155.2606 1.977102  176.5391 1.738799  -21.27855      2.632936 
1 1 1 7  12 5  o 279.8350 1.616955  783.2803       6.397818  800.9552       12.79564  765.6056       12.79564  282.9931 2.260768  276.6769 2.312379  6.316162       3.233909 
1 1 1 7  12 6  o 348.4996 1.911423  1214.891       9.419011  1239.852       18.83802  1189.930       18.83802  352.0809 2.675241  344.9184 2.730794  7.162506       3.822845 
1 1 1 7  12 7  o 130.9989 1.125672  171.6910       2.084138  164.7277       4.168275  178.6542       4.168275  128.3412 1.623904  133.6567 1.559321  -5.315521      2.251343 
1 1 1 7  12 8  o 245.9844 1.535777  606.0156       5.331515  561.0370       10.66303  650.9942       10.66303  236.8419 2.251086  255.1270 2.089749  -18.28514      3.071554 
1 1 1 7  12 9  o 134.4165 1.116020  180.9807       2.116450  195.3596       4.232900  166.6018       4.232900  139.7652 1.514290  129.0679 1.639796  10.69730       2.232040 
1 1 1 7  12 10 o 43.61069 2.455793  19.12883       1.502518  16.34998       3.005036  21.90768       3.005036  40.42471 3.716831  46.79666 3.210738  -6.371952      4.911585 
1 1 1 7  12 11 o 102.9964 1.285232  106.6303       1.857952  121.6878       3.715904  91.57281       3.715904  110.3061 1.684361  95.68666 1.941705  14.61943       2.570464 
1 1 1 7  12 12 o 152.0015 1.559860  231.5009       3.344314  212.1620       6.688628  250.8397       6.688628  145.6401 2.296287  158.3629 2.111804  -12.72281      3.119720 
1 1 1 7  12 13 o 142.7648 1.433473  203.9709       2.891943  213.2283       5.783886  194.7134       5.783886  146.0070 1.980688  139.5226 2.072742  6.484421       2.866946 
1 1 1 7  12 14 o 192.7771 1.666165  371.8975       4.539866  386.3248       9.079732  357.4701       9.079732  196.5191 2.310140  189.0351 2.401600  7.483978       3.332331 
1 1 1 7  12 15 o 443.5411 2.901422  1970.189       18.19178  2036.412       36.38355  1903.965       36.38355  451.0064 4.033596  436.0757 4.171701  14.93069       5.802843 
1 1 1 7  12 16 o 204.0880 1.686311  416.9568       4.862988  436.7319       9.725976  397.1817       9.725976  208.9328 2.327537  199.2433 2.440728  9.689453       3.372623 
1 1 1 7  12 17 o 136.2656 1.560055  185.8275       3.005036  179.4620       6.010072  192.1930       6.010072  133.9299 2.243738  138.6013 2.168116  -4.671402      3.120110 
1 1 1 7  12 18 o 279.4287 2.019794  781.5193       7.981117  792.0370       15.96223  771.0018       15.96223  281.3107 2.837118  277.5468 2.875594  3.763947       4.039589 
1 1 1 7  12 19 o 257.1841 1.941607  662.1257       7.060219  645.5657       14.12044  678.6857       14.12044  253.9646 2.780001  260.4035 2.711261  -6.438950      3.883213 
1 1 1 7  12 20 o 144.4733 1.768127  209.2701       3.602812  191.5468       7.205624  226.9933       7.205624  138.3396 2.604325  150.6071 2.392193  -12.26750      3.536255 
1 1 1 7  12 21 o 156.0737 1.812801  244.2642       3.990559  264.8309       7.981117  223.6975       7.981117  162.6625 2.453275  149.4849 2.669539  13.17758       3.625603 
1 1 1 7  12 22 o 167.4388 1.988637  281.0032       4.701427  299.3403       9.402855  262.6660       9.402855  172.9146 2.718930  161.9630 2.902778  10.95157       3.977273 
1 1 1 7  12 23 o 79.17455 2.810131  62.99266       3.134285  56.61100       6.268569  69.37432       6.268569  75.14442 4.171014  83.20466 3.766958  -8.060234      5.620261 
1 1 1 7  12 24 o 145.2788 2.138938  211.4188       4.394461  213.0667       8.788922  209.7709       8.788922  145.8460 3.013084  144.7117 3.036702  1.134308       4.277877 
1 1 1 7  12 25 o 127.6901 2.426398  163.5159       4.378305  170.8347       8.756610  156.1972       8.756610  130.5559 3.353586  124.8243 3.507575  5.731636       4.852796 
1 1 1 7  12 26 o 148.0318 2.103683  220.9186       4.362149  255.8804       8.724298  185.9568       8.724298  159.8407 2.729060  136.2229 3.202213  23.61777       4.207367 
1 1 1 7  12 27 f 22.15003 5.936466  3.408938       2.601133  1.809484       5.202266  5.008393       5.202266  20.32679 8.226988  23.97326 8.560559  -3.646473      11.87293 
1 1 1 7  12 28 o 35.66294 5.540149  13.47419       2.859631  19.93664       5.719262  7.011751       5.719262  44.39777 6.440934  26.92811 9.015951  17.46967       11.08030 
1 1 1 7  12 29 o 141.5080 2.125139  200.9335       4.249056  210.7402       8.498112  191.1267       8.498112  144.9731 2.930928  138.0429 3.078070  6.930176       4.250277 
1 1 1 7  12 30 o 46.46387 6.088408  22.61855       3.909778  24.68653       7.819556  20.55057       7.819556  49.08684 7.965023  43.84089 9.210497  5.245949       12.17682 
1 1 1 7  12 31 o 64.93546 5.124626  43.23375       4.701427  45.39866       9.402855  41.06882       9.402855  66.60243 7.058943  63.26848 7.430916  3.333954       10.24925 
1 1 1 7  12 32 o 118.7437 3.117501  142.7715       5.218422  155.8095       10.43684  129.7335       10.43684  124.2337 4.200490  113.2538 4.607726  10.97993       6.235002 
1 1 1 7  12 33 f 114.1214 3.815536  133.9664       6.058540  106.8565       12.11708  161.0764       12.11708  102.2438 5.925584  125.9991 4.808399  -23.75535      7.631072 
1 1 1 7  12 34 o 62.94648 10.24090  42.74906       12.89257  42.74906       12.89257  ?              ?         62.94648 10.24090  ?        ?         ?              ?        
1 1 1 7  12 35 o 41.86773 14.15040  20.55057       14.08813  20.55057       14.08813  ?              ?         41.86773 14.15040  ?        ?         ?              ?        
1 1 1 7  12 36 o 29.65915 13.02237  1.518674       14.83131  1.518674       14.83131  ?              ?         29.65915 13.02237  ?        ?         ?              ?        
1 1 1 7  12 37 o 97.17415 8.961377  103.4637       17.41628  103.4637       17.41628  ?              ?         97.17415 8.961377  ?        ?         ?              ?        
1 1 1 7  13 0  o 196.8515 2.438394  387.7143       9.596727  387.7143       9.596727  387.7143       9.596727  196.8515 2.438394  196.8515 2.438394  0.000000       0.000000 
1 1 1 7  13 1  o 518.3601 2.552989  2688.537       18.70877  2606.917       37.41754  2770.158       37.41754  510.4872 3.664886  526.2331 3.555225  -15.74591      5.105978 
1 1 1 7  13 2  o 402.4780 2.067739  1620.975       11.76165  1553.248       23.52329  1688.701       23.52329  394.0643 2.984702  410.8916 2.862469  -16.82733      4.135478 
1 1 1 7  13 3  o 251.9443 1.437958  634.9996       5.121486  655.4856       10.24297  614.5137       10.24297  256.0099 2.000504  247.8787 2.066126  8.131134       2.875916 
1 1 1 7  13 4  o 342.2057 1.882849  1171.302       9.112044  1175.292       18.22409  1167.311       18.22409  342.7888 2.658210  341.6227 2.667284  1.166138       3.765698 
1 1 1 7  13 5  o 192.1532 1.260557  369.2963       3.425095  375.9203       6.850189  362.6723       6.850189  193.8768 1.766634  190.4296 1.798615  3.447235       2.521113 
1 1 1 7  13 6  o 339.9131 1.946022  1155.743       9.354385  1166.923       18.70877  1144.563       18.70877  341.5577 2.738743  338.2686 2.765373  3.289093       3.892043 
1 1 1 7  13 7  o 221.2554 1.373452  489.6108       4.297524  492.0181       8.595049  487.2036       8.595049  221.7993 1.937573  220.7114 1.947124  1.087982       2.746904 
1 1 1 7  13 8  o 646.8058 3.377302  4187.356       30.89048  4248.022       61.78095  4126.690       61.78095  651.4955 4.741472  642.1161 4.810730  9.379395       6.754605 
1 1 1 7  13 9  o 274.3286 1.658421  753.0200       6.430130  783.1511       12.86026  722.8889       12.86026  279.8204 2.297949  268.8368 2.391834  10.98358       3.316842 
1 1 1 7  13 10 o 180.5939 1.561519  327.8397       3.958246  373.9816       7.916492  281.6979       7.916492  193.3689 2.046992  167.8189 2.358642  25.55005       3.123038 
1 1 1 7  13 11 o 145.4588 1.587113  211.6935       3.263534  218.6244       6.527067  204.7625       6.527067  147.8412 2.207458  143.0763 2.280974  4.764908       3.174227 
1 1 1 7  13 12 o 98.31888 1.502728  96.85586       2.084138  104.8208       4.168275  88.89090       4.168275  102.3695 2.035898  94.26830 2.210857  8.101158       3.005457 
1 1 1 7  13 13 o 189.1308 1.728951  358.0354       4.620646  374.7894       9.241293  341.2816       9.241293  193.5600 2.387191  184.7017 2.501681  8.858337       3.457902 
1 1 1 7  13 14 o 391.3417 2.607203  1533.134       14.42740  1562.005       28.85481  1504.263       28.85481  395.0304 3.652226  387.6530 3.721732  7.377441       5.214407 
1 1 1 7  13 15 o 244.5209 1.800426  598.6161       6.220101  568.6627       12.44020  628.5695       12.44020  238.3959 2.609147  250.6458 2.481630  -12.24985      3.600852 
1 1 1 7  13 16 o 59.94743 2.423566  36.01197       2.051826  33.83089       4.103651  38.19304       4.103651  58.12827 3.529824  61.76658 3.321903  -3.638317      4.847133 
1 1 1 7  13 17 o 201.8336 1.760409  407.6509       5.024549  402.6102       10.04910  412.6916       10.04910  200.5849 2.504949  203.0824 2.474144  -2.497452      3.520817 
1 1 1 7  13 18 o 318.0924 2.370886  1013.327       10.66303  1038.192       21.32606  988.4630       21.32606  322.0007 3.311493  314.1841 3.393880  7.816650       4.741772 
1 1 1 7  13 19 o 106.3786 1.794179  113.2866       2.698070  117.0672       5.396140  109.5061       5.396140  108.1555 2.494621  104.6017 2.579376  3.553841       3.588359 
1 1 1 7  13 20 o 157.2952 1.823268  247.6893       4.055182  252.8431       8.110365  242.5355       8.110365  158.9335 2.551497  155.6570 2.605205  3.276520       3.646536 
1 1 1 7  13 21 o 160.9233 1.803661  259.2732       4.103651  266.2526       8.207302  252.2938       8.207302  163.0919 2.516159  158.7547 2.584900  4.337128       3.607321 
1 1 1 7  13 22 o 95.64977 2.459777  91.92825       3.312002  102.0743       6.624004  81.78221       6.624004  100.9535 3.280720  90.34602 3.665908  10.60749       4.919553 
1 1 1 7  13 23 o 146.8165 2.136512  216.2010       4.426773  200.1095       8.853546  232.2925       8.853546  141.3364 3.132084  152.2966 2.906678  -10.96027      4.273024 
1 1 1 7  13 24 o 121.8358 2.384364  148.8785       4.103651  140.7197       8.207302  157.0374       8.207302  118.4875 3.463362  125.1841 3.278093  -6.696579      4.768728 
1 1 1 7  13 25 o 116.0003 2.579060  135.2266       4.216744  147.9576       8.433488  122.4956       8.433488  121.4878 3.470920  110.5128 3.815616  10.97499       5.158121 
1 1 1 7  13 26 o 91.05276 3.679018  83.44630       4.733739  79.68192       9.467479  87.21066       9.467479  88.98563 5.319667  93.11990 5.083488  -4.134262      7.358037 
1 1 1 7  13 27 o 34.22418 6.836705  10.30760       4.232900  22.52161       8.465800  -1.906421      8.465800  46.09417 9.507830  22.35419 9.826663  23.73998       13.67341 
1 1 1 7  13 28 o 170.7377 2.348584  292.4902       5.670794  294.3643       11.34159  290.6161       11.34159  171.2865 3.310706  170.1889 3.332059  1.097656       4.697168 
1 1 1 7  13 29 o 111.8489 2.580163  127.2293       4.006714  154.9371       8.013429  99.52161       8.013429  124.2352 3.225105  99.46272 4.028358  24.77245       5.160326 
1 1 1 7  13 30 o 63.77373 4.365017  41.50504       3.909778  35.99580       7.819556  47.01427       7.819556  59.45437 6.576098  68.09309 5.741813  -8.638714      8.730034 
1 1 1 7  13 31 o 42.70264 6.363966  20.03357       3.909778  30.79354       7.819556  9.273605       7.819556  54.77386 7.138036  30.63141 10.53797  24.14245       12.72793 
1 1 1 7  13 32 o 60.41291 5.367427  38.50000       4.442930  49.08225       8.885859  27.91775       8.885859  69.17118 6.423093  51.65465 8.601219  17.51653       10.73485 
1 1 1 7  13 33 o 72.78850 4.900259  54.76920       5.040706  57.06337       10.08141  52.47504       10.08141  74.36441 6.778385  71.21258 7.078393  3.151833       9.800517 
1 1 1 7  13 34 o 49.71548 11.63349  28.43475       11.37390  28.43475       11.37390  ?              ?         49.71548 11.63349  ?        ?         ?              ?        
1 1 1 7  13 35 o 20.48984 9.914524  -17.15779      12.50483  -17.15779      12.50483  ?              ?         20.48984 9.914524  ?        ?         ?              ?        
1 1 1 7  13 36 o 67.91771 10.89480  51.92573       14.79899  51.92573       14.79899  ?              ?         67.91771 10.89480  ?        ?         ?              ?        
1 1 1 7  13 37 o 37.47160 14.70732  16.41460       16.05917  16.41460       16.05917  ?              ?         37.47160 14.70732  ?        ?         ?              ?        
1 1 1 7  14 0  o 399.4529 4.053585  1596.579       32.37684  1596.579       32.37684  1596.579       32.37684  399.4529 4.053585  399.4529 4.053585  0.000000       0.000000 
1 1 1 7  14 1  o 245.2221 1.355928  601.4919       4.701427  588.0500       9.402855  614.9338       9.402855  242.4813 1.938882  247.9628 1.896021  -5.481506      2.711855 
1 1 1 7  14 2  o 190.4423 1.176624  362.8985       3.166597  346.7424       6.333194  379.0546       6.333194  186.2005 1.700638  194.6840 1.626532  -8.483459      2.353248 
1 1 1 7  14 3  o 364.3832 1.963349  1328.452       10.11372  1370.038       20.22745  1286.866       20.22745  370.0895 2.732777  358.6769 2.819731  11.41263       3.926698 
1 1 1 7  14 4  o 454.5772 2.514848  2068.321       16.15611  2156.646       32.31221  1979.996       32.31221  464.2923 3.479728  444.8621 3.631711  19.43024       5.029695 
1 1 1 7  14 5  o 347.7305 1.906488  1209.915       9.370542  1255.071       18.74108  1164.758       18.74108  354.2235 2.645375  341.2375 2.746047  12.98599       3.812976 
1 1 1 7  14 6  o 136.2113 1.170520  186.0537       2.245699  166.7957       4.491398  205.3118       4.491398  129.1421 1.738936  143.2805 1.567344  -14.13838      2.341040 
1 1 1 7  14 7  o 555.4727 2.997135  3088.046       23.53945  3159.682       47.07890  3016.410       47.07890  561.9209 4.189104  549.0245 4.287504  12.89642       5.994271 
1 1 1 7  14 8  o 162.0455 1.417181  262.6498       3.247378  266.9958       6.494755  258.3038       6.494755  163.3865 1.987544  160.7045 2.020714  2.681961       2.834363 
1 1 1 7  14 9  o 118.0347 1.258476  139.3626       2.100294  142.6261       4.200588  136.0990       4.200588  119.4171 1.758788  116.6522 1.800475  2.764885       2.516951 
1 1 1 7  14 10 o 57.74648 2.379460  33.60470       1.922577  39.22703       3.845154  27.98238       3.845154  62.61460 3.070493  52.87837 3.635847  9.736225       4.758919 
1 1 1 7  14 11 o 145.7883 1.537039  212.7113       3.166597  203.1469       6.333194  222.2757       6.333194  142.5081 2.222047  149.0686 2.124255  -6.560486      3.074077 
1 1 1 7  14 12 o 140.5971 1.544928  197.8315       3.069660  189.2203       6.139321  206.4427       6.139321  137.5347 2.231917  143.6594 2.136762  -6.124741      3.089855 
1 1 1 7  14 13 o 268.1809 1.952036  719.8838       7.399497  746.8323       14.79899  692.9354       14.79899  273.2052 2.708402  263.1566 2.811822  10.04858       3.904073 
1 1 1 7  14 14 o 146.3372 1.362027  214.6016       2.811163  196.4583       5.622325  232.7449       5.622325  140.1380 2.005995  152.5363 1.842946  -12.39828      2.724054 
1 1 1 7  14 15 o 286.3550 2.090940  820.8271       8.465800  801.2136       16.93160  840.4407       16.93160  282.9303 2.992186  289.7797 2.921461  -6.849396      4.181879 
1 1 1 7  14 16 o 103.7220 1.773501  107.6643       2.601133  105.6933       5.202266  109.6353       5.202266  102.7719 2.530978  104.6722 2.485029  -1.900307      3.547002 
1 1 1 7  14 17 o 215.5084 1.797704  464.9081       5.476921  450.3030       10.95384  479.5132       10.95384  212.1199 2.581993  218.8969 2.502054  -6.777054      3.595409 
1 1 1 7  14 18 o 164.1509 1.638972  270.0170       3.796685  290.3253       7.593370  249.7088       7.593370  170.3368 2.228929  157.9651 2.403497  12.37167       3.277944 
1 1 1 7  14 19 o 122.4616 1.893942  150.1387       3.279690  147.5376       6.559380  152.7398       6.559380  121.3996 2.701565  123.5236 2.655111  -2.124031      3.787884 
1 1 1 7  14 20 o 171.3221 1.882252  294.0250       4.556022  308.9371       9.112044  279.1129       9.112044  175.6742 2.593450  166.9700 2.728647  8.704117       3.764505 
1 1 1 7  14 21 o 104.3638 2.202610  109.1507       3.247378  114.9992       6.494755  103.3021       6.494755  107.1657 3.030238  101.5618 3.197441  5.603966       4.405221 
1 1 1 7  14 22 o 104.4425 2.559576  109.3284       3.780529  108.5690       7.561058  110.0877       7.561058  104.0790 3.632364  104.8061 3.607166  -0.7270508     5.119152 
1 1 1 7  14 23 o 42.88521 5.993459  19.27424       3.505875  19.74276       7.011751  18.80571       7.011751  43.44051 8.369172  42.32990 8.581558  1.110607       11.98692 
1 1 1 7  14 24 o 62.49014 4.793306  40.92342       3.990559  25.39740       7.981117  56.44944       7.981117  50.06736 7.970380  74.91291 5.326931  -24.84555      9.586613 
1 1 1 7  14 25 o 184.0298 2.129261  339.3267       5.541545  338.4381       11.08309  340.2153       11.08309  183.7884 3.015177  184.2712 3.007277  -0.4828339     4.258522 
1 1 1 7  14 26 o 87.09116 4.298673  76.80613       5.266891  67.85564       10.53378  85.75661       10.53378  81.95259 6.426754  92.22973 5.710621  -10.27714      8.597345 
1 1 1 7  14 27 o 82.65392 4.042084  69.01889       4.717583  64.65674       9.435166  73.38103       9.435166  80.01511 5.895865  85.29272 5.531051  -5.277603      8.084167 
1 1 1 7  14 28 o 85.20438 4.342541  74.64121       5.105330  93.22074       10.21066  56.06169       10.21066  96.10728 5.312116  74.30146 6.871103  21.80582       8.685081 
1 1 1 7  14 29 f 33.82008 8.541241  8.885859       5.638482  -0.9693664E-01 11.27696  17.86865       11.27696  26.81236 11.56030  40.82779 12.57659  -14.01542      17.08248 
1 1 1 7  14 30 o 124.3698 3.261162  156.2780       5.735418  153.9354       11.47084  158.6207       11.47084  123.4280 4.646771  125.3116 4.576923  -1.883606      6.522324 
1 1 1 7  14 31 o 112.4920 2.907495  127.8110       4.620646  134.4834       9.241293  121.1385       9.241293  115.4577 4.002024  109.5262 4.218758  5.931519       5.814991 
1 1 1 7  14 32 o 123.1543 2.982015  153.5315       5.186110  162.9828       10.37222  144.0802       10.37222  126.9914 4.083827  119.3171 4.346495  7.674377       5.964030 
1 1 1 7  14 33 o 98.46336 4.007132  99.55394       5.557701  109.5384       11.11540  89.56947       11.11540  103.5335 5.368022  93.39322 5.950862  10.14029       8.014263 
1 1 1 7  14 34 o 78.21216 5.402185  64.36593       5.961604  69.14813       11.92321  59.58372       11.92321  81.26936 7.335611  75.15495 7.932416  6.114403       10.80437 
1 1 1 7  14 35 o 48.15860 11.89658  27.40076       11.40621  27.40076       11.40621  ?              ?         48.15860 11.89658  ?        ?         ?              ?        
1 1 1 7  14 36 o 98.62590 6.634387  102.3651       13.08645  102.3651       13.08645  ?              ?         98.62590 6.634387  ?        ?         ?              ?        
1 1 1 7  14 37 o 37.90644 14.55393  17.61016       15.54217  17.61016       15.54217  ?              ?         37.90644 14.55393  ?        ?         ?              ?        
1 1 1 7  15 0  o 120.9279 2.058791  146.3743       4.976081  146.3743       4.976081  146.3743       4.976081  120.9279 2.058791  120.9279 2.058791  0.000000       0.000000 
1 1 1 7  15 1  o 129.4892 0.9983533 167.8458       1.825640  157.5220       3.651280  178.1695       3.651280  125.5028 1.454661  133.4755 1.367772  -7.972672      1.996707 
1 1 1 7  15 2  o 168.3456 1.330890  283.5558       3.166597  272.1011       6.333194  295.0105       6.333194  164.9435 1.919808  171.7477 1.843749  -6.804260      2.661780 
1 1 1 7  15 3  o 301.3188 1.677466  908.7326       7.140999  955.6983       14.28200  861.7668       14.28200  309.1122 2.310164  293.5255 2.432838  15.58673       3.354931 
1 1 1 7  15 4  o 228.7489 1.568960  523.5386       5.073017  542.7482       10.14603  504.3290       10.14603  232.9477 2.177749  224.5500 2.259192  8.397690       3.137920 
1 1 1 7  15 5  o 424.6544 2.508081  1804.653       15.05749  1857.435       30.11498  1751.871       30.11498  430.8691 3.494679  418.4397 3.598485  12.42935       5.016162 
1 1 1 7  15 6  o 98.78667 1.214522  97.61519       1.696391  99.94167       3.392782  95.28872       3.392782  99.96420 1.696999  97.60914 1.737943  2.355057       2.429043 
1 1 1 7  15 7  o 209.5737 1.534376  439.8177       4.539866  469.4318       9.079732  410.2036       9.079732  216.6390 2.095590  202.5083 2.241817  14.13066       3.068753 
1 1 1 7  15 8  o 207.6436 1.513150  431.3034       4.442930  424.0655       8.885859  438.5414       8.885859  205.9007 2.157802  209.3864 2.121881  -3.485733      3.026299 
1 1 1 7  15 9  o 97.67202 1.311989  95.51490       1.809484  89.44020       3.618968  101.5896       3.618968  94.56228 1.913537  100.7818 1.795448  -6.219482      2.623977 
1 1 1 7  15 10 o 384.3190 2.633683  1478.332       14.31431  1478.025       28.62862  1478.639       28.62862  384.2791 3.724977  384.3589 3.724204  -0.7986450E-01 5.267367 
1 1 1 7  15 11 o 410.3729 2.756011  1685.922       15.99454  1692.578       31.98909  1679.266       31.98909  411.1839 3.889877  409.5618 3.905282  1.622040       5.512021 
1 1 1 7  15 12 o 21.00530 5.230780  3.845154       1.938733  3.263534       3.877466  4.426773       3.877466  20.15196 7.371159  21.85863 7.423627  -1.706673      10.46156 
1 1 1 7  15 13 o 177.7395 1.597268  316.4981       4.006714  293.1687       8.013429  339.8275       8.013429  171.1767 2.340689  184.3023 2.173990  -13.12564      3.194536 
1 1 1 7  15 14 o 176.7257 1.441598  312.4591       3.602812  315.6903       7.205624  309.2279       7.205624  177.6399 2.028154  175.8115 2.049247  1.828384       2.883196 
1 1 1 7  15 15 o 91.12417 1.592392  83.09085       2.051826  84.65800       4.103651  81.52372       4.103651  91.98406 2.230632  90.26427 2.273132  1.719788       3.184783 
1 1 1 7  15 16 o 121.9265 1.681672  149.0239       2.891943  161.5934       5.783886  136.4545       5.783886  127.0810 2.275669  116.7719 2.476574  10.30905       3.363345 
1 1 1 7  15 17 o 192.3938 1.727978  370.4434       4.701427  366.9375       9.402855  373.9492       9.402855  191.4827 2.455275  193.3050 2.432130  -1.822235      3.455956 
1 1 1 7  15 18 o 120.4406 1.902109  145.9543       3.215065  125.2098       6.430130  166.6987       6.430130  111.8287 2.874991  129.0525 2.491285  -17.22380      3.804218 
1 1 1 7  15 19 o 122.3286 1.890256  150.0095       3.263534  139.0395       6.527067  160.9794       6.527067  117.8447 2.769351  126.8124 2.573514  -8.967651      3.780513 
1 1 1 7  15 20 o 143.1384 1.808270  205.4249       3.651280  222.1788       7.302560  188.6710       7.302560  148.9908 2.450676  137.2861 2.659615  11.70468       3.616540 
1 1 1 7  15 21 o 105.9114 2.428698  113.1089       3.602812  131.0907       7.205624  95.12715       7.205624  114.4005 3.149298  97.42236 3.698137  16.97812       4.857396 
1 1 1 7  15 22 o 149.6990 1.939956  224.5376       4.103651  235.0067       8.207302  214.0684       8.207302  153.1957 2.678698  146.2023 2.806831  6.993469       3.879913 
1 1 1 7  15 23 o 96.10921 3.126677  92.75221       4.249056  94.67479       8.498112  90.82964       8.498112  97.10942 4.375534  95.10901 4.467564  2.000412       6.253353 
1 1 1 7  15 24 o 112.0469 2.732537  125.9368       4.329836  126.8901       8.659673  124.9836       8.659673  112.4723 3.849692  111.6216 3.879033  0.8507385      5.465073 
1 1 1 7  15 25 o 70.81295 4.067003  50.94021       4.022871  41.84431       8.045741  60.03609       8.045741  64.39047 6.247618  77.23543 5.208582  -12.84496      8.134007 
1 1 1 7  15 26 o 197.7070 2.242271  391.9956       6.268569  399.2820       12.53714  384.7092       12.53714  199.5497 3.141357  195.8643 3.200466  3.685440       4.484541 
1 1 1 7  15 27 o 30.06360 7.754063  4.426773       4.976081  -6.430130      9.952163  15.28368       9.952163  21.93835 10.03334  38.18885 11.82515  -16.25050      15.50813 
1 1 1 7  15 28 o 129.5452 3.511185  171.3840       6.317038  208.2522       12.63408  134.5157       12.63408  143.7751 4.393695  115.3153 5.478057  28.45976       7.022369 
1 1 1 7  15 29 o 158.8566 3.330941  254.9434       7.480277  246.8007       14.96055  263.0861       14.96055  156.2937 4.786039  161.4195 4.634060  -5.125809      6.661883 
1 1 1 7  15 30 o 121.9243 3.789145  150.9950       6.527067  158.6207       13.05413  143.3693       13.05413  125.0516 5.219501  118.7971 5.494298  6.254440       7.578291 
1 1 1 7  15 31 o 83.35593 5.852976  72.49245       6.898657  71.11919       13.79731  73.86572       13.79731  82.53219 8.358748  84.17966 8.195160  -1.647476      11.70595 
1 1 1 7  15 32 o 95.45996 4.779447  94.10931       6.446287  98.64919       12.89257  89.56947       12.89257  97.83785 6.588746  93.08207 6.925380  4.755783       9.558894 
1 1 1 7  15 33 o 124.6709 4.023106  160.1393       7.060219  177.4587       14.12044  142.8200       14.12044  131.6169 5.364220  117.7248 5.997222  13.89206       8.046212 
1 1 1 7  15 34 o 60.63553 14.50768  45.46328       17.38397  45.46328       17.38397  ?              ?         60.63553 14.50768  ?        ?         ?              ?        
1 1 1 7  15 35 o 50.77805 9.865366  29.17793       9.661352  29.17793       9.661352  ?              ?         50.77805 9.865366  ?        ?         ?              ?        
1 1 1 7  15 36 o 33.09877 12.52490  11.95552       11.37390  11.95552       11.37390  ?              ?         33.09877 12.52490  ?        ?         ?              ?        
1 1 1 7  15 37 o 20.22701 9.857413  -16.80235      12.89257  -16.80235      12.89257  ?              ?         20.22701 9.857413  ?        ?         ?              ?        
1 1 1 7  16 0  f 673.8719 7.235143  4548.364       97.48595  4548.364       97.48595  4548.364       97.48595  673.8719 7.235143  673.8719 7.235143  0.000000       0.000000 
1 1 1 7  16 1  o 373.9551 2.144677  1399.103       11.34159  1382.607       22.68317  1415.598       22.68317  371.7496 3.050867  376.1607 3.015091  -4.411041      4.289355 
1 1 1 7  16 2  o 308.3956 1.885610  951.4493       8.223458  962.1607       16.44692  940.7378       16.44692  310.1323 2.651597  306.6590 2.681630  3.473297       3.771221 
1 1 1 7  16 3  o 284.4360 1.760468  809.6956       7.076375  774.0067       14.15275  845.3845       14.15275  278.1624 2.543973  290.7096 2.434173  -12.54724      3.520937 
1 1 1 7  16 4  f 207.6252 1.471527  431.6588       4.313681  403.0949       8.627361  460.2228       8.627361  200.7464 2.148821  214.5039 2.011003  -13.75749      2.943054 
1 1 1 7  16 5  o 310.2993 1.944859  963.5986       8.530425  998.4474       17.06085  928.7500       17.06085  315.9146 2.700231  304.6840 2.799762  11.23068       3.889719 
1 1 1 7  16 6  o 68.03811 1.417250  46.82039       1.340957  37.02979       2.681914  56.61100       2.681914  60.84317 2.203956  75.23305 1.782404  -14.38988      2.834500 
1 1 1 7  16 7  o 281.2628 1.844022  791.4230       7.334872  789.8075       14.66974  793.0386       14.66974  280.9756 2.610502  281.5500 2.605176  -0.5743713     3.688043 
1 1 1 7  16 8  o 271.1294 1.910773  735.9914       7.318716  775.2992       14.63743  696.6837       14.63743  278.3783 2.629054  263.8805 2.773497  14.49780       3.821546 
1 1 1 7  16 9  o 157.0746 1.418415  246.8168       3.150441  242.3739       6.300881  251.2598       6.300881  155.6603 2.023921  158.4888 1.987800  -2.828537      2.836829 
1 1 1 7  16 10 o 191.0772 1.651821  365.5157       4.459085  384.5153       8.918171  346.5162       8.918171  196.0489 2.274476  186.1055 2.395999  9.943420       3.303643 
1 1 1 7  16 11 o 195.5176 1.614759  382.7867       4.459085  360.3135       8.918171  405.2598       8.918171  189.7706 2.349725  201.2647 2.215533  -11.49419      3.229519 
1 1 1 7  16 12 o 209.9847 1.817182  441.2394       5.396140  445.8763       10.79228  436.6026       10.79228  211.0888 2.556337  208.8806 2.583361  2.208176       3.634365 
1 1 1 7  16 13 o 174.6961 1.700350  305.3827       4.200588  301.5052       8.401175  309.2602       8.401175  173.5863 2.419884  175.8059 2.389333  -2.219559      3.400699 
1 1 1 7  16 14 o 232.3055 1.667115  540.0179       5.476921  537.4490       10.95384  542.5867       10.95384  231.7526 2.363261  232.8584 2.352039  -1.105774      3.334230 
1 1 1 7  16 15 o 31.18846 4.267966  10.43684       1.825640  15.73605       3.651280  5.137642       3.651280  39.62021 4.607851  22.75670 7.185392  16.86351       8.535933 
1 1 1 7  16 16 o 91.29757 1.969962  83.59169       2.536509  90.73270       5.073017  76.45070       5.073017  95.20840 2.664165  87.38673 2.902625  7.821671       3.939924 
1 1 1 7  16 17 o 26.10752 5.141429  6.462442       2.261855  1.001679       4.523710  11.92321       4.523710  18.41858 7.595889  33.79646 6.931064  -15.37788      10.28286 
1 1 1 7  16 18 o 142.5647 1.875106  203.4700       3.780529  203.6639       7.561058  203.2761       7.561058  142.6327 2.650535  142.4967 2.653065  0.1359863      3.750212 
1 1 1 7  16 19 o 170.9747 1.945565  292.7648       4.701427  281.0193       9.402855  304.5103       9.402855  167.5399 2.806154  174.4096 2.695624  -6.869736      3.891130 
1 1 1 7  16 20 o 42.12084 4.919083  18.17562       2.859631  16.80235       5.719262  19.54889       5.719262  40.18203 7.393558  44.05965 6.490362  -3.877628      9.838165 
1 1 1 7  16 21 o 206.1400 1.985602  425.7943       5.783886  445.4885       11.56777  406.0999       11.56777  210.9169 2.742258  201.3631 2.872367  9.553864       3.971205 
1 1 1 7  16 22 f 86.95490 2.894897  75.94985       3.554343  80.84515       7.108687  71.05455       7.108687  89.76975 3.959400  84.14005 4.224319  5.629707       5.789794 
1 1 1 7  16 23 o 42.09160 6.264947  18.74109       3.618968  21.81075       7.237936  15.67142       7.237936  45.70506 8.217089  38.47814 9.459266  7.226921       12.52989 
1 1 1 7  16 24 o 229.4133 2.032447  527.4323       6.591691  511.1469       13.18338  543.7176       13.18338  225.8639 2.918435  232.9626 2.829506  -7.098694      4.064895 
1 1 1 7  16 25 o 80.25938 3.683953  66.17542       4.055182  84.56107       8.110365  47.78976       8.110365  91.71328 4.421587  68.80547 5.893692  22.90781       7.367906 
1 1 1 7  16 26 o 215.0769 2.215136  464.0034       6.737096  470.9182       13.47419  457.0886       13.47419  216.6844 3.109174  213.4694 3.156001  3.215027       4.430272 
1 1 1 7  16 27 o 128.2788 3.247408  166.3433       5.864666  184.4058       11.72933  148.2807       11.72933  135.3191 4.333953  121.2384 4.837301  14.08069       6.494815 
1 1 1 7  16 28 f 101.2195 4.660152  104.9501       6.607848  121.2354       13.21570  88.66472       13.21570  109.2641 6.047595  93.17491 7.091875  16.08916       9.320305 
1 1 1 7  16 29 o 109.6159 4.022961  122.1563       6.236257  121.2031       12.47251  123.1095       12.47251  109.1811 5.711847  110.0507 5.666714  -0.8695908     8.045921 
1 1 1 7  16 30 o 167.2625 3.032740  282.9096       7.173312  279.1775       14.34662  286.6416       14.34662  166.1468 4.317453  168.3781 4.260241  -2.231262      6.065481 
1 1 1 7  16 31 o 110.5896 5.638532  128.1664       8.740453  146.9883       17.48091  109.3445       17.48091  119.0993 7.338793  102.0798 8.562375  17.01956       11.27706 
1 1 1 7  16 32 o 104.8222 8.646616  116.5178       18.12715  116.5178       18.12715  ?              ?         104.8222 8.646616  ?        ?         ?              ?        
1 1 1 7  16 33 o 30.75164 12.80749  5.590013       13.05413  5.590013       13.05413  ?              ?         30.75164 12.80749  ?        ?         ?              ?        
1 1 1 7  16 34 o 28.22282 12.82263  -3.522031      15.76836  -3.522031      15.76836  ?              ?         28.22282 12.82263  ?        ?         ?              ?        
1 1 1 7  16 35 o 44.56430 15.87022  26.39908       17.86865  26.39908       17.86865  ?              ?         44.56430 15.87022  ?        ?         ?              ?        
1 1 1 7  17 0  o 138.9476 2.128948  193.2270       5.913135  193.2270       5.913135  193.2270       5.913135  138.9476 2.128948  138.9476 2.128948  0.000000       0.000000 
1 1 1 7  17 1  o 430.5827 2.552604  1855.626       15.54217  1825.382       31.08435  1885.870       31.08435  427.0707 3.639251  434.0947 3.580365  -7.024017      5.105209 
1 1 1 7  17 2  o 171.2003 1.289133  293.3464       3.118129  308.2908       6.236257  278.4020       6.236257  175.5649 1.776054  166.8358 1.868981  8.729172       2.578266 
1 1 1 7  17 3  o 494.1719 2.853161  2446.132       19.92048  2322.182       39.84096  2570.081       39.84096  481.6308 4.136048  506.7131 3.931314  -25.08228      5.706323 
1 1 1 7  17 4  o 326.8320 2.073116  1068.904       9.580571  1046.496       19.16114  1091.313       19.16114  323.4038 2.962417  330.2601 2.900917  -6.856293      4.146231 
1 1 1 7  17 5  o 258.8784 1.703392  670.4462       6.236257  668.4427       12.47251  672.4495       12.47251  258.4915 2.412558  259.2653 2.405357  -0.7738647     3.406785 
1 1 1 7  17 6  o 230.0007 1.554756  529.2094       5.056861  522.6177       10.11372  535.8011       10.11372  228.5677 2.212413  231.4336 2.185016  -2.865936      3.109512 
1 1 1 7  17 7  o 113.0561 1.373580  128.4410       2.181074  111.1217       4.362149  145.7604       4.362149  105.3965 2.069399  120.7157 1.806785  -15.31924      2.747160 
1 1 1 7  17 8  o 209.6996 1.509478  439.9955       4.475242  427.9107       8.950483  452.0802       8.950483  206.8182 2.163853  212.5811 2.105193  -5.762909      3.018956 
1 1 1 7  17 9  o 140.0968 1.632792  196.5229       3.231221  207.4767       6.462442  185.5690       6.462442  144.0062 2.243808  136.1874 2.372629  7.818771       3.265584 
1 1 1 7  17 10 o 262.9116 1.959832  691.7883       7.286404  682.3693       14.57281  701.2074       14.57281  261.1203 2.790440  264.7028 2.752673  -3.582550      3.919664 
1 1 1 7  17 11 o 250.4975 1.954147  628.4564       6.914814  663.0466       13.82963  593.8662       13.82963  257.4018 2.686389  243.5932 2.838673  13.80859       3.908293 
1 1 1 7  17 12 o 41.91434 4.656761  20.58288       2.471884  36.22199       4.943769  4.943769       4.943769  60.12626 4.111156  23.70243 8.357038  36.42383       9.313521 
1 1 1 7  17 13 o 77.54141 1.956616  60.42384       2.132606  52.76585       4.265213  68.08183       4.265213  72.60342 2.937336  82.47942 2.585622  -9.875999      3.913232 
1 1 1 7  17 14 o 269.3341 2.198950  726.6533       8.368864  760.5325       16.73773  692.7738       16.73773  275.6236 3.036338  263.0446 3.181538  12.57895       4.397901 
1 1 1 7  17 15 o 139.8764 1.609718  195.8605       3.182753  188.8972       6.365506  202.8238       6.365506  137.3873 2.316629  142.3655 2.235622  -4.978180      3.219437 
1 1 1 7  17 16 o 248.4871 1.839152  618.1326       6.462442  627.7940       12.92488  608.4713       12.92488  250.4312 2.580527  246.5431 2.621222  3.888077       3.678305 
1 1 1 7  17 17 o 249.5382 1.813636  623.4965       6.397818  603.3660       12.79564  643.6270       12.79564  245.5046 2.605987  253.5717 2.523080  -8.067108      3.627272 
1 1 1 7  17 18 o 301.1396 2.090326  908.0055       8.902016  901.4462       17.80403  914.5649       17.80403  300.0505 2.966839  302.2287 2.945456  -2.178192      4.180651 
1 1 1 7  17 19 o 96.95586 2.556050  94.77173       3.473563  80.26354       6.947125  109.2799       6.947125  89.47400 3.882204  104.4377 3.325966  -14.96371      5.112099 
1 1 1 7  17 20 f 107.9987 2.076255  116.9379       3.166597  109.7323       6.333194  124.1435       6.333194  104.6628 3.025523  111.3347 2.844213  -6.671944      4.152511 
1 1 1 7  17 21 o 127.9169 2.399252  164.2753       4.329836  151.1565       8.659673  177.3941       8.659673  122.7890 3.526241  133.0447 3.254422  -10.25569      4.798504 
1 1 1 7  17 22 o 83.22632 3.368030  69.84285       3.942090  78.29249       7.884180  61.39321       7.884180  88.30262 4.464296  78.15002 5.044261  10.15260       6.736060 
1 1 1 7  17 23 o 114.1636 2.482212  130.7191       4.006714  127.6009       8.013429  133.8372       8.013429  112.7980 3.552116  115.5293 3.468138  -2.731285      4.964425 
1 1 1 7  17 24 o 77.80055 4.452313  62.91188       4.685271  83.72095       9.370542  42.10282       9.370542  91.17390 5.138830  64.42721 7.272193  26.74669       8.904626 
1 1 1 7  17 25 o 53.96970 6.759857  30.42195       5.040706  32.63534       10.08141  28.20856       10.08141  56.44851 8.929742  51.49088 10.15098  4.957623       13.51971 
1 1 1 7  17 26 o 137.0426 2.939990  189.5596       5.670794  210.7402       11.34159  168.3789       11.34159  144.7703 3.917096  129.3148 4.385262  15.45554       5.879980 
1 1 1 7  17 27 o 85.97968 4.225284  75.73983       5.056861  60.55309       10.11372  90.92657       10.11372  77.14809 6.554746  94.81126 5.333608  -17.66317      8.450567 
1 1 1 7  17 28 o 93.25346 4.371000  89.97337       5.622325  112.3819       11.24465  67.56484       11.24465  105.2683 5.340948  81.23861 6.920755  24.02970       8.742001 
1 1 1 7  17 29 o 150.9465 3.650271  231.3555       7.787243  221.9203       15.57449  240.7906       15.57449  147.8211 5.268019  154.0718 5.054296  -6.250671      7.300543 
1 1 1 7  17 30 o 33.36387 14.05085  5.008393       15.99454  5.008393       15.99454  ?              ?         33.36387 14.05085  ?        ?         ?              ?        
1 1 1 7  17 31 o 29.13494 12.89815  -1.163240      14.89593  -1.163240      14.89593  ?              ?         29.13494 12.89815  ?        ?         ?              ?        
1 1 1 7  17 32 o 39.36408 14.57604  16.89929       15.21905  16.89929       15.21905  ?              ?         39.36408 14.57604  ?        ?         ?              ?        
1 1 1 7  17 33 o 96.48036 9.930074  102.2035       19.16114  102.2035       19.16114  ?              ?         96.48036 9.930074  ?        ?         ?              ?        
1 1 1 7  17 34 o 51.17509 17.78739  37.74067       22.32774  37.74067       22.32774  ?              ?         51.17509 17.78739  ?        ?         ?              ?        
1 1 1 7  18 0  o 272.7616 3.395150  744.6673       18.51490  744.6673       18.51490  744.6673       18.51490  272.7616 3.395150  272.7616 3.395150  0.000000       0.000000 
1 1 1 7  18 1  f 213.2854 1.594532  455.7961       4.798364  419.8649       9.596727  491.7273       9.596727  204.8622 2.342240  221.7087 2.164265  -16.84654      3.189065 
1 1 1 7  18 2  o 117.3888 1.347534  138.1509       2.229543  151.2212       4.459085  125.0806       4.459085  122.9559 1.813286  111.8217 1.993837  11.13419       2.695068 
1 1 1 7  18 3  o 234.1168 1.600531  548.3383       5.299203  546.8519       10.59841  549.8246       10.59841  233.7993 2.266560  234.4342 2.260422  -0.6348724     3.201063 
1 1 1 7  18 4  f 142.4225 1.348375  202.9853       2.714226  211.0634       5.428452  194.9073       5.428452  145.2585 1.868549  139.5866 1.944475  5.671890       2.696749 
1 1 1 7  18 5  o 65.59236 1.690987  43.07217       1.567142  40.93958       3.134285  45.20479       3.134285  63.96671 2.449934  67.21801 2.331432  -3.251305      3.381975 
1 1 1 7  18 6  o 210.1401 1.473677  441.8534       4.378305  429.8494       8.756610  453.8574       8.756610  207.2840 2.112226  212.9963 2.055578  -5.712357      2.947355 
1 1 1 7  18 7  o 142.5764 1.410514  203.3892       2.843475  198.5909       5.686950  208.1876       5.686950  140.8937 2.018170  144.2592 1.971088  -3.365463      2.821028 
1 1 1 7  18 8  o 30.17107 3.578346  9.839069       1.405581  14.60512       2.811163  5.073017       2.811163  38.19057 3.680440  22.15157 6.137801  16.03901       7.156692 
1 1 1 7  18 9  o 202.2009 1.791604  409.2180       5.121486  421.3836       10.24297  397.0525       10.24297  205.2092 2.495739  199.1926 2.571122  6.016541       3.583209 
1 1 1 7  18 10 o 116.7700 1.811181  136.5191       2.988880  130.6706       5.977760  142.3676       5.977760  114.2657 2.615728  119.2743 2.505888  -5.008575      3.622363 
1 1 1 7  18 11 o 80.94408 1.935732  65.62611       2.213387  69.21276       4.426773  62.03945       4.426773  83.15959 2.661613  78.72857 2.811415  4.431023       3.871465 
1 1 1 7  18 12 o 154.8989 1.676202  240.2898       3.667436  253.9417       7.334872  226.6379       7.334872  159.3056 2.302138  150.4922 2.436961  8.813431       3.352405 
1 1 1 7  18 13 o 163.3987 1.839441  267.3028       4.249056  275.5909       8.498112  259.0147       8.498112  165.9349 2.560677  160.8626 2.641420  5.072311       3.678881 
1 1 1 7  18 14 o 146.6012 1.659903  215.1024       3.441251  217.4289       6.882501  212.7759       6.882501  147.3947 2.334718  145.8078 2.360129  1.586945       3.319807 
1 1 1 7  18 15 o 197.7713 1.692994  391.5594       4.733739  402.5779       9.467479  380.5409       9.467479  200.5569 2.360297  194.9856 2.427738  5.571320       3.385988 
1 1 1 7  18 16 o 84.56015 2.091281  72.15317       2.471884  59.55141       4.943769  84.75494       4.943769  77.10880 3.205710  92.01151 2.686495  -14.90272      4.182563 
1 1 1 7  18 17 o 168.2286 1.725399  283.3135       4.103651  275.2031       8.207302  291.4239       8.207302  165.8180 2.474792  170.6391 2.404872  -4.821045      3.450797 
1 1 1 7  18 18 o 72.74178 2.371715  53.02435       2.439572  52.11961       4.879144  53.92908       4.879144  72.11990 3.382662  73.36366 3.325314  -1.243767      4.743429 
1 1 1 7  18 19 o 85.03616 2.520285  72.89635       3.005036  83.81788       6.010072  61.97483       6.010072  91.45786 3.285706  78.61446 3.822498  12.84339       5.040570 
1 1 1 7  18 20 o 42.87133 5.718354  18.99958       3.392782  17.19010       6.785565  20.80906       6.785565  40.38749 8.651058  45.35518 7.480474  -4.967690      11.43671 
1 1 1 7  18 21 o 195.4429 1.917973  382.6574       5.299203  394.8876       10.59841  370.4272       10.59841  198.5718 2.668659  192.3141 2.755494  6.257690       3.835947 
1 1 1 7  18 22 o 161.6772 2.275290  262.0197       5.202266  260.2102       10.40453  263.8292       10.40453  161.1176 3.228864  162.2367 3.206590  -1.119186      4.550580 
1 1 1 7  18 23 o 115.1024 2.531021  132.9486       4.119807  134.3542       8.239614  131.5430       8.239614  115.7130 3.560366  114.4919 3.598341  1.221146       5.062041 
1 1 1 7  18 24 o 130.1931 3.083210  170.5923       5.670794  161.5611       11.34159  179.6236       11.34159  126.7247 4.474891  133.6615 4.242651  -6.936829      6.166420 
1 1 1 7  18 25 o 42.28439 8.106609  19.11267       5.250735  27.46538       10.50147  10.75997       10.50147  50.50505 10.72073  34.06372 12.16283  16.44134       16.21322 
1 1 1 7  18 26 o 26.72271 7.698050  3.005036       4.652959  6.010072       9.305918  0.000000       9.305918  28.93206 11.22829  24.51337 10.53401  4.418688       15.39610 
1 1 1 7  18 27 o 68.15518 6.208574  48.20983       5.977760  45.72178       11.95552  50.69786       11.95552  66.32990 9.012164  69.98045 8.542042  -3.650551      12.41715 
1 1 1 7  18 28 o 141.4802 3.181901  202.3714       6.365506  198.3970       12.73101  206.3458       12.73101  140.0756 4.544337  142.8847 4.454994  -2.809143      6.363801 
1 1 1 7  18 29 o 33.53273 13.61675  7.464121       14.31431  7.464121       14.31431  ?              ?         33.53273 13.61675  ?        ?         ?              ?        
1 1 1 7  18 30 o 178.1505 3.450189  322.7829       8.691985  326.7734       17.38397  318.7923       17.38397  179.2704 4.848533  177.0304 4.909882  2.240005       6.900378 
1 1 1 7  18 31 o 50.70635 14.99437  31.66597       16.25304  31.66597       16.25304  ?              ?         50.70635 14.99437  ?        ?         ?              ?        
1 1 1 7  18 32 o 33.29148 14.61527  3.263534       18.67646  3.263534       18.67646  ?              ?         33.29148 14.61527  ?        ?         ?              ?        
1 1 1 7  18 33 o 30.33502 14.18899  -9.176668      21.32606  -9.176668      21.32606  ?              ?         30.33502 14.18899  ?        ?         ?              ?        
1 1 1 7  19 0  o 278.2815 3.339339  775.1700       18.57952  775.1700       18.57952  775.1700       18.57952  278.2815 3.339339  278.2815 3.339339  0.000000       0.000000 
1 1 1 7  19 1  o 175.3467 1.286815  308.0970       3.182753  282.5380       6.365506  333.6559       6.365506  168.0586 1.893835  182.6349 1.742687  -14.57623      2.573629 
1 1 1 7  19 2  o 158.2475 1.300017  250.5813       2.908099  259.1763       5.816198  241.9862       5.816198  160.9632 1.806686  155.5318 1.869778  5.431396       2.600035 
1 1 1 7  19 3  o 85.57301 1.398451  73.60722       1.680235  63.46119       3.360470  83.75326       3.360470  79.64472 2.109663  91.50130 1.836296  -11.85658      2.796902 
1 1 1 7  19 4  o 119.6421 1.339255  143.3693       2.261855  153.3861       4.523710  133.3525       4.523710  123.8283 1.826606  115.4560 1.959062  8.372292       2.678510 
1 1 1 7  19 5  o 73.42522 1.574996  54.73689       1.599455  41.61813       3.198909  67.85564       3.198909  64.49181 2.480090  82.35863 1.942061  -17.86683      3.149991 
1 1 1 7  19 6  f 116.3849 1.512653  135.5821       2.488041  141.3336       4.976081  129.8305       4.976081  118.8559 2.093326  113.9140 2.184139  4.941864       3.025306 
1 1 1 7  19 7  o 271.0820 1.859041  735.5875       7.124843  756.2997       14.24969  714.8754       14.24969  274.9023 2.591773  267.2617 2.665867  7.640533       3.718082 
1 1 1 7  19 8  o 100.3995 1.512305  101.3149       2.132606  114.9346       4.265213  87.69535       4.265213  107.1822 1.989701  93.61684 2.278016  13.56541       3.024610 
1 1 1 7  19 9  o 284.8704 2.157955  812.4905       8.691985  793.8787       17.38397  831.1025       17.38397  281.6037 3.086602  288.1371 3.016614  -6.533447      4.315910 
1 1 1 7  19 10 o 213.5702 1.888955  457.4925       5.686950  499.7407       11.37390  415.2443       11.37390  223.4611 2.544939  203.6792 2.792111  19.78189       3.777909 
1 1 1 7  19 11 o 272.8405 2.045722  745.8628       7.884180  787.6748       15.76836  704.0508       15.76836  280.5028 2.810731  265.1781 2.973164  15.32471       4.091444 
1 1 1 7  19 12 o 193.6973 1.791041  376.0980       4.895300  404.9690       9.790600  347.2271       9.790600  201.1499 2.433658  186.2447 2.628424  14.90520       3.582081 
1 1 1 7  19 13 o 139.6812 1.924577  195.5051       3.796685  207.1859       7.593370  183.8242       7.593370  143.8625 2.639107  135.5000 2.801982  8.362518       3.849155 
1 1 1 7  19 14 o 192.7342 1.719002  371.8166       4.685271  375.4356       9.370542  368.1977       9.370542  193.6730 2.419165  191.7953 2.442849  1.877701       3.438004 
1 1 1 7  19 15 o 198.3507 2.005045  393.9828       5.622325  406.1968       11.24465  381.7688       11.24465  201.4296 2.791211  195.2718 2.879230  6.157791       4.010090 
1 1 1 7  19 16 f 141.6107 1.654309  200.7558       3.312002  194.9396       6.624004  206.5720       6.624004  139.5571 2.373224  143.6643 2.305376  -4.107178      3.308617 
1 1 1 7  19 17 o 93.63983 2.049749  87.82459       2.714226  86.62905       5.428452  89.02015       5.428452  93.00146 2.918477  94.27821 2.878953  -1.276756      4.099497 
1 1 1 7  19 18 o 132.3284 1.951183  175.3745       3.651280  177.3618       7.302560  173.3873       7.302560  133.0793 2.743688  131.5775 2.775003  1.501740       3.902367 
1 1 1 7  19 19 o 169.3106 1.727767  287.0617       4.135963  294.4289       8.271927  279.6945       8.271927  171.4862 2.411834  167.1349 2.474626  4.351288       3.455534 
1 1 1 7  19 20 o 215.7681 1.794930  466.2007       5.476921  470.4336       10.95384  461.9677       10.95384  216.7490 2.526849  214.7872 2.549928  1.961792       3.589861 
1 1 1 7  19 21 o 64.54939 4.038868  42.24823       3.651280  48.95301       7.302560  35.54344       7.302560  69.74293 5.235341  59.35587 6.151507  10.38706       8.077737 
1 1 1 7  19 22 o 163.4961 1.928706  267.8683       4.459085  263.5384       8.918171  272.1981       8.918171  162.1720 2.749603  164.8203 2.705423  -2.648285      3.857412 
1 1 1 7  19 23 o 173.1761 2.147054  301.6345       5.234579  334.5607       10.46916  268.7084       10.46916  182.6826 2.865395  163.6695 3.198261  19.01311       4.294108 
1 1 1 7  19 24 o 24.83967 7.174543  2.391104       4.039027  0.3231221E-01  8.078053  4.749896       8.078053  22.98289 9.843274  26.69645 10.44061  -3.713558      14.34909 
1 1 1 7  19 25 o 104.3607 3.875777  110.4108       5.703105  100.6849       11.40621  120.1368       11.40621  99.70087 5.720217  109.0204 5.231226  -9.319580      7.751555 
1 1 1 7  19 26 o 80.45860 5.367127  66.51469       6.107008  66.36929       12.21402  66.66010       12.21402  80.36823 7.598784  80.54896 7.581735  -0.1807251     10.73425 
1 1 1 7  19 27 o 67.84613 6.418488  48.27445       6.107008  41.39195       12.21402  55.15695       12.21402  62.77399 9.728565  72.91827 8.375141  -10.14428      12.83698 
1 1 1 7  19 28 o 82.99403 6.019614  72.23396       7.027907  80.42509       14.05581  64.04280       14.05581  87.92882 7.992723  78.05925 9.003298  9.869568       12.03923 
1 1 1 7  19 29 o 52.33797 13.08037  31.76291       13.66807  31.76291       13.66807  ?              ?         52.33797 13.08037  ?        ?         ?              ?        
1 1 1 7  19 30 o 153.1667 3.877803  241.3399       8.352708  212.6467       16.70542  270.0332       16.70542  143.8000 5.808558  162.5334 5.139072  -18.73335      7.755605 
1 1 1 7  19 31 o 115.2992 8.113140  140.9782       18.70877  140.9782       18.70877  ?              ?         115.2992 8.113140  ?        ?         ?              ?        
1 1 1 7  19 32 o 35.05413 14.79647  8.788922       17.80403  8.788922       17.80403  ?              ?         35.05413 14.79647  ?        ?         ?              ?        
1 1 1 7  19 33 o 52.82955 17.06931  39.64709       20.51826  39.64709       20.51826  ?              ?         52.82955 17.06931  ?        ?         ?              ?        
1 1 1 7  20 0  o 13.50382 8.249527  1.712547       4.135963  1.712547       4.135963  1.712547       4.135963  13.50382 8.249527  13.50382 8.249527  0.000000       0.000000 
1 1 1 7  20 1  o 193.2148 1.389514  373.4969       3.796685  370.0718       7.593370  376.9220       7.593370  192.3284 1.974064  194.1011 1.956035  -1.772690      2.779028 
1 1 1 7  20 2  o 124.9707 1.188388  156.2296       2.100294  155.7772       4.200588  156.6819       4.200588  124.7897 1.683066  125.1517 1.678198  -0.3619766     2.376775 
1 1 1 7  20 3  f 79.98301 1.690302  64.13974       1.906421  69.76207       3.812841  58.51742       3.812841  83.49771 2.283201  76.46831 2.493086  7.029404       3.380604 
1 1 1 7  20 4  o 130.1712 1.406422  169.7038       2.584977  180.7222       5.169954  158.6853       5.169954  134.4035 1.923296  125.9389 2.052564  8.464584       2.812843 
1 1 1 7  20 5  f 156.8736 1.420568  246.2675       3.150441  238.6580       6.300881  253.8771       6.300881  154.4483 2.039803  159.2990 1.977690  -4.850739      2.841136 
1 1 1 7  20 6  o 235.1999 1.598257  553.5729       5.315359  542.4251       10.63072  564.7205       10.63072  232.8300 2.282935  237.5697 2.237389  -4.739685      3.196514 
1 1 1 7  20 7  o 181.9273 1.419356  331.1679       3.651280  337.4688       7.302560  324.8670       7.302560  183.6590 1.988076  180.1956 2.026287  3.463409       2.838712 
1 1 1 7  20 8  o 109.5095 1.606562  120.0076       2.488041  120.7830       4.976081  119.2321       4.976081  109.8636 2.264663  109.1554 2.279355  0.7081528      3.213123 
1 1 1 7  20 9  o 263.1581 2.264133  694.0340       8.417332  657.2628       16.83466  730.8053       16.83466  256.1715 3.285819  270.1446 3.115862  -13.97308      4.528267 
1 1 1 7  20 10 o 63.30810 2.850736  40.34180       2.536509  35.18800       5.073017  45.49560       5.073017  59.23769 4.281917  67.37851 3.764566  -8.140820      5.701471 
1 1 1 7  20 11 o 21.36428 5.926383  2.423416       2.665757  0.4523710      5.331515  4.394461       5.331515  19.29160 8.117779  23.43696 8.636535  -4.145361      11.85277 
1 1 1 7  20 12 o 101.0928 2.306886  102.4136       3.295846  98.06756       6.591691  106.7596       6.591691  98.94329 3.331045  103.2423 3.192340  -4.299019      4.613773 
1 1 1 7  20 13 o 120.5052 1.804912  145.5504       3.069660  134.8389       6.139321  156.2619       6.139321  116.0608 2.644874  124.9496 2.456719  -8.888832      3.609824 
1 1 1 7  20 14 o 46.87385 5.230807  23.24864       3.231221  14.99287       6.462442  31.50441       6.462442  37.76162 8.725564  55.98608 5.771472  -18.22447      10.46161 
1 1 1 7  20 15 o 148.2657 1.749746  220.1270       3.667436  227.1872       7.334872  213.0667       7.334872  150.6466 2.434463  145.8848 2.513927  4.761871       3.499491 
1 1 1 7  20 16 o 198.2846 1.659302  393.5789       4.652959  393.8859       9.305918  393.2720       9.305918  198.3620 2.345690  198.2072 2.347523  0.1548157      3.318603 
1 1 1 7  20 17 o 78.26600 2.614668  62.83110       2.795006  81.45909       5.590013  44.20311       5.590013  90.16644 3.099830  66.36556 4.211532  23.80087       5.229335 
1 1 1 7  20 18 o 152.3261 1.861459  232.4864       4.006714  221.6618       8.013429  243.3110       8.013429  148.7730 2.693172  155.8792 2.570396  -7.106201      3.722918 
1 1 1 7  20 19 o 122.0462 2.078032  149.2339       3.586656  149.7025       7.173312  148.7654       7.173312  122.2381 2.934155  121.8542 2.943399  0.3838959      4.156063 
1 1 1 7  20 20 o 80.70678 2.986478  66.03001       3.360470  78.71255       6.720941  53.34747       6.720941  88.56396 3.794399  72.84960 4.612887  15.71436       5.972956 
1 1 1 7  20 21 o 42.20440 5.646313  18.69262       3.247378  18.90265       6.494755  18.48259       6.494755  42.45164 7.943783  41.95715 8.026190  0.4944839      11.29263 
1 1 1 7  20 22 o 48.34418 5.306091  24.99350       3.360470  34.25095       6.720941  15.73605       6.720941  58.22672 5.771354  38.46163 8.905609  19.76509       10.61218 
1 1 1 7  20 23 o 49.11425 6.738850  25.70436       4.507554  24.46035       9.015107  26.94839       9.015107  47.83580 9.760904  50.39269 9.293714  -2.556892      13.47770 
1 1 1 7  20 24 o 107.9279 3.600986  117.7296       5.493076  122.3340       10.98615  113.1251       10.98615  110.0610 4.990936  105.7948 5.192201  4.266273       7.201972 
1 1 1 7  20 25 o 85.86719 4.859151  75.80446       5.848510  87.14604       11.69702  64.46287       11.69702  92.47134 6.324675  79.26305 7.378609  13.20829       9.718302 
1 1 1 7  20 26 o 43.64856 12.84518  21.22912       11.95552  21.22912       11.95552  ?              ?         43.64856 12.84518  ?        ?         ?              ?        
1 1 1 7  20 27 o 37.65551 14.07205  13.73269       14.24969  13.73269       14.24969  ?              ?         37.65551 14.07205  ?        ?         ?              ?        
1 1 1 7  20 28 o 38.02479 14.15046  14.50818       14.37893  14.50818       14.37893  ?              ?         38.02479 14.15046  ?        ?         ?              ?        
1 1 1 7  20 29 o 31.40532 13.62109  2.552665       15.83298  2.552665       15.83298  ?              ?         31.40532 13.62109  ?        ?         ?              ?        
1 1 1 7  20 30 o 43.63233 13.93309  22.81242       13.70038  22.81242       13.70038  ?              ?         43.63233 13.93309  ?        ?         ?              ?        
1 1 1 7  20 31 o 93.23293 8.768351  93.67310       16.34998  93.67310       16.34998  ?              ?         93.23293 8.768351  ?        ?         ?              ?        
1 1 1 7  20 32 o 65.65612 15.32406  56.48175       19.77507  56.48175       19.77507  ?              ?         65.65612 15.32406  ?        ?         ?              ?        
1 1 1 7  21 0  o 58.73140 3.688593  34.92950       4.297524  34.92950       4.297524  34.92950       4.297524  58.73140 3.688593  58.73140 3.688593  0.000000       0.000000 
1 1 1 7  21 1  o 103.9403 1.329913  108.0844       1.954889  108.0520       3.909778  108.1167       3.909778  103.9247 1.881062  103.9558 1.880500  -0.3109741E-01 2.659826 
1 1 1 7  21 2  o 114.1660 1.382591  130.5090       2.229543  123.0772       4.459085  137.9408       4.459085  110.9111 2.010206  117.4208 1.898763  -6.509651      2.765182 
1 1 1 7  21 3  o 144.1985 1.378555  208.0422       2.811163  206.1196       5.622325  209.9648       5.622325  143.5319 1.958564  144.8651 1.940538  -1.333282      2.757110 
1 1 1 7  21 4  o 128.7636 1.526892  165.9717       2.778851  159.4608       5.557701  172.4826       5.557701  126.2353 2.201326  131.2918 2.116545  -5.056488      3.053784 
1 1 1 7  21 5  o 35.54118 3.898602  12.90873       1.906421  11.43852       3.812841  14.37893       3.812841  33.23183 5.952138  37.85052 5.036709  -4.618690      7.797204 
1 1 1 7  21 6  o 265.6974 1.789087  706.7328       6.720941  724.5368       13.44188  688.9288       13.44188  269.0479 2.498047  262.3470 2.561852  6.700897       3.578173 
1 1 1 7  21 7  o 227.1388 1.634738  516.3654       5.250735  523.8779       10.50147  508.8528       10.50147  228.7926 2.294976  225.4851 2.328640  3.307495       3.269477 
1 1 1 7  21 8  f 111.3253 2.033150  124.1435       3.198909  129.2489       6.397818  119.0382       6.397818  113.6183 2.815488  109.0323 2.933909  4.585953       4.066299 
1 1 1 7  21 9  o 381.0969 2.727896  1455.730       14.70206  1454.663       29.40411  1456.796       29.40411  380.9570 3.859243  381.2368 3.856411  -0.2798157     5.455792 
1 1 1 7  21 10 o 75.99529 2.808714  58.06504       3.005036  64.39825       6.010072  51.73186       6.010072  80.16212 3.748698  71.82845 4.183629  8.333664       5.617427 
1 1 1 7  21 11 o 84.34489 2.206626  71.50694       2.617289  62.78263       5.234579  80.23123       5.234579  79.17310 3.305781  89.51669 2.923800  -10.34359      4.413253 
1 1 1 7  21 12 o 178.4718 1.940056  318.9539       4.895300  327.5812       9.790600  310.3265       9.790600  180.8888 2.706249  176.0548 2.780555  4.834015       3.880112 
1 1 1 7  21 13 o 63.09568 3.654491  40.50336       3.198909  31.50441       6.397818  49.50231       6.397818  55.96448 5.715963  70.22688 4.555107  -14.26239      7.308983 
1 1 1 7  21 14 o 132.5544 1.775523  175.9239       3.328158  173.4843       6.656316  178.3634       6.656316  131.6342 2.528339  133.4746 2.493477  -1.840424      3.551045 
1 1 1 7  21 15 o 171.4020 1.942503  294.5259       4.701427  275.7848       9.402855  313.2669       9.402855  165.9350 2.833295  176.8690 2.658142  -10.93399      3.885007 
1 1 1 7  21 16 o 80.11542 2.962805  64.57595       3.344314  70.98994       6.688628  58.16198       6.688628  84.11838 3.975724  76.11246 4.393912  8.005920       5.925610 
1 1 1 7  21 17 o 178.4410 1.793036  318.8893       4.523710  326.9350       9.047421  310.8435       9.047421  180.6955 2.503499  176.1866 2.567568  4.508896       3.586072 
1 1 1 7  21 18 o 138.0804 2.052246  191.5629       3.990559  211.8389       7.981117  171.2870       7.981117  145.4225 2.744114  130.7383 3.052325  14.68413       4.104491 
1 1 1 7  21 19 o 87.37804 3.087165  76.75767       3.812841  73.89803       7.625682  79.61730       7.625682  85.74168 4.446893  89.01440 4.283398  -3.272720      6.174331 
1 1 1 7  21 20 o 85.15450 2.996791  72.96098       3.602812  68.08183       7.205624  77.84012       7.205624  82.28962 4.378210  88.01937 4.093204  -5.729752      5.993583 
1 1 1 7  21 21 o 229.0389 1.672655  525.8651       5.412295  498.3190       10.82459  553.4113       10.82459  223.0254 2.426762  235.0523 2.302592  -12.02687      3.345311 
1 1 1 7  21 22 o 153.7034 2.038477  237.1393       4.426773  225.1838       8.853546  249.0949       8.853546  149.8143 2.954841  157.5926 2.808999  -7.778305      4.076955 
1 1 1 7  21 23 o 72.88011 3.742776  53.97756       3.828998  46.49727       7.657995  61.45783       7.657995  67.74820 5.651807  78.01202 4.908215  -10.26382      7.485552 
1 1 1 7  21 24 o 147.9821 2.772504  221.0802       5.783886  200.9497       11.56777  241.2107       11.56777  141.1805 4.096804  154.7838 3.736752  -13.60333      5.545008 
1 1 1 7  21 25 o 33.62506 12.64220  9.984474       11.53546  9.984474       11.53546  ?              ?         33.62506 12.64220  ?        ?         ?              ?        
1 1 1 7  21 26 o 78.80394 5.908476  65.06065       6.543223  73.12254       13.08645  56.99874       13.08645  83.91911 7.797060  73.68878 8.879538  10.23032       11.81695 
1 1 1 7  21 27 o 95.85741 5.005560  95.09486       6.785565  94.48091       13.57113  95.70879       13.57113  95.53717 7.102540  96.17764 7.055243  -0.6404648     10.01112 
1 1 1 7  21 28 o 30.89399 13.08232  4.297524       13.99119  4.297524       13.99119  ?              ?         30.89399 13.08232  ?        ?         ?              ?        
1 1 1 7  21 29 o 49.90869 14.61239  30.66429       15.50986  30.66429       15.50986  ?              ?         49.90869 14.61239  ?        ?         ?              ?        
1 1 1 7  21 30 o 62.12653 14.86906  48.56526       18.25640  48.56526       18.25640  ?              ?         62.12653 14.86906  ?        ?         ?              ?        
1 1 1 7  21 31 o 27.85772 13.22160  -13.28032      19.90433  -13.28032      19.90433  ?              ?         27.85772 13.22160  ?        ?         ?              ?        
1 1 1 7  22 0  o 96.20977 3.147610  92.92992       6.042384  92.92992       6.042384  92.92992       6.042384  96.20977 3.147610  96.20977 3.147610  0.000000       0.000000 
1 1 1 7  22 1  o 268.0787 1.706201  719.7546       6.462442  755.8473       12.92488  683.6619       12.92488  274.8104 2.351601  261.3469 2.472745  13.46347       3.412403 
1 1 1 7  22 2  o 181.9808 1.401401  331.6041       3.602812  349.2304       7.205624  313.9778       7.205624  186.8237 1.928455  177.1379 2.033902  9.685822       2.802802 
1 1 1 7  22 3  o 49.71003 2.605227  25.10659       1.793328  30.95510       3.586656  19.25808       3.586656  55.59266 3.225836  43.82740 4.091797  11.76526       5.210453 
1 1 1 7  22 4  o 227.2691 1.544294  517.1408       4.959925  494.6030       9.919850  539.6786       9.919850  222.3107 2.231078  232.2275 2.135805  -9.916779      3.088587 
1 1 1 7  22 5  o 242.6311 1.697412  589.7787       5.816198  553.7668       11.63240  625.7906       11.63240  235.2100 2.472769  250.0522 2.325993  -14.84229      3.394824 
1 1 1 7  22 6  o 250.1112 1.832323  626.3723       6.478599  646.5351       12.95720  606.2095       12.95720  254.1420 2.549204  246.0805 2.632716  8.061554       3.664647 
1 1 1 7  22 7  o 121.1019 1.660288  146.7782       2.843475  146.6974       5.686950  146.8590       5.686950  121.0686 2.348649  121.1352 2.347356  -0.6669617E-01 3.320577 
1 1 1 7  22 8  o 192.9850 1.805530  372.7860       4.927613  370.3949       9.855226  375.1771       9.855226  192.3654 2.561589  193.6045 2.545196  -1.239014      3.611061 
1 1 1 7  22 9  o 175.0732 1.880231  306.9337       4.652959  318.1137       9.305918  295.7537       9.305918  178.2661 2.610119  171.8802 2.707094  6.385910       3.760463 
1 1 1 7  22 10 o 184.9157 1.928968  342.5418       5.040706  357.7608       10.08141  327.3228       10.08141  189.0309 2.666604  180.8006 2.787991  8.230270       3.857936 
1 1 1 7  22 11 o 60.34509 3.897872  36.72283       3.312002  32.79690       6.624004  40.64877       6.624004  57.09218 5.801148  63.59799 5.207715  -6.505810      7.795743 
1 1 1 7  22 12 o 136.9027 2.005716  187.8955       3.877466  176.0693       7.754931  199.7218       7.754931  132.5835 2.924546  141.2219 2.745654  -8.638428      4.011432 
1 1 1 7  22 13 o 191.5558 1.890865  367.5030       5.121486  359.6349       10.24297  375.3710       10.24297  189.5021 2.702601  193.6095 2.645266  -4.107422      3.781731 
1 1 1 7  22 14 o 36.46032 6.319213  13.52266       3.635124  4.846832       7.270248  22.19849       7.270248  26.09640 9.972984  46.82424 7.763339  -20.72784      12.63843 
1 1 1 7  22 15 o 57.43414 3.805064  33.33005       3.069660  28.88712       6.139321  37.77298       6.139321  53.56628 5.730583  61.30198 5.007441  -7.735699      7.610128 
1 1 1 7  22 16 f 81.60399 3.572324  66.99937       4.119807  69.85901       8.239614  64.13975       8.239614  83.35613 4.942417  79.85185 5.159314  3.504280       7.144648 
1 1 1 7  22 17 o 120.1011 2.195104  144.9041       3.715904  131.2845       7.431809  158.5237       7.431809  114.4310 3.247288  125.7711 2.954497  -11.34011      4.390208 
1 1 1 7  22 18 o 31.65701 6.300238  9.742132       3.344314  17.38397       6.688628  2.100294       6.688628  40.55423 8.517294  22.75979 9.285886  17.79445       12.60048 
1 1 1 7  22 19 o 107.8439 2.701705  116.8248       4.119807  119.2644       8.239614  114.3852       8.239614  108.9750 3.780507  106.7128 3.860648  2.262138       5.403410 
1 1 1 7  22 20 o 143.8226 2.010325  207.4444       4.087495  201.1435       8.174990  213.7453       8.174990  141.6321 2.885995  146.0131 2.799403  -4.381012      4.020650 
1 1 1 7  22 21 o 67.03247 4.271696  45.64100       4.039027  49.37306       8.078053  41.90894       8.078053  69.81624 5.785225  64.24870 6.286551  5.567543       8.543392 
1 1 1 7  22 22 o 28.81130 6.864842  7.254092       3.602812  12.92488       7.205624  1.583298       7.205624  34.74446 9.892135  22.87814 9.521025  11.86633       13.72968 
1 1 1 7  22 23 o 90.19576 3.791802  82.76774       4.814519  91.76669       9.629039  73.76878       9.629039  95.18432 5.058102  85.20718 5.650368  9.977135       7.583604 
1 1 1 7  22 24 o 38.22816 7.989280  15.94608       4.652959  13.44188       9.305918  18.45027       9.305918  35.57511 11.49554  40.88122 11.09806  -5.306110      15.97856 
1 1 1 7  22 25 o 56.52388 10.90774  35.25262       11.89089  35.25262       11.89089  ?              ?         56.52388 10.90774  ?        ?         ?              ?        
1 1 1 7  22 26 o 65.29648 9.723879  45.46328       12.69870  45.46328       12.69870  ?              ?         65.29648 9.723879  ?        ?         ?              ?        
1 1 1 7  22 27 o 74.74408 8.559632  59.26060       12.79564  59.26060       12.79564  ?              ?         74.74408 8.559632  ?        ?         ?              ?        
1 1 1 7  22 28 o 142.1018 4.187472  208.6723       8.385019  228.4473       16.77004  188.8972       16.77004  149.0599 5.625269  135.1438 6.204519  13.91614       8.374945 
1 1 1 7  22 29 o 70.93002 12.81489  59.61604       17.51322  59.61604       17.51322  ?              ?         70.93002 12.81489  ?        ?         ?              ?        
1 1 1 7  22 30 o 33.69127 14.64628  6.494755       18.38565  6.494755       18.38565  ?              ?         33.69127 14.64628  ?        ?         ?              ?        
1 1 1 7  22 31 o 61.73082 15.69070  52.21654       19.41964  52.21654       19.41964  ?              ?         61.73082 15.69070  ?        ?         ?              ?        
1 1 1 7  23 0  o 23.62401 11.15573  8.271927       5.913135  8.271927       5.913135  8.271927       5.913135  23.62401 11.15573  23.62401 11.15573  0.000000       0.000000 
1 1 1 7  23 1  o 85.48830 1.732807  73.39720       2.084138  64.81830       4.168275  81.97608       4.168275  80.47071 2.589933  90.50588 2.302765  -10.03517      3.465614 
1 1 1 7  23 2  o 171.8984 1.396774  295.8183       3.392782  309.6479       6.785565  281.9887       6.785565  175.9210 1.928583  167.8757 2.021008  8.045227       2.793547 
1 1 1 7  23 3  o 147.7391 1.462718  218.5275       3.053504  228.9643       6.107008  208.0907       6.107008  151.2713 2.018562  144.2069 2.117447  7.064377       2.925436 
1 1 1 7  23 4  o 49.98799 3.012114  25.15506       2.116450  28.33781       4.232900  21.97231       4.232900  53.17150 3.980422  46.80447 4.521897  6.367035       6.024227 
1 1 1 7  23 5  o 316.4637 1.794173  1002.503       8.029586  994.5376       16.05917  1010.468       16.05917  315.2053 2.547414  317.7222 2.527235  -2.516876      3.588347 
1 1 1 7  23 6  o 150.0739 1.545558  225.4262       3.279690  230.1922       6.559380  220.6601       6.559380  151.6618 2.162501  148.4861 2.208753  3.175797       3.091116 
1 1 1 7  23 7  o 300.5541 1.866751  904.5964       7.932648  881.5741       15.86530  927.6191       15.86530  296.7241 2.673409  304.3841 2.606131  -7.660004      3.733501 
1 1 1 7  23 8  o 150.5879 2.069650  227.5749       4.394461  247.8024       8.788922  207.3475       8.788922  157.3040 2.793610  143.8717 3.054430  13.43233       4.139300 
1 1 1 7  23 9  o 98.36693 2.160342  96.93665       3.005036  98.39069       6.010072  95.48259       6.010072  99.10602 3.032143  97.62783 3.078053  1.478188       4.320683 
1 1 1 7  23 10 o 169.1998 2.052702  286.7709       4.911457  290.6807       9.822913  282.8611       9.822913  170.3552 2.883069  168.0444 2.922713  2.310745       4.105403 
1 1 1 7  23 11 f 70.09729 3.566224  50.71402       3.392782  66.95091       6.785565  34.47713       6.785565  81.67897 4.153801  58.51561 5.798081  23.16336       7.132448 
1 1 1 7  23 12 o 164.3019 1.981656  270.3886       4.604490  271.7780       9.208981  268.9992       9.208981  164.7248 2.795263  163.8791 2.809687  0.8456421      3.963311 
1 1 1 7  23 13 o 165.8447 2.157037  275.6555       5.056861  285.1230       10.11372  266.1880       10.11372  168.6990 2.997565  162.9903 3.102553  5.708633       4.314074 
1 1 1 7  23 14 o 102.0280 2.465669  104.7562       3.538188  92.15443       7.076375  117.3580       7.076375  95.85235 3.691289  108.2036 3.269934  -12.35128      4.931337 
1 1 1 7  23 15 o 112.6130 2.840701  127.6171       4.507554  140.1381       9.015107  115.0961       9.015107  118.1723 3.814390  107.0537 4.210552  11.11860       5.681401 
1 1 1 7  23 16 o 148.0849 2.150092  220.2077       4.491398  238.2379       8.982796  202.1775       8.982796  154.1727 2.913226  141.9971 3.163021  12.17560       4.300185 
1 1 1 7  23 17 o 178.4590 2.388660  319.6001       6.026228  309.5510       12.05246  329.6492       12.05246  175.6434 3.430944  181.2745 3.324366  -5.631058      4.777320 
1 1 1 7  23 18 o 62.23013 5.233030  39.56630       4.572178  44.94629       9.144357  34.18633       9.144357  66.55278 6.870003  57.90748 7.895661  8.645302       10.46606 
1 1 1 7  23 19 o 22.54149 6.721016  0.5169953      3.715904  2.908099       7.431809  -1.874108      7.431809  24.32970 9.838888  20.75327 9.158849  3.576431       13.44203 
1 1 1 7  23 20 o 123.4295 2.667962  153.2891       4.652959  160.6886       9.305918  145.8896       9.305918  126.4269 3.680355  120.4320 3.863557  5.994911       5.335924 
1 1 1 7  23 21 o 98.90980 2.922243  98.60072       4.087495  99.48930       8.174990  97.71214       8.174990  99.35899 4.113865  98.46061 4.151402  0.8983765      5.844487 
1 1 1 7  23 22 o 41.07215 7.874749  18.45027       4.911457  25.62359       9.822913  11.27696       9.822913  48.41822 10.44146  33.72609 11.79078  14.69213       15.74950 
1 1 1 7  23 23 o 95.24196 3.464552  92.15443       4.652959  84.17332       9.305918  100.1356       9.305918  91.05204 5.110219  99.43188 4.679544  -8.379837      6.929104 
1 1 1 7  23 24 o 55.42644 6.354424  31.50441       7.044063  31.50441       7.044063  ?              ?         55.42644 6.354424  ?        ?         ?              ?        
1 1 1 7  23 25 o 145.3319 2.675964  213.5353       5.493076  225.7008       10.98615  201.3697       10.98615  149.5173 3.673874  141.1464 3.891757  8.370865       5.351927 
1 1 1 7  23 26 o 99.47909 4.766954  102.7528       6.704784  100.2648       13.40957  105.2409       13.40957  98.22855 6.825698  100.7296 6.656219  -2.501068      9.533908 
1 1 1 7  23 27 o 109.1605 7.429764  125.0806       16.22073  125.0806       16.22073  ?              ?         109.1605 7.429764  ?        ?         ?              ?        
1 1 1 7  23 28 o 40.88222 14.98286  19.71045       16.02686  19.71045       16.02686  ?              ?         40.88222 14.98286  ?        ?         ?              ?        
1 1 1 7  23 29 o 37.65167 14.99866  15.47755       16.93160  15.47755       16.93160  ?              ?         37.65167 14.99866  ?        ?         ?              ?        
1 1 1 7  24 0  o 302.1058 3.584177  914.1449       21.64918  914.1449       21.64918  914.1449       21.64918  302.1058 3.584177  302.1058 3.584177  0.000000       0.000000 
1 1 1 7  24 1  o 70.17342 2.264320  49.35690       2.245699  51.37642       4.491398  47.33739       4.491398  71.61236 3.135910  68.73447 3.267209  2.877892       4.528640 
1 1 1 7  24 2  o 171.9369 1.388670  295.8345       3.376626  296.1414       6.753253  295.5275       6.753253  172.0262 1.962856  171.8476 1.964895  0.1785278      2.777340 
1 1 1 7  24 3  o 276.6563 1.768889  766.7204       6.914814  729.9653       13.82963  803.4756       13.82963  270.0135 2.560914  283.2990 2.440818  -13.28552      3.537778 
1 1 1 7  24 4  f 48.48911 3.119938  23.76564       2.116450  27.75619       4.232900  19.77507       4.232900  52.60401 4.023363  44.37420 4.769551  8.229805       6.239877 
1 1 1 7  24 5  f 18.90365 4.832537  -1.857953      2.294167  -11.08309      4.588334  7.367185       4.588334  10.99684 5.459589  26.81046 7.975371  -15.81362      9.665074 
1 1 1 7  24 6  o 277.5757 1.679281  771.3572       6.591691  762.2128       13.18338  780.5015       13.18338  275.9285 2.388913  279.2229 2.360727  -3.294373      3.358562 
1 1 1 7  24 7  o 58.37234 4.325558  34.33173       3.570500  33.83089       7.140999  34.83257       7.140999  57.94333 6.162055  58.80134 6.072140  -0.8580093     8.651115 
1 1 1 7  24 8  o 56.91586 4.366017  32.69996       3.505875  30.11498       7.011751  35.28493       7.011751  54.64499 6.415730  59.18674 5.923414  -4.541752      8.732035 
1 1 1 7  24 9  o 137.6586 2.152013  190.0120       4.184432  200.7881       8.368864  179.2359       8.368864  141.5727 2.955677  133.7445 3.128675  7.828156       4.304026 
1 1 1 7  24 10 o 72.38725 3.766461  52.79816       3.845154  57.28956       7.690307  48.30676       7.690307  75.48959 5.093621  69.28490 5.549770  6.204681       7.532923 
1 1 1 7  24 11 o 116.4542 2.472915  136.0021       4.071339  131.9954       8.142678  140.0088       8.142678  114.7339 3.548505  118.1745 3.445192  -3.440590      4.945830 
1 1 1 7  24 12 o 187.9289 2.024606  353.8672       5.379983  361.0890       10.75997  346.6454       10.75997  189.8503 2.833803  186.0075 2.892348  3.842834       4.049211 
1 1 1 7  24 13 o 178.8551 1.852628  320.4725       4.685271  327.0965       9.370542  313.8485       9.370542  180.7068 2.592747  177.0033 2.646996  3.703552       3.705256 
1 1 1 7  24 14 o 145.3059 2.425079  212.0166       4.976081  198.8170       9.952163  225.2161       9.952163  140.7639 3.535055  149.8479 3.320755  -9.083969      4.850157 
1 1 1 7  24 15 o 187.5083 1.785128  352.2355       4.733739  351.6215       9.467479  352.8494       9.467479  187.3445 2.526756  187.6720 2.522347  -0.3274384     3.570256 
1 1 1 7  24 16 o 70.33533 4.752546  50.22934       4.717583  53.89677       9.435166  46.56190       9.435166  72.94244 6.467543  67.72822 6.965462  5.214218       9.505092 
1 1 1 7  24 17 f 31.93501 8.416086  8.481956       5.121486  7.044063       10.24297  9.919850       10.24297  30.70990 11.80855  33.16011 11.99501  -2.450203      16.83217 
1 1 1 7  24 18 o 31.09546 7.059081  7.819557       4.135963  -1.777172      8.271927  17.41628       8.271927  22.02888 9.698396  40.16204 10.25981  -18.13316      14.11816 
1 1 1 7  24 19 o 100.8780 3.725902  102.9790       5.315359  103.7868       10.63072  102.1712       10.63072  101.2784 5.248266  100.4776 5.290093  0.8007736      7.451804 
1 1 1 7  24 20 o 25.40952 7.248923  3.328158       4.055182  1.357113       8.110365  5.299203       8.110365  23.81181 10.01570  27.00723 10.48205  -3.195423      14.49785 
1 1 1 7  24 21 o 84.97223 4.324372  74.01112       5.153798  63.29962       10.30760  84.72263       10.30760  78.66928 6.551221  91.27517 5.646441  -12.60589      8.648745 
1 1 1 7  24 22 o 58.41964 5.012826  35.64037       4.055182  43.71843       8.110365  27.56232       8.110365  65.33346 6.206901  51.50583 7.873250  13.82763       10.02565 
1 1 1 7  24 23 o 124.0498 3.150854  156.2296       5.509233  170.7377       11.01847  141.7214       11.01847  129.8975 4.241215  118.2020 4.660861  11.69546       6.301708 
1 1 1 7  24 24 o 53.01630 7.496567  29.27486       7.948804  29.27486       7.948804  ?              ?         53.01630 7.496567  ?        ?         ?              ?        
1 1 1 7  24 25 o 70.61140 5.582796  51.18254       7.884180  51.18254       7.884180  ?              ?         70.61140 5.582796  ?        ?         ?              ?        
1 1 1 7  24 26 o 145.2549 4.243383  218.1236       8.708141  207.2505       17.41628  228.9967       17.41628  141.5122 6.153635  148.9977 5.844482  -7.485504      8.486766 
1 1 1 7  24 27 o 90.67352 8.356590  88.01847       15.15443  88.01847       15.15443  ?              ?         90.67352 8.356590  ?        ?         ?              ?        
1 1 1 7  24 28 o 60.48817 15.97389  49.30844       19.61351  49.30844       19.61351  ?              ?         60.48817 15.97389  ?        ?         ?              ?        
1 1 1 7  25 0  o 129.8550 3.026976  169.0575       7.851868  169.0575       7.851868  169.0575       7.851868  129.8550 3.026976  129.8550 3.026976  0.000000       0.000000 
1 1 1 7  25 1  o 234.3922 1.537134  550.3739       5.089174  581.4906       10.17835  519.2573       10.17835  241.0299 2.111428  227.7544 2.234501  13.27547       3.074268 
1 1 1 7  25 2  o 122.7125 1.577363  150.9950       2.730382  138.5548       5.460764  163.4352       5.460764  117.6436 2.320892  127.7813 2.136761  -10.13768      3.154725 
1 1 1 7  25 3  o 115.8966 1.626431  134.4673       2.665757  134.7419       5.331515  134.1926       5.331515  116.0151 2.297768  115.7781 2.302471  0.2369919      3.252862 
1 1 1 7  25 4  o 21.83228 5.834805  3.489719       2.471884  3.005036       4.943769  3.974402       4.943769  21.24761 8.196746  22.41696 8.306213  -1.169346      11.66961 
1 1 1 7  25 5  o 83.94691 2.195972  70.71528       2.601133  76.19220       5.202266  65.23836       5.202266  87.20905 2.982642  80.68478 3.223821  6.524269       4.391944 
1 1 1 7  25 6  o 114.4061 1.763756  131.3653       2.843475  144.1448       5.686950  118.5858       5.686950  119.9912 2.369736  108.8209 2.612985  11.17028       3.527512 
1 1 1 7  25 7  o 40.01669 5.158431  17.04469       2.778851  10.50147       5.557701  23.58792       5.557701  31.63415 8.571617  48.39922 5.741518  -16.76507      10.31686 
1 1 1 7  25 8  f 96.67888 2.439023  93.83466       3.328158  100.6202       6.656316  87.04910       6.656316  100.1882 3.321906  93.16955 3.572152  7.018661       4.878046 
1 1 1 7  25 9  o 74.24220 3.635926  55.49623       3.812841  52.34579       7.625682  58.64667       7.625682  72.12047 5.286767  76.36393 4.992987  -4.243462      7.271852 
1 1 1 7  25 10 o 30.88727 6.015411  9.289762       3.101973  16.73773       6.203945  1.841796       6.203945  39.90666 8.055283  21.86787 8.936057  18.03879       12.03082 
1 1 1 7  25 11 o 120.9017 2.770187  146.8267       4.733739  152.5783       9.467479  141.0751       9.467479  123.2803 3.839817  118.5231 3.993938  4.757233       5.540373 
1 1 1 7  25 12 o 153.6619 2.082152  236.7193       4.523710  230.9031       9.047421  242.5355       9.047421  151.7693 2.980648  155.5544 2.908121  -3.785065      4.164304 
1 1 1 7  25 13 o 96.81554 3.434518  94.40013       4.701427  96.67815       9.402855  92.12212       9.402855  97.99201 4.797766  95.63907 4.915802  2.352943       6.869037 
1 1 1 7  25 14 o 138.0005 2.547108  191.9022       4.943769  214.9409       9.887537  168.8636       9.887537  146.3478 3.378095  129.6532 3.813070  16.69458       5.094216 
1 1 1 7  25 15 o 24.27502 6.999674  -6.123165      4.749896  -22.23080      9.499791  9.984474       9.499791  15.85262 7.868347  32.69742 11.57890  -16.84480      13.99935 
1 1 1 7  25 16 o 27.37637 7.904240  3.457407       4.846832  4.232900       9.693664  2.681914       9.693664  27.93770 11.26201  26.81504 11.09393  1.122662       15.80848 
1 1 1 7  25 17 o 24.17605 7.270108  0.5816199      4.362149  -0.8724298     8.724298  2.035670       8.724298  23.17767 10.08267  25.17444 10.47653  -1.996765      14.54022 
1 1 1 7  25 18 o 33.84855 8.532906  10.43684       5.315359  5.428452       10.63072  15.44524       10.63072  29.57769 11.84727  38.11940 12.28349  -8.541710      17.06581 
1 1 1 7  25 19 o 30.39958 7.398293  6.430131       4.523710  16.70542       9.047421  -3.845154      9.047421  39.05028 11.07381  21.74888 9.813751  17.30140       14.79659 
1 1 1 7  25 20 o 35.88718 10.02030  14.05581       7.464121  14.05581       7.464121  ?              ?         35.88718 10.02030  ?        ?         ?              ?        
1 1 1 7  25 21 o 70.49520 4.830048  51.66722       4.733739  41.06882       9.467479  62.26563       9.467479  62.97809 7.516486  78.01231 6.067938  -15.03423      9.660095 
1 1 1 7  25 22 o 66.21108 5.239264  46.35187       4.749896  33.50777       9.499791  59.19597       9.499791  56.51172 8.405151  75.91045 6.257236  -19.39873      10.47853 
1 1 1 7  25 23 o 85.40199 4.376723  75.19053       5.283047  72.34704       10.56609  78.03400       10.56609  83.73723 6.309078  87.06675 6.067813  -3.329521      8.753446 
1 1 1 7  25 24 o 71.77797 5.493429  54.21990       5.573857  55.99707       11.14771  52.44273       11.14771  73.01593 7.633755  70.54000 7.901697  2.475929       10.98686 
1 1 1 7  25 25 o 131.3987 3.321820  176.3277       6.171633  180.2052       12.34327  172.4503       12.34327  132.8742 4.644720  129.9232 4.750215  2.950912       6.643641 
1 1 1 7  25 26 o 46.51834 9.566339  24.33110       8.595049  24.33110       8.595049  ?              ?         46.51834 9.566339  ?        ?         ?              ?        
1 1 1 7  25 27 o 48.33150 16.09401  31.89215       18.22409  31.89215       18.22409  ?              ?         48.33150 16.09401  ?        ?         ?              ?        
1 1 1 7  26 0  o 266.6093 2.933762  711.7411       15.63911  711.7411       15.63911  711.7411       15.63911  266.6093 2.933762  266.6093 2.933762  0.000000       0.000000 
1 1 1 7  26 1  o 109.1795 1.642796  119.3452       2.536509  118.8120       5.073017  119.8783       5.073017  108.9353 2.328454  109.4236 2.318063  -0.4883270     3.285592 
1 1 1 7  26 2  o 103.3882 1.812617  107.0665       2.649601  109.8615       5.299203  104.2715       5.299203  104.7399 2.529696  102.0365 2.596720  2.703415       3.625233 
1 1 1 7  26 3  o 102.3290 1.797938  104.8855       2.601133  107.7935       5.202266  101.9773       5.202266  103.7499 2.507118  100.9080 2.577728  2.841927       3.595876 
1 1 1 7  26 4  o 110.2601 1.617305  121.7686       2.520353  116.8733       5.040706  126.6639       5.040706  108.0403 2.332790  112.4800 2.240711  -4.439766      3.234609 
1 1 1 7  26 5  o 53.98929 3.276774  29.90496       2.423416  21.42300       4.846832  38.38691       4.846832  46.13407 5.252985  61.84451 3.918563  -15.71044      6.553548 
1 1 1 7  26 6  o 85.59523 2.629741  73.52644       3.182753  71.95930       6.365506  75.09358       6.365506  84.67979 3.758575  86.51067 3.679030  -1.830879      5.259482 
1 1 1 7  26 7  o 104.1028 2.073741  108.9891       3.037348  121.6878       6.074697  96.29040       6.074697  110.2019 2.756166  98.00370 3.099218  12.19823       4.147481 
1 1 1 7  26 8  o 100.3000 2.107220  100.8464       2.988880  101.8804       5.977760  99.81243       5.977760  100.8154 2.964705  99.78453 2.995334  1.030899       4.214439 
1 1 1 7  26 9  o 96.25723 2.243115  92.91378       3.053504  92.63913       6.107008  93.18842       6.107008  96.11457 3.176942  96.39990 3.167539  -0.2853317     4.486230 
1 1 1 7  26 10 o 123.6828 2.743481  153.6607       4.798364  155.8418       9.596727  151.4797       9.596727  124.5645 3.852111  122.8011 3.907428  1.763435       5.486962 
1 1 1 7  26 11 o 101.4375 3.180714  103.6414       4.556022  110.1523       9.112044  97.13052       9.112044  104.6468 4.353715  98.22814 4.638205  6.418633       6.361429 
1 1 1 7  26 12 o 107.7847 3.025292  116.9864       4.604490  124.3697       9.208981  109.6030       9.208981  111.2098 4.140366  104.3597 4.412135  6.850075       6.050584 
1 1 1 7  26 13 o 165.4355 2.306640  274.7993       5.396140  270.4855       10.79228  279.1129       10.79228  164.1318 3.287687  166.7393 3.236274  -2.607468      4.613281 
1 1 1 7  26 14 o 76.78714 3.828098  59.82607       4.135963  66.69241       8.271927  52.95972       8.271927  81.25817 5.089905  72.31612 5.719284  8.942055       7.656196 
1 1 1 7  26 15 o 41.80907 8.238576  19.06421       5.056861  19.93664       10.11372  18.19178       10.11372  42.71300 11.55828  40.90513 11.74319  1.807865       16.47715 
1 1 1 7  26 16 o 37.29922 7.212877  14.76668       4.216744  22.52161       8.433488  7.011751       8.433488  45.69270 9.539730  28.90574 10.82109  16.78696       14.42575 
1 1 1 7  26 17 o 111.5318 3.595833  126.3084       5.654637  115.1607       11.30927  137.4562       11.30927  106.5342 5.307813  116.5293 4.852545  -9.995094      7.191667 
1 1 1 7  26 18 o 74.21976 4.730660  56.61100       4.943769  62.55645       9.887537  50.66555       9.887537  78.22506 6.319930  70.21446 7.040956  8.010597       9.461320 
1 1 1 7  26 19 o 84.97781 5.371957  75.01280       6.430130  67.56484       12.86026  82.46076       12.86026  80.59550 7.978274  89.36011 7.195751  -8.764603      10.74391 
1 1 1 7  26 20 o 152.9128 3.369452  237.3817       7.286404  238.6580       14.57281  236.1053       14.57281  153.3301 4.752102  152.4955 4.778112  0.8346558      6.738904 
1 1 1 7  26 21 o 126.3002 3.375615  162.2396       6.026228  168.1851       12.05246  156.2942       12.05246  128.6539 4.684063  123.9464 4.861961  4.707405       6.751231 
1 1 1 7  26 22 o 25.79775 10.47315  4.039027       8.465800  4.039027       8.465800  ?              ?         25.79775 10.47315  ?        ?         ?              ?        
1 1 1 7  26 23 o 68.95016 6.631135  49.40537       9.144357  49.40537       9.144357  ?              ?         68.95016 6.631135  ?        ?         ?              ?        
1 1 1 7  26 24 o 92.59613 4.540410  90.23186       5.832355  70.82837       11.66471  109.6353       11.66471  82.11864 7.102351  103.0736 5.658436  -20.95496      9.080820 
1 1 1 7  26 25 o 26.82067 11.39212  3.037348       10.66303  3.037348       10.66303  ?              ?         26.82067 11.39212  ?        ?         ?              ?        
1 1 1 7  26 26 o 24.88434 10.84929  1.001679       10.14603  1.001679       10.14603  ?              ?         24.88434 10.84929  ?        ?         ?              ?        
1 1 1 7  26 27 o 33.68167 12.71445  12.73101       11.69702  12.73101       11.69702  ?              ?         33.68167 12.71445  ?        ?         ?              ?        
1 1 1 7  27 0  o 10.74007 7.576427  -5.880823      6.010072  -5.880823      6.010072  -5.880823      6.010072  10.74007 7.576427  10.74007 7.576427  0.000000       0.000000 
1 1 1 7  27 1  o 106.7181 1.809580  114.1106       2.730382  111.1863       5.460764  117.0348       5.460764  105.3480 2.591774  108.0882 2.526069  -2.740173      3.619160 
1 1 1 7  27 2  o 112.5419 1.746402  126.8901       2.778851  123.6265       5.557701  130.1536       5.557701  111.0919 2.501397  113.9918 2.437764  -2.899834      3.492804 
1 1 1 7  27 3  o 85.26410 2.077055  72.88020       2.504197  71.47462       5.008393  74.28577       5.008393  84.43985 2.965657  86.08835 2.908868  -1.648499      4.154111 
1 1 1 7  27 4  o 108.7960 1.828149  118.6343       2.811163  123.3034       5.622325  113.9652       5.622325  110.9418 2.533908  106.6501 2.635873  4.291618       3.656298 
1 1 1 7  27 5  o 80.12041 2.438235  64.41440       2.762694  64.26899       5.525389  64.55981       5.525389  80.02967 3.452088  80.21116 3.444277  -0.1814880     4.876469 
1 1 1 7  27 6  f 35.04170 5.608623  11.55162       3.522031  -2.681914      7.044063  25.78515       7.044063  19.67349 8.775618  50.40992 6.986783  -30.73643      11.21725 
1 1 1 7  27 7  o 142.2679 1.639757  202.8722       3.295846  192.4192       6.591691  213.3252       6.591691  138.5942 2.378055  145.9416 2.258332  -7.347412      3.279514 
1 1 1 7  27 8  o 88.40824 2.862701  78.92258       3.554343  89.56947       7.108687  68.27570       7.108687  94.42966 3.764012  82.38682 4.314214  12.04285       5.725402 
1 1 1 7  27 9  o 104.1371 2.215594  109.1507       3.247378  121.3970       6.494755  96.90432       6.494755  110.0170 2.951704  98.25723 3.304976  11.75982       4.431188 
1 1 1 7  27 10 o 96.89993 2.898597  94.70709       3.958246  85.62737       7.916492  103.7868       7.916492  92.21482 4.292418  101.5850 3.896485  -9.370224      5.797194 
1 1 1 7  27 11 o 87.60039 3.057143  77.59779       3.764373  67.82333       7.528745  87.37223       7.528745  82.02139 4.589502  93.17938 4.039921  -11.15800      6.114286 
1 1 1 7  27 12 o 73.11744 4.830578  54.49455       4.992237  52.44273       9.984474  56.54638       9.984474  71.71434 6.961281  74.52054 6.699142  -2.806198      9.661157 
1 1 1 7  27 13 o 107.0839 2.996552  116.0978       4.507554  100.7495       9.015107  131.4461       9.015107  99.91739 4.511281  114.2504 3.945330  -14.33297      5.993103 
1 1 1 7  27 14 f 88.48341 4.449383  80.05350       5.541545  71.28075       11.08309  88.82628       11.08309  83.52612 6.634505  93.44070 5.930546  -9.914581      8.898766 
1 1 1 7  27 15 o 80.26907 4.631207  66.67625       5.153798  81.49140       10.30760  51.86110       10.30760  89.49751 5.758594  71.04064 7.254718  18.45686       9.262415 
1 1 1 7  27 16 f 64.20636 6.730967  44.81704       5.719262  31.27822       11.43852  58.35586       11.43852  53.24274 11.10564  75.16998 7.608439  -21.92724      13.46193 
1 1 1 7  27 17 o 53.65273 8.341125  30.05036       8.950483  30.05036       8.950483  ?              ?         53.65273 8.341125  ?        ?         ?              ?        
1 1 1 7  27 18 o 132.7966 3.052275  178.7673       5.719262  165.0508       11.43852  192.4839       11.43852  127.6321 4.481054  137.9610 4.145563  -10.32898      6.104551 
1 1 1 7  27 19 o 173.7057 2.979394  305.5766       7.318716  309.0986       14.63743  302.0546       14.63743  174.7195 4.188837  172.6920 4.238018  2.027573       5.958788 
1 1 1 7  27 20 o 65.19196 7.360362  44.39698       9.596727  44.39698       9.596727  ?              ?         65.19196 7.360362  ?        ?         ?              ?        
1 1 1 7  27 21 o 79.67535 6.650994  65.91692       10.59841  65.91692       10.59841  ?              ?         79.67535 6.650994  ?        ?         ?              ?        
1 1 1 7  27 22 o 25.49921 10.95173  1.518674       10.04910  1.518674       10.04910  ?              ?         25.49921 10.95173  ?        ?         ?              ?        
1 1 1 7  27 23 f 71.94424 7.118688  54.41376       10.24297  54.41376       10.24297  ?              ?         71.94424 7.118688  ?        ?         ?              ?        
1 1 1 7  27 24 o 62.19687 8.494073  41.97356       10.56609  41.97356       10.56609  ?              ?         62.19687 8.494073  ?        ?         ?              ?        
1 1 1 7  27 25 o 89.48908 6.391016  84.36720       11.43852  84.36720       11.43852  ?              ?         89.48908 6.391016  ?        ?         ?              ?        
1 1 1 7  27 26 o 48.23716 11.74826  28.91943       11.24465  28.91943       11.24465  ?              ?         48.23716 11.74826  ?        ?         ?              ?        
1 1 1 7  27 27 o 25.59104 11.36663  0.6139321      11.69702  0.6139321      11.69702  ?              ?         25.59104 11.36663  ?        ?         ?              ?        
1 1 1 7  28 0  o 128.8576 3.037936  166.5695       7.819556  166.5695       7.819556  166.5695       7.819556  128.8576 3.037936  128.8576 3.037936  0.000000       0.000000 
1 1 1 7  28 1  f 75.81484 2.458406  57.74192       2.633445  54.89845       5.266891  60.58540       5.266891  73.93957 3.561619  77.69012 3.389679  -3.750549      4.916813 
1 1 1 7  28 2  o 138.2884 1.510836  192.1446       2.940411  170.3823       5.880823  213.9069       5.880823  130.4200 2.254571  146.1569 2.011819  -15.73688      3.021673 
1 1 1 7  28 3  o 93.47576 2.102249  87.64687       2.778851  88.89090       5.557701  86.40285       5.557701  94.14119 2.951790  92.81033 2.994118  1.330856       4.204498 
1 1 1 7  28 4  o 193.2966 1.324846  374.2885       3.618968  357.7285       7.237936  390.8485       7.237936  189.0130 1.914666  197.5802 1.831645  -8.567139      2.649693 
1 1 1 7  28 5  o 38.63885 5.212895  15.73605       2.762694  19.77507       5.525389  11.69702       5.525389  44.14599 6.258087  33.13172 8.338672  11.01427       10.42579 
1 1 1 7  28 6  o 51.84996 4.350084  27.40076       3.166597  31.14897       6.333194  23.65254       6.333194  55.46444 5.709238  48.23548 6.564872  7.228966       8.700169 
1 1 1 7  28 7  f 90.44594 2.462816  82.46078       3.134285  72.96098       6.268569  91.96056       6.268569  85.19430 3.678984  95.69759 3.275198  -10.50329      4.925631 
1 1 1 7  28 8  o 27.99069 6.695632  7.254092       3.279690  3.715904       6.559380  10.79228       6.559380  23.95537 9.400048  32.02602 9.537560  -8.070646      13.39126 
1 1 1 7  28 9  o 31.95477 6.500872  10.77612       3.150441  13.37726       6.300881  8.174990       6.300881  35.30676 8.915800  28.60278 9.463290  6.703981       13.00174 
1 1 1 7  28 10 o 42.76458 5.791576  19.85585       3.376626  11.60008       6.753253  28.11163       6.753253  33.00263 9.635603  52.52653 6.428421  -19.52390      11.58315 
1 1 1 7  28 11 o 107.1554 2.219234  115.4354       3.360470  120.6215       6.720941  110.2493       6.720941  109.5753 3.066813  104.7355 3.208529  4.839790       4.438468 
1 1 1 7  28 12 o 67.19626 4.281608  46.22263       4.039027  39.90559       8.078053  52.53966       8.078053  62.49582 6.462875  71.89670 5.617820  -9.400875      8.563215 
1 1 1 7  28 13 o 59.84666 5.259669  37.56295       4.313681  27.20688       8.627361  47.91902       8.627361  51.19449 8.426064  68.49883 6.297453  -17.30434      10.51934 
1 1 1 7  28 14 o 92.49122 4.479515  87.87307       5.832355  78.38943       11.66471  97.35670       11.66471  87.36444 6.675891  97.61800 5.974672  -10.25356      8.959030 
1 1 1 7  28 15 o 33.97933 10.29079  12.50483       7.593370  12.50483       7.593370  ?              ?         33.97933 10.29079  ?        ?         ?              ?        
1 1 1 7  28 16 o 20.64714 9.190759  -2.197231      7.690307  -2.197231      7.690307  ?              ?         20.64714 9.190759  ?        ?         ?              ?        
1 1 1 7  28 17 o 97.28914 3.973506  97.21130       5.428452  84.20564       10.85690  110.2170       10.85690  90.60511 5.991331  103.9732 5.221012  -13.36806      7.947012 
1 1 1 7  28 18 o 82.62740 5.220642  69.79438       8.627361  69.79438       8.627361  ?              ?         82.62740 5.220642  ?        ?         ?              ?        
1 1 1 7  28 19 o 46.71083 10.17490  24.52497       9.241293  24.52497       9.241293  ?              ?         46.71083 10.17490  ?        ?         ?              ?        
1 1 1 7  28 20 o 83.34946 6.222128  71.95930       10.37222  71.95930       10.37222  ?              ?         83.34946 6.222128  ?        ?         ?              ?        
1 1 1 7  28 21 o 47.13086 11.58444  26.07595       10.85690  26.07595       10.85690  ?              ?         47.13086 11.58444  ?        ?         ?              ?        
1 1 1 7  28 22 o 109.6298 5.157937  123.6912       11.30927  123.6912       11.30927  ?              ?         109.6298 5.157937  ?        ?         ?              ?        
1 1 1 7  28 23 o 35.10276 12.35047  14.24969       10.79228  14.24969       10.79228  ?              ?         35.10276 12.35047  ?        ?         ?              ?        
1 1 1 7  28 24 o 88.07010 6.438954  81.87915       11.34159  81.87915       11.34159  ?              ?         88.07010 6.438954  ?        ?         ?              ?        
1 1 1 7  28 25 o 23.93021 10.97243  -3.069660      11.98783  -3.069660      11.98783  ?              ?         23.93021 10.97243  ?        ?         ?              ?        
1 1 1 7  29 0  o 19.71037 11.80091  4.556022       8.110365  4.556022       8.110365  4.556022       8.110365  19.71037 11.80091  19.71037 11.80091  0.000000       0.000000 
1 1 1 7  29 1  o 87.39970 2.196585  76.70919       2.714226  78.84180       5.428452  74.57659       5.428452  88.61974 3.062778  86.17967 3.149497  2.440063       4.393169 
1 1 1 7  29 2  o 109.5685 1.848101  120.9608       2.843475  104.4654       5.686950  137.4562       5.686950  102.0411 2.786598  117.0959 2.428329  -15.05486      3.696202 
1 1 1 7  29 3  f 96.02045 2.132401  92.63911       2.891943  98.03526       5.783886  87.24298       5.783886  98.83034 2.926170  93.21056 3.102592  5.619774       4.264803 
1 1 1 7  29 4  o 157.5446 1.756401  249.0302       3.909778  236.8808       7.819556  261.1796       7.819556  153.6888 2.543958  161.4005 2.422408  -7.711716      3.512802 
1 1 1 7  29 5  o 106.2228 2.538581  113.5128       3.812841  111.0894       7.625682  115.9362       7.625682  105.0821 3.628440  107.3636 3.551336  -2.281456      5.077161 
1 1 1 7  29 6  o 59.50628 4.183242  36.09274       3.505875  32.37684       7.011751  39.80865       7.011751  56.38400 6.217856  62.62856 5.597887  -6.244560      8.366485 
1 1 1 7  29 7  o 76.09964 3.774312  59.53526       3.974402  73.47797       7.948804  45.59254       7.948804  85.26048 4.661483  66.93881 5.937366  18.32166       7.548625 
1 1 1 7  29 8  o 70.90747 4.415450  51.87726       4.345993  63.07344       8.691985  40.68108       8.691985  78.80240 5.515052  63.01255 6.897027  15.78985       8.830899 
1 1 1 7  29 9  o 139.3053 2.337309  195.1819       4.604490  193.1947       9.208981  197.1691       9.208981  138.5920 3.322335  140.0185 3.288487  -1.426498      4.674618 
1 1 1 7  29 10 o 89.91907 3.596757  82.20228       4.556022  90.44189       9.112044  73.96265       9.112044  94.50075 4.821149  85.33738 5.338835  9.163368       7.193514 
1 1 1 7  29 11 o 39.03497 7.177745  16.46307       4.442930  26.85145       8.885859  6.074697       8.885859  49.83886 9.261065  28.23109 10.96872  21.60776       14.35549 
1 1 1 7  29 12 o 61.73202 5.162099  40.13177       4.362149  28.91943       8.724298  51.34410       8.724298  52.65056 8.285095  70.81348 6.160055  -18.16292      10.32420 
1 1 1 7  29 13 o 29.82925 7.781700  8.126521       4.329836  8.142678       8.659673  8.110365       8.659673  29.84416 11.00599  29.81433 11.00398  0.2982140E-01  15.56340 
1 1 1 7  29 14 o 38.54464 7.187483  16.49538       3.974402  16.34998       7.948804  16.64079       7.948804  38.37445 10.18524  38.71483 10.14399  -0.3403854     14.37497 
1 1 1 7  29 15 o 44.28557 10.32285  21.90768       8.982796  21.90768       8.982796  ?              ?         44.28557 10.32285  ?        ?         ?              ?        
1 1 1 7  29 16 o 80.50293 6.068929  70.27907       6.624004  48.59757       13.24801  91.96056       13.24801  67.03666 9.881166  93.96921 7.049122  -26.93255      12.13786 
1 1 1 7  29 17 o 69.01039 7.093570  49.69619       9.790600  49.69619       9.790600  ?              ?         69.01039 7.093570  ?        ?         ?              ?        
1 1 1 7  29 18 o 30.32421 12.19923  7.011751       11.34159  7.011751       11.34159  ?              ?         30.32421 12.19923  ?        ?         ?              ?        
1 1 1 7  29 19 o 93.37393 5.882881  90.21571       10.98615  90.21571       10.98615  ?              ?         93.37393 5.882881  ?        ?         ?              ?        
1 1 1 7  29 20 o 51.27500 11.39043  30.76123       11.37390  30.76123       11.37390  ?              ?         51.27500 11.39043  ?        ?         ?              ?        
1 1 1 7  29 21 o 86.23224 7.213197  78.97105       12.44020  78.97105       12.44020  ?              ?         86.23224 7.213197  ?        ?         ?              ?        
1 1 1 7  29 22 f 18.83295 9.221267  -18.57952      11.69702  -18.57952      11.69702  ?              ?         18.83295 9.221267  ?        ?         ?              ?        
1 1 1 7  29 23 o 39.00209 13.12323  19.71045       12.11708  19.71045       12.11708  ?              ?         39.00209 13.12323  ?        ?         ?              ?        
1 1 1 7  29 24 o 33.32133 13.07832  12.56945       12.69870  12.56945       12.69870  ?              ?         33.32133 13.07832  ?        ?         ?              ?        
1 1 1 7  30 0  o 29.04125 13.89864  12.98951       9.208981  12.98951       9.208981  12.98951       9.208981  29.04125 13.89864  29.04125 13.89864  0.000000       0.000000 
1 1 1 7  30 1  o 31.65067 4.769423  8.643517       2.924255  23.23248       5.848510  -5.945447      5.848510  47.73090 6.126546  15.57044 7.311293  32.16047       9.538845 
1 1 1 7  30 2  o 30.61401 6.367013  9.968318       2.940411  9.661352       5.880823  10.27528       5.880823  30.20474 9.038021  31.02327 8.970486  -0.8185291     12.73403 
1 1 1 7  30 3  o 94.94889 2.414984  91.21739       3.215065  104.8531       6.430130  77.58163       6.430130  102.1295 3.148029  87.76831 3.663127  14.36116       4.829968 
1 1 1 7  30 4  o 51.67216 5.852496  30.16345       3.845154  46.40034       7.690307  13.92656       7.690307  67.53087 5.693920  35.81345 10.22674  31.71742       11.70499 
1 1 1 7  30 5  o 124.3813 2.580983  155.8580       4.539866  154.5170       9.079732  157.1989       9.079732  123.8423 3.665845  124.9204 3.634207  -1.078102      5.161965 
1 1 1 7  30 6  o 125.2818 2.473870  158.2006       4.378305  166.6664       8.756610  149.7348       8.756610  128.6605 3.402991  121.9031 3.591628  6.757408       4.947741 
1 1 1 7  30 7  o 120.3467 2.809826  146.2612       4.782208  146.2128       9.564416  146.3097       9.564416  120.3265 3.974358  120.3668 3.973029  -0.4026794E-01 5.619651 
1 1 1 7  30 8  o 98.75769 3.368719  98.97231       4.701427  94.64248       9.402855  103.3021       9.402855  96.56554 4.868639  100.9498 4.657191  -4.384308      6.737438 
1 1 1 7  30 9  o 91.43159 3.448537  84.85187       4.459085  84.72263       8.918171  84.98112       8.918171  91.36092 4.880736  91.50228 4.873197  -0.1413651     6.897074 
1 1 1 7  30 10 o 26.08275 6.926194  2.665757       4.039027  -6.527067      8.078053  11.85858       8.078053  18.87324 8.790826  33.29227 10.70561  -14.41903      13.85239 
1 1 1 7  30 11 o 29.86076 10.83827  8.465800       8.368864  8.465800       8.368864  ?              ?         29.86076 10.83827  ?        ?         ?              ?        
1 1 1 7  30 12 o 53.36947 7.386414  29.63030       7.884180  29.63030       7.884180  ?              ?         53.36947 7.386414  ?        ?         ?              ?        
1 1 1 7  30 13 o 25.26249 10.61027  2.391104       9.079732  2.391104       9.079732  ?              ?         25.26249 10.61027  ?        ?         ?              ?        
1 1 1 7  30 14 o 64.81103 6.979846  43.75073       9.047421  43.75073       9.047421  ?              ?         64.81103 6.979846  ?        ?         ?              ?        
1 1 1 7  30 15 o 69.95022 6.905878  50.98867       9.661352  50.98867       9.661352  ?              ?         69.95022 6.905878  ?        ?         ?              ?        
1 1 1 7  30 16 o 29.16873 10.95618  7.981117       8.659673  7.981117       8.659673  ?              ?         29.16873 10.95618  ?        ?         ?              ?        
1 1 1 7  30 17 o 31.84148 11.84878  10.21066       10.08141  10.21066       10.08141  ?              ?         31.84148 11.84878  ?        ?         ?              ?        
1 1 1 7  30 18 o 73.32202 8.086644  57.51574       11.85858  57.51574       11.85858  ?              ?         73.32202 8.086644  ?        ?         ?              ?        
1 1 1 7  30 19 o 60.92756 8.724066  40.48721       10.63072  40.48721       10.63072  ?              ?         60.92756 8.724066  ?        ?         ?              ?        
1 1 1 7  30 20 o 26.36246 11.66248  0.6462443      12.14939  0.6462443      12.14939  ?              ?         26.36246 11.66248  ?        ?         ?              ?        
1 1 1 7  30 21 o 71.51890 8.900454  56.90181       12.73101  56.90181       12.73101  ?              ?         71.51890 8.900454  ?        ?         ?              ?        
1 1 1 7  30 22 o 25.53805 11.84594  -4.426773      14.47587  -4.426773      14.47587  ?              ?         25.53805 11.84594  ?        ?         ?              ?        
1 1 1 7  31 0  f 72.77285 6.815969  55.09232       9.758288  55.09232       9.758288  55.09232       9.758288  72.77285 6.815969  72.77285 6.815969  0.000000       0.000000 
1 1 1 7  31 1  o 34.45803 6.386575  12.29480       3.651280  2.455728       7.302560  22.13387       7.302560  23.49908 9.664215  45.41698 8.352025  -21.91790      12.77315 
1 1 1 7  31 2  o 35.77728 6.646167  14.00734       3.408938  13.34494       6.817877  14.66974       6.817877  34.94012 9.505601  36.61444 9.291379  -1.674320      13.29233 
1 1 1 7  31 3  o 86.04219 3.146859  74.98050       3.828998  75.77214       7.657995  74.18884       7.657995  86.50222 4.426473  85.58215 4.474061  0.9200668      6.293718 
1 1 1 7  31 4  o 86.15311 3.332285  75.36824       4.055182  79.55267       8.110365  71.18382       8.110365  88.58159 4.577907  83.72462 4.843477  4.856964       6.664570 
1 1 1 7  31 5  o 44.39919 6.057055  22.53777       3.861310  38.54847       7.722619  6.527067       7.722619  61.26560 6.302574  27.53278 10.34549  33.73282       12.11411 
1 1 1 7  31 6  o 112.0755 2.991045  127.2940       4.733739  119.3936       9.467479  135.1943       9.467479  108.5510 4.360845  115.6001 4.094927  -7.049110      5.982090 
1 1 1 7  31 7  o 98.94038 3.292027  99.42469       4.604490  96.25808       9.208981  102.5913       9.208981  97.34013 4.730311  100.5406 4.579731  -3.200508      6.584054 
1 1 1 7  31 8  o 28.67071 10.19231  8.013429       7.367185  8.013429       7.367185  ?              ?         28.67071 10.19231  ?        ?         ?              ?        
1 1 1 7  31 9  o 65.34440 4.445741  44.07386       4.103651  41.71507       8.207302  46.43265       8.207302  63.53951 6.458425  67.14929 6.111236  -3.609783      8.891481 
1 1 1 7  31 10 o 38.11069 10.78894  16.44692       8.595049  16.44692       8.595049  ?              ?         38.11069 10.78894  ?        ?         ?              ?        
1 1 1 7  31 11 o 53.34222 8.329105  30.14730       8.885859  30.14730       8.885859  ?              ?         53.34222 8.329105  ?        ?         ?              ?        
1 1 1 7  31 12 o 83.92609 4.417252  73.05791       5.218422  65.20604       10.43684  80.90978       10.43684  79.24825 6.584906  88.60394 5.889606  -9.355690      8.834503 
1 1 1 7  31 13 o 52.13908 10.21802  30.59967       10.27528  30.59967       10.27528  ?              ?         52.13908 10.21802  ?        ?         ?              ?        
1 1 1 7  31 14 o 29.74334 11.27962  8.304239       9.241293  8.304239       9.241293  ?              ?         29.74334 11.27962  ?        ?         ?              ?        
1 1 1 7  31 15 o 67.65877 8.094915  48.82376       10.95384  48.82376       10.95384  ?              ?         67.65877 8.094915  ?        ?         ?              ?        
1 1 1 7  31 16 o 22.75966 10.50083  -5.654637      11.18003  -5.654637      11.18003  ?              ?         22.75966 10.50083  ?        ?         ?              ?        
1 1 1 7  31 17 o 48.02246 11.44935  27.53000       10.85690  27.53000       10.85690  ?              ?         48.02246 11.44935  ?        ?         ?              ?        
1 1 1 7  31 18 o 76.76919 7.134269  62.94419       10.95384  62.94419       10.95384  ?              ?         76.76919 7.134269  ?        ?         ?              ?        
1 1 1 7  31 19 o 37.53941 12.92316  17.67478       11.76165  17.67478       11.76165  ?              ?         37.53941 12.92316  ?        ?         ?              ?        
1 1 1 7  31 20 f 55.11781 11.43377  37.57911       12.18170  37.57911       12.18170  ?              ?         55.11781 11.43377  ?        ?         ?              ?        
1 1 1 7  32 0  o 88.53185 5.462900  80.19891       9.596727  80.19891       9.596727  80.19891       9.596727  88.53185 5.462900  88.53185 5.462900  0.000000       0.000000 
1 1 1 7  32 1  o 86.91504 2.902797  76.75767       3.554343  84.39951       7.108687  69.11582       7.108687  91.31120 3.892560  82.51889 4.307309  8.792305       5.805595 
1 1 1 7  32 2  o 51.10567 8.409095  27.62694       8.595049  27.62694       8.595049  ?              ?         51.10567 8.409095  ?        ?         ?              ?        
1 1 1 7  32 3  o 17.09359 8.206762  -10.56609      8.110365  -10.56609      8.110365  ?              ?         17.09359 8.206762  ?        ?         ?              ?        
1 1 1 7  32 4  o 104.1242 3.325003  110.4432       4.895300  108.0520       9.790600  112.8343       9.790600  102.9760 4.753828  105.2724 4.650128  -2.296402      6.650005 
1 1 1 7  32 5  o 45.85079 9.309386  23.23248       8.239614  23.23248       8.239614  ?              ?         45.85079 9.309386  ?        ?         ?              ?        
1 1 1 7  32 6  o 28.23418 10.78454  6.914814       8.498112  6.914814       8.498112  ?              ?         28.23418 10.78454  ?        ?         ?              ?        
1 1 1 7  32 7  o 87.01781 3.650604  77.82397       4.459085  67.14478       8.918171  88.50315       8.918171  80.88160 5.513103  93.15402 4.786788  -12.27242      7.301208 
1 1 1 7  32 8  o 58.12640 7.504592  35.47881       8.724298  35.47881       8.724298  ?              ?         58.12640 7.504592  ?        ?         ?              ?        
1 1 1 7  32 9  o 47.09690 10.90843  25.42971       10.08141  25.42971       10.08141  ?              ?         47.09690 10.90843  ?        ?         ?              ?        
1 1 1 7  32 10 o 24.74984 10.79393  0.3231221      10.04910  0.3231221      10.04910  ?              ?         24.74984 10.79393  ?        ?         ?              ?        
1 1 1 7  32 11 o 21.51614 9.795525  -3.942090      9.305918  -3.942090      9.305918  ?              ?         21.51614 9.795525  ?        ?         ?              ?        
1 1 1 7  32 12 o 42.05919 11.50334  20.77675       9.952163  20.77675       9.952163  ?              ?         42.05919 11.50334  ?        ?         ?              ?        
1 1 1 7  32 13 o 45.38533 10.87623  24.10491       9.758288  24.10491       9.758288  ?              ?         45.38533 10.87623  ?        ?         ?              ?        
1 1 1 7  32 14 o 110.3506 4.058198  126.5508       6.333194  126.4377       12.66639  126.6639       12.66639  110.2993 5.741824  110.4018 5.736493  -0.1024933     8.116397 
1 1 1 7  32 15 o 46.39217 11.13051  25.72052       10.21066  25.72052       10.21066  ?              ?         46.39217 11.13051  ?        ?         ?              ?        
1 1 1 7  32 16 o 35.21056 13.01241  14.50818       12.11708  14.50818       12.11708  ?              ?         35.21056 13.01241  ?        ?         ?              ?        
1 1 1 7  32 17 o 112.6732 5.549160  133.0294       12.50483  133.0294       12.50483  ?              ?         112.6732 5.549160  ?        ?         ?              ?        
1 1 1 7  32 18 o 52.27860 13.03964  35.76962       13.60344  35.76962       13.60344  ?              ?         52.27860 13.03964  ?        ?         ?              ?        
1 1 1 7  33 0  o 23.99055 13.83945  8.659673       10.50147  8.659673       10.50147  8.659673       10.50147  23.99055 13.83945  23.99055 13.83945  0.000000       0.000000 
1 1 1 7  33 1  o 88.60714 3.068565  79.90811       3.845154  80.36047       7.690307  79.45573       7.690307  88.86240 4.327087  88.35188 4.352090  0.5105286      6.137131 
1 1 1 7  33 2  o 47.69597 10.06819  25.68821       9.305918  25.68821       9.305918  ?              ?         47.69597 10.06819  ?        ?         ?              ?        
1 1 1 7  33 3  o 86.94603 4.335850  78.47021       5.315359  71.70080       10.63072  85.23962       10.63072  83.05315 6.399949  90.83891 5.851413  -7.785759      8.671700 
1 1 1 7  33 4  o 87.37898 4.289803  79.53651       5.250735  91.70206       10.50147  67.37096       10.50147  94.34035 5.565736  80.41761 6.529334  13.92274       8.579605 
1 1 1 7  33 5  o 107.3203 3.122758  117.5034       4.733739  124.0789       9.467479  110.9278       9.467479  110.3838 4.288436  104.2568 4.540462  6.127029       6.245516 
1 1 1 7  33 6  o 106.8563 3.429417  117.5034       5.137642  100.1356       10.27528  134.8712       10.27528  98.72958 5.203752  114.9830 4.468175  -16.25343      6.858835 
1 1 1 7  33 7  o 82.77815 4.099675  70.86069       4.798364  69.27738       9.596727  72.44398       9.596727  81.82180 5.864408  83.73450 5.730450  -1.912697      8.199350 
1 1 1 7  33 8  o 61.87283 7.885762  40.74570       9.758288  40.74570       9.758288  ?              ?         61.87283 7.885762  ?        ?         ?              ?        
1 1 1 7  33 9  o 42.12646 11.90127  21.26144       10.46916  21.26144       10.46916  ?              ?         42.12646 11.90127  ?        ?         ?              ?        
1 1 1 7  33 10 o 56.75053 8.142033  34.73563       9.241293  34.73563       9.241293  ?              ?         56.75053 8.142033  ?        ?         ?              ?        
1 1 1 7  33 11 o 28.35388 11.46219  6.333194       10.08141  6.333194       10.08141  ?              ?         28.35388 11.46219  ?        ?         ?              ?        
1 1 1 7  33 12 o 85.30762 6.571711  76.87076       11.21234  76.87076       11.21234  ?              ?         85.30762 6.571711  ?        ?         ?              ?        
1 1 1 7  33 13 o 51.67147 11.54920  32.31221       11.63240  32.31221       11.63240  ?              ?         51.67147 11.54920  ?        ?         ?              ?        
1 1 1 7  33 14 o 34.98623 12.95411  14.76668       12.02014  14.76668       12.02014  ?              ?         34.98623 12.95411  ?        ?         ?              ?        
1 1 1 7  33 15 o 28.04498 11.88667  5.654637       11.56777  5.654637       11.56777  ?              ?         28.04498 11.88667  ?        ?         ?              ?        
1 1 1 7  34 0  o 45.99020 16.68508  30.95510       14.05581  30.95510       14.05581  30.95510       14.05581  45.99020 16.68508  45.99020 16.68508  0.000000       0.000000 
1 1 1 7  34 1  o 36.04230 11.77684  15.21905       9.758288  15.21905       9.758288  ?              ?         36.04230 11.77684  ?        ?         ?              ?        
1 1 1 7  34 2  o 127.7507 2.747056  166.1494       4.959925  172.8057       9.919850  159.4931       9.919850  130.3559 3.804909  125.1455 3.963325  5.210396       5.494113 
1 1 1 7  34 3  o 44.02085 11.22935  23.03861       9.919850  23.03861       9.919850  ?              ?         44.02085 11.22935  ?        ?         ?              ?        
1 1 1 7  34 4  f 32.89545 11.27839  12.21402       8.950483  12.21402       8.950483  ?              ?         32.89545 11.27839  ?        ?         ?              ?        
1 1 1 7  34 5  o 83.44178 4.478035  73.09023       5.266891  79.61730       10.53378  66.56316       10.53378  87.35293 6.029438  79.53063 6.622468  7.822296       8.956071 
1 1 1 7  34 6  o 36.97975 12.04671  16.31767       10.21066  16.31767       10.21066  ?              ?         36.97975 12.04671  ?        ?         ?              ?        
1 1 1 7  34 7  o 57.34505 8.480223  35.89887       9.725976  35.89887       9.725976  ?              ?         57.34505 8.480223  ?        ?         ?              ?        
1 1 1 7  34 8  o 72.74252 6.840677  56.22326       9.952163  56.22326       9.952163  ?              ?         72.74252 6.840677  ?        ?         ?              ?        
1 1 1 7  34 9  o 26.38831 10.93287  4.620646       9.435166  4.620646       9.435166  ?              ?         26.38831 10.93287  ?        ?         ?              ?        
1 1 1 7  34 10 o 32.73611 12.84436  11.47084       12.24633  11.47084       12.24633  ?              ?         32.73611 12.84436  ?        ?         ?              ?        
1 1 1 7  34 11 o 48.66058 11.24087  29.30718       10.72766  29.30718       10.72766  ?              ?         48.66058 11.24087  ?        ?         ?              ?        
1 1 1 7  34 12 o 80.12621 7.863697  70.60219       12.60176  70.60219       12.60176  ?              ?         80.12621 7.863697  ?        ?         ?              ?        
1 1 1 7  35 0  o 99.47090 9.397437  107.3412       18.38565  107.3412       18.38565  107.3412       18.38565  99.47090 9.397437  99.47090 9.397437  0.000000       0.000000 
1 1 1 7  35 1  o 69.48636 7.835507  52.34579       10.88922  52.34579       10.88922  ?              ?         69.48636 7.835507  ?        ?         ?              ?        
1 1 1 7  35 2  o 70.19807 6.766419  52.41041       9.499791  52.41041       9.499791  ?              ?         70.19807 6.766419  ?        ?         ?              ?        
1 1 1 7  35 3  o 65.15526 8.455545  46.78808       11.01847  46.78808       11.01847  ?              ?         65.15526 8.455545  ?        ?         ?              ?        
1 1 1 7  35 4  o 47.66671 11.41947  27.98238       10.75997  27.98238       10.75997  ?              ?         47.66671 11.41947  ?        ?         ?              ?        
1 1 1 7  35 5  o 28.17888 11.89387  5.751574       11.50315  5.751574       11.50315  ?              ?         28.17888 11.89387  ?        ?         ?              ?        
1 1 1 7  35 6  o 46.31975 12.40830  27.88544       11.72933  27.88544       11.72933  ?              ?         46.31975 12.40830  ?        ?         ?              ?        
1 1 1 7  35 7  o 44.36729 11.70177  24.91272       10.53378  24.91272       10.53378  ?              ?         44.36729 11.70177  ?        ?         ?              ?        
1 1 1 7  35 8  o 29.41278 12.28166  7.044063       12.05246  7.044063       12.05246  ?              ?         29.41278 12.28166  ?        ?         ?              ?        
1 1 1 8  0  0  o 348.8255 5.231680  1218.041       36.48049  1218.041       36.48049  1218.041       36.48049  348.8255 5.231680  348.8255 5.231680  0.000000       0.000000 
1 1 1 8  0  1  o 49.90964 2.079533  25.04197       2.067982  25.04197       2.067982  25.04197       2.067982  49.90964 2.079533  49.90964 2.079533  0.000000       0.000000 
1 1 1 8  0  2  o 314.2236 3.348032  987.9783       21.03525  987.9783       21.03525  987.9783       21.03525  314.2236 3.348032  314.2236 3.348032  0.000000       0.000000 
1 1 1 8  0  3  o 251.2027 2.792046  631.3806       14.02350  631.3806       14.02350  631.3806       14.02350  251.2027 2.792046  251.2027 2.792046  0.000000       0.000000 
1 1 1 8  0  4  o 161.9156 1.996302  262.3105       6.462442  262.3105       6.462442  262.3105       6.462442  161.9156 1.996302  161.9156 1.996302  0.000000       0.000000 
1 1 1 8  0  5  o 239.0238 2.684164  571.6354       12.82795  571.6354       12.82795  571.6354       12.82795  239.0238 2.684164  239.0238 2.684164  0.000000       0.000000 
1 1 1 8  0  6  o 114.2541 1.726023  130.6383       3.942090  130.6383       3.942090  130.6383       3.942090  114.2541 1.726023  114.2541 1.726023  0.000000       0.000000 
1 1 1 8  0  7  o 87.38036 1.758080  76.45070       3.069660  76.45070       3.069660  76.45070       3.069660  87.38036 1.758080  87.38036 1.758080  0.000000       0.000000 
1 1 1 8  0  8  o 415.9377 4.328119  1731.127       35.99580  1731.127       35.99580  1731.127       35.99580  415.9377 4.328119  415.9377 4.328119  0.000000       0.000000 
1 1 1 8  0  9  o 162.6796 2.126100  264.7986       6.914814  264.7986       6.914814  264.7986       6.914814  162.6796 2.126100  162.6796 2.126100  0.000000       0.000000 
1 1 1 8  0  10 o 187.7458 2.789498  352.7524       10.46916  352.7524       10.46916  352.7524       10.46916  187.7458 2.789498  187.7458 2.789498  0.000000       0.000000 
1 1 1 8  0  11 o 289.9112 3.249846  840.8931       18.83802  840.8931       18.83802  840.8931       18.83802  289.9112 3.249846  289.9112 3.249846  0.000000       0.000000 
1 1 1 8  0  12 o 39.20446 3.172436  15.67142       2.455728  15.67142       2.455728  15.67142       2.455728  39.20446 3.172436  39.20446 3.172436  0.000000       0.000000 
1 1 1 8  0  13 o 40.70936 3.461114  16.93160       2.778851  16.93160       2.778851  16.93160       2.778851  40.70936 3.461114  40.70936 3.461114  0.000000       0.000000 
1 1 1 8  0  14 o 535.1120 5.339141  2865.350       57.12799  2865.350       57.12799  2865.350       57.12799  535.1120 5.339141  535.1120 5.339141  0.000000       0.000000 
1 1 1 8  0  15 o 59.03090 2.638750  35.05875       3.101973  35.05875       3.101973  35.05875       3.101973  59.03090 2.638750  59.03090 2.638750  0.000000       0.000000 
1 1 1 8  0  16 o 317.6822 3.510038  1009.821       22.29543  1009.821       22.29543  1009.821       22.29543  317.6822 3.510038  317.6822 3.510038  0.000000       0.000000 
1 1 1 8  0  17 o 364.0653 4.337007  1326.481       31.56903  1326.481       31.56903  1326.481       31.56903  364.0653 4.337007  364.0653 4.337007  0.000000       0.000000 
1 1 1 8  0  18 o 14.32455 7.966066  2.843475       3.328158  2.843475       3.328158  2.843475       3.328158  14.32455 7.966066  14.32455 7.966066  0.000000       0.000000 
1 1 1 8  0  19 o 353.7084 4.185267  1252.292       29.59799  1252.292       29.59799  1252.292       29.59799  353.7084 4.185267  353.7084 4.185267  0.000000       0.000000 
1 1 1 8  0  20 o 295.5667 3.674523  874.4331       21.71381  874.4331       21.71381  874.4331       21.71381  295.5667 3.674523  295.5667 3.674523  0.000000       0.000000 
1 1 1 8  0  21 f 96.60075 2.747747  93.57616       5.299203  93.57616       5.299203  93.57616       5.299203  96.60075 2.747747  96.60075 2.747747  0.000000       0.000000 
1 1 1 8  0  22 o 47.82993 5.423022  23.78179       5.073017  23.78179       5.073017  23.78179       5.073017  47.82993 5.423022  47.82993 5.423022  0.000000       0.000000 
1 1 1 8  0  23 o 124.4904 2.975689  155.3248       7.399497  155.3248       7.399497  155.3248       7.399497  124.4904 2.975689  124.4904 2.975689  0.000000       0.000000 
1 1 1 8  0  24 o 160.0742 2.858322  256.6236       9.144357  256.6236       9.144357  256.6236       9.144357  160.0742 2.858322  160.0742 2.858322  0.000000       0.000000 
1 1 1 8  0  25 o 53.70598 5.551264  29.82417       5.848510  29.82417       5.848510  29.82417       5.848510  53.70598 5.551264  53.70598 5.551264  0.000000       0.000000 
1 1 1 8  0  26 o 96.09749 3.982478  92.92992       7.625682  92.92992       7.625682  92.92992       7.625682  96.09749 3.982478  96.09749 3.982478  0.000000       0.000000 
1 1 1 8  0  27 o 111.1023 3.966375  124.0789       8.788922  124.0789       8.788922  124.0789       8.788922  111.1023 3.966375  111.1023 3.966375  0.000000       0.000000 
1 1 1 8  0  28 o 120.0904 4.086714  144.9526       9.790600  144.9526       9.790600  144.9526       9.790600  120.0904 4.086714  120.0904 4.086714  0.000000       0.000000 
1 1 1 8  0  29 o 301.2632 4.098869  909.6534       24.68653  909.6534       24.68653  909.6534       24.68653  301.2632 4.098869  301.2632 4.098869  0.000000       0.000000 
1 1 1 8  0  30 o 97.03200 5.277699  95.28872       10.17835  95.28872       10.17835  95.28872       10.17835  97.03200 5.277699  97.03200 5.277699  0.000000       0.000000 
1 1 1 8  0  31 o 177.5182 4.155158  316.4012       14.73437  316.4012       14.73437  316.4012       14.73437  177.5182 4.155158  177.5182 4.155158  0.000000       0.000000 
1 1 1 8  0  32 o 141.1518 5.027245  200.8204       14.15275  200.8204       14.15275  200.8204       14.15275  141.1518 5.027245  141.1518 5.027245  0.000000       0.000000 
1 1 1 8  0  33 o 74.28528 11.03594  58.77591       15.70374  58.77591       15.70374  58.77591       15.70374  74.28528 11.03594  74.28528 11.03594  0.000000       0.000000 
1 1 1 8  0  34 o 16.70367 11.96831  -20.00126      16.70542  -20.00126      16.70542  -20.00126      16.70542  16.70367 11.96831  16.70367 11.96831  0.000000       0.000000 
1 1 1 8  0  35 o 36.17216 19.39397  21.68149       19.03189  21.68149       19.03189  21.68149       19.03189  36.17216 19.39397  36.17216 19.39397  0.000000       0.000000 
1 1 1 8  0  36 o 25.84130 16.95506  2.035670       21.13219  2.035670       21.13219  2.035670       21.13219  25.84130 16.95506  25.84130 16.95506  0.000000       0.000000 
1 1 1 8  0  37 f 22.48410 15.54941  -9.370542      22.26311  -9.370542      22.26311  -9.370542      22.26311  22.48410 15.54941  22.48410 15.54941  0.000000       0.000000 
1 1 1 8  0  38 o 96.82864 13.53981  104.6269       25.59127  104.6269       25.59127  104.6269       25.59127  96.82864 13.53981  96.82864 13.53981  0.000000       0.000000 
1 1 1 8  1  0  o 26.73983 3.412692  7.496434       1.777172  7.496434       1.777172  7.496434       1.777172  26.73983 3.412692  26.73983 3.412692  0.000000       0.000000 
1 1 1 8  1  1  o 143.6404 0.9543998 206.3458       1.938733  205.3441       3.877466  207.3475       3.877466  143.2917 1.352998  143.9890 1.346445  -0.6973572     1.908800 
1 1 1 8  1  2  o 150.0512 1.003667  227.2680       2.100294  270.6794       4.200588  183.8565       4.200588  164.5167 1.276645  135.5856 1.549054  28.93111       2.007334 
1 1 1 8  1  3  o 556.1205 2.775948  3095.478       21.82690  3173.318       43.65380  3017.638       43.65380  563.1190 3.876072  549.1221 3.974873  13.99695       5.551896 
1 1 1 8  1  4  o 269.8577 1.477993  728.5595       5.638482  705.7311       11.27696  751.3881       11.27696  265.6280 2.122699  274.0875 2.057183  -8.459503      2.955986 
1 1 1 8  1  5  o 125.0608 0.8681645 156.4557       1.534830  151.2858       3.069660  161.6257       3.069660  122.9938 1.247892  127.1278 1.207313  -4.133965      1.736329 
1 1 1 8  1  6  o 51.55394 1.246919  29.33949       0.7754931 46.46496       1.550986  12.21402       1.550986  68.16322 1.137700  34.94466 2.219204  33.21856       2.493838 
1 1 1 8  1  7  o 207.4304 1.228542  430.4148       3.602812  417.9908       7.205624  442.8389       7.205624  204.4357 1.762321  210.4252 1.712158  -5.989502      2.457083 
1 1 1 8  1  8  o 292.2098 1.564214  854.1411       6.462442  876.2426       12.92488  832.0396       12.92488  295.9916 2.183320  288.4280 2.240574  7.563599       3.128428 
1 1 1 8  1  9  o 406.0100 2.088093  1648.989       11.98783  1617.129       23.97566  1680.849       23.97566  402.0865 2.981406  409.9335 2.924335  -7.847046      4.176185 
1 1 1 8  1  10 o 120.8489 1.165779  147.1013       1.971045  171.8363       3.942090  122.3664       3.942090  131.0827 1.503665  110.6150 1.781897  20.46771       2.331558 
1 1 1 8  1  11 o 228.9266 1.358076  524.2980       4.394461  543.9761       8.788922  504.6198       8.788922  233.2245 1.884219  224.6287 1.956322  8.595810       2.716152 
1 1 1 8  1  12 o 156.9600 1.056536  246.5583       2.342635  259.9841       4.685271  233.1326       4.685271  161.2368 1.452916  152.6832 1.534311  8.553589       2.113072 
1 1 1 8  1  13 o 131.8274 1.111381  174.0174       2.067982  161.5611       4.135963  186.4738       4.135963  127.1029 1.627014  136.5518 1.514430  -9.448990      2.222762 
1 1 1 8  1  14 f 465.7285 2.394259  2169.781       15.76836  2200.397       31.53672  2139.166       31.53672  469.0153 3.362014  462.4416 3.409806  6.573730       4.788519 
1 1 1 8  1  15 o 52.40965 1.576812  29.40412       1.050147  43.97693       2.100294  14.83131       2.100294  66.31244 1.583635  38.50686 2.727169  27.80558       3.153625 
1 1 1 8  1  16 o 93.42604 1.398121  87.46916       1.841796  95.22410       3.683592  79.71423       3.683592  97.57635 1.887544  89.27573 2.063042  8.300613       2.796241 
1 1 1 8  1  17 o 295.1265 1.920574  871.4280       8.013429  896.5993       16.02686  846.2568       16.02686  299.3910 2.676576  290.8621 2.755062  8.528931       3.841149 
1 1 1 8  1  18 o 191.7127 1.324091  367.8261       3.586656  349.7474       7.173312  385.9048       7.173312  186.9977 1.918022  196.4277 1.825942  -9.430084      2.648183 
1 1 1 8  1  19 o 46.69866 2.373343  22.27927       1.518674  28.59631       3.037348  15.96223       3.037348  53.46228 2.840646  39.93504 3.802860  13.52724       4.746685 
1 1 1 8  1  20 o 162.9381 1.409722  265.6226       3.247378  257.8838       6.494755  273.3613       6.494755  160.5634 2.022490  165.3129 1.964383  -4.749512      2.819444 
1 1 1 8  1  21 o 171.0904 1.362435  292.8617       3.295846  285.9954       6.591691  299.7281       6.591691  169.0838 1.949238  173.0971 1.904045  -4.013290      2.724870 
1 1 1 8  1  22 o 144.1855 1.386567  207.9776       2.827319  208.8015       5.654637  207.1536       5.654637  144.4712 1.957012  143.8997 1.964784  0.5714569      2.773134 
1 1 1 8  1  23 o 117.2921 1.541598  137.8116       2.552665  147.2144       5.105330  128.4087       5.105330  121.3004 2.104416  113.2838 2.253337  8.016632       3.083196 
1 1 1 8  1  24 o 95.53624 1.805934  92.17059       2.407260  109.4738       4.814519  74.86740       4.814519  104.5921 2.301570  86.48042 2.783590  18.11165       3.611869 
1 1 1 8  1  25 o 170.8369 1.526641  292.3124       3.683592  309.4541       7.367185  275.1708       7.367185  175.8538 2.094690  165.8199 2.221442  10.03392       3.053282 
1 1 1 8  1  26 o 97.95679 1.986543  96.19346       2.746538  89.21402       5.493076  103.1729       5.493076  94.39427 2.909645  101.5193 2.705435  -7.125023      3.973086 
1 1 1 8  1  27 o 218.4019 1.689798  477.5261       5.218422  487.2036       10.43684  467.8485       10.43684  220.6174 2.365372  216.1864 2.413853  4.431030       3.379596 
1 1 1 8  1  28 o 119.5402 2.127717  143.8539       3.570500  163.9199       7.140999  123.7881       7.140999  127.9332 2.790910  111.1473 3.212404  16.78588       4.255434 
1 1 1 8  1  29 o 102.8303 2.689082  106.6465       3.877466  90.73270       7.754931  122.5602       7.754931  95.09245 4.077575  110.5682 3.506855  -15.47575      5.378164 
1 1 1 8  1  30 o 99.51289 2.791066  99.42469       3.925934  103.0760       7.851868  95.77341       7.851868  101.3475 3.873737  97.67832 4.019248  3.669151       5.582131 
1 1 1 8  1  31 o 67.51442 4.456110  46.23878       4.232900  51.57030       8.465800  40.90726       8.465800  71.46284 5.923218  63.56599 6.659065  7.896858       8.912220 
1 1 1 8  1  32 o 114.9129 3.131277  133.1748       5.073017  145.1465       10.14603  121.2031       10.14603  120.1220 4.223223  109.7039 4.624281  10.41805       6.262555 
1 1 1 8  1  33 o 64.52855 5.833218  42.89447       5.299203  38.32228       10.59841  47.46664       10.59841  60.98579 8.689241  68.07130 7.784782  -7.085510      11.66644 
1 1 1 8  1  34 o 30.62149 12.36987  5.622325       11.72933  5.622325       11.72933  ?              ?         30.62149 12.36987  ?        ?         ?              ?        
1 1 1 8  1  35 o 43.43663 13.50147  21.35837       12.95720  21.35837       12.95720  ?              ?         43.43663 13.50147  ?        ?         ?              ?        
1 1 1 8  1  36 o 45.81835 14.82717  24.49266       15.47755  24.49266       15.47755  ?              ?         45.81835 14.82717  ?        ?         ?              ?        
1 1 1 8  1  37 o 38.08144 15.20829  13.50651       17.44860  13.50651       17.44860  ?              ?         38.08144 15.20829  ?        ?         ?              ?        
1 1 1 8  1  38 o 51.88081 16.91489  35.80193       20.13051  35.80193       20.13051  ?              ?         51.88081 16.91489  ?        ?         ?              ?        
1 1 1 8  1  39 f 26.41397 12.79287  -22.71549      21.00294  -22.71549      21.00294  ?              ?         26.41397 12.79287  ?        ?         ?              ?        
1 1 1 8  2  0  o 108.9554 1.735883  118.8120       3.780529  118.8120       3.780529  118.8120       3.780529  108.9554 1.735883  108.9554 1.735883  0.000000       0.000000 
1 1 1 8  2  1  o 229.1382 1.308022  525.6067       4.232900  494.0215       8.465800  557.1918       8.465800  222.2461 1.904601  236.0304 1.793371  -13.78433      2.616043 
1 1 1 8  2  2  o 65.68011 0.8904040 43.24990       0.8239614 38.93621       1.647923  47.56358       1.647923  62.39626 1.320530  68.96397 1.194771  -6.567711      1.780808 
1 1 1 8  2  3  o 134.0509 0.9338948 180.3506       1.761016  158.9115       3.522031  201.7898       3.522031  126.0543 1.397029  142.0476 1.239736  -15.99329      1.867790 
1 1 1 8  2  4  o 234.3474 1.311394  549.2914       4.345993  555.2854       8.691985  543.2975       8.691985  235.6263 1.844443  233.0686 1.864684  2.557693       2.622788 
1 1 1 8  2  5  o 191.4519 1.133896  366.6144       3.069660  359.7319       6.139321  373.4969       6.139321  189.6545 1.618554  193.2494 1.588445  -3.594910      2.267791 
1 1 1 8  2  6  o 181.4871 1.117508  330.0693       2.859631  300.6328       5.719262  359.5057       5.719262  173.3773 1.649369  189.5968 1.508269  -16.21956      2.235016 
1 1 1 8  2  7  o 182.8211 1.110152  335.0938       2.859631  368.3593       5.719262  301.8284       5.719262  191.9190 1.490020  173.7233 1.646083  18.19563       2.220304 
1 1 1 8  2  8  o 159.7540 1.016348  255.3796       2.294167  242.9879       4.588334  267.7713       4.588334  155.8756 1.471794  163.6323 1.402026  -7.756760      2.032696 
1 1 1 8  2  9  o 477.9878 2.397054  2286.848       16.18842  2400.797       32.37684  2172.900       32.37684  489.9074 3.304383  466.0681 3.473402  23.83929       4.794107 
1 1 1 8  2  10 f 283.5918 1.741631  804.7841       6.979438  767.8028       13.95888  841.7656       13.95888  277.0717 2.519001  290.1120 2.405774  -13.04031      3.483262 
1 1 1 8  2  11 o 104.8842 1.017153  110.3139       1.502518  121.8494       3.005036  98.77844       3.005036  110.3834 1.361181  99.38509 1.511814  10.99828       2.034305 
1 1 1 8  2  12 o 404.8406 2.062800  1639.247       11.81011  1633.286       23.62023  1645.209       23.62023  404.1044 2.922541  405.5769 2.911929  -1.472565      4.125600 
1 1 1 8  2  13 o 375.6053 1.958767  1411.058       10.40453  1401.962       20.80906  1420.154       20.80906  374.3944 2.779030  376.8161 2.761170  -2.421661      3.917533 
1 1 1 8  2  14 o 409.4459 2.073851  1677.262       12.00399  1624.141       24.00798  1730.384       24.00798  402.9589 2.978961  415.9329 2.886040  -12.97394      4.147702 
1 1 1 8  2  15 o 526.4065 2.606727  2772.501       19.40348  2822.052       38.80697  2722.950       38.80697  531.1130 3.653363  521.7000 3.719280  9.413025       5.213454 
1 1 1 8  2  16 o 207.9232 1.676013  432.4506       4.927613  440.6740       9.855226  424.2270       9.855226  209.9008 2.347592  205.9457 2.392676  3.955048       3.352027 
1 1 1 8  2  17 o 150.8893 1.408767  227.7688       3.005036  220.5632       6.010072  234.9744       6.010072  148.5016 2.023571  153.2771 1.960526  -4.775436      2.817535 
1 1 1 8  2  18 o 311.4583 2.002957  970.5620       8.821234  952.4025       17.64247  988.7214       17.64247  308.5430 2.858997  314.3735 2.805973  -5.830475      4.005914 
1 1 1 8  2  19 o 154.2326 1.266660  237.9310       2.762694  240.4675       5.525389  235.3945       5.525389  155.0549 1.781752  153.4103 1.800853  1.644592       2.533321 
1 1 1 8  2  20 o 143.8074 1.281594  207.1375       2.601133  222.3727       5.202266  191.9022       5.202266  149.1045 1.744504  138.5103 1.877935  10.59418       2.563188 
1 1 1 8  2  21 o 540.3397 3.044531  2924.869       23.26479  2912.235       46.52959  2937.503       46.52959  539.1706 4.314923  541.5088 4.296291  -2.338196      6.089063 
1 1 1 8  2  22 o 76.51810 1.824063  58.64667       1.971045  55.02770       3.942090  62.26563       3.942090  74.15331 2.658067  78.88287 2.498698  -4.729561      3.648125 
1 1 1 8  2  23 o 182.0763 1.455669  331.6849       3.748217  329.6169       7.496434  333.7529       7.496434  181.5084 2.065037  182.6442 2.052196  -1.135773      2.911338 
1 1 1 8  2  24 o 77.11960 2.065327  59.66451       2.245699  65.01217       4.491398  54.31683       4.491398  80.58672 2.786686  73.65247 3.049048  6.934258       4.130655 
1 1 1 8  2  25 o 134.8267 1.638182  182.1440       3.118129  169.7361       6.236257  194.5518       6.236257  130.2252 2.394412  139.4281 2.236371  -9.202866      3.276364 
1 1 1 8  2  26 o 138.4079 1.675551  191.7245       3.279690  191.2883       6.559380  192.1607       6.559380  138.2503 2.372283  138.5655 2.366888  -0.3151703     3.351102 
1 1 1 8  2  27 o 103.4633 2.105416  107.4704       3.069660  117.9073       6.139321  97.03357       6.139321  108.5070 2.828997  98.41954 3.118954  10.08749       4.210831 
1 1 1 8  2  28 o 103.8164 2.500611  109.0699       3.618968  87.98615       7.237936  130.1536       7.237936  93.66207 3.863856  113.9707 3.175349  -20.30866      5.001222 
1 1 1 8  2  29 o 67.63431 3.416713  46.30340       3.231221  54.25220       6.462442  38.35460       6.462442  73.51061 4.395585  61.75800 5.232069  11.75261       6.833427 
1 1 1 8  2  30 o 139.3038 2.127416  194.6811       4.184432  182.0147       8.368864  207.3475       8.368864  134.7575 3.105157  143.8502 2.908882  -9.092651      4.254832 
1 1 1 8  2  31 o 49.67056 6.649507  25.99518       4.539866  31.50441       9.079732  20.48594       9.079732  55.60732 8.164152  43.73379 10.49811  11.87353       13.29901 
1 1 1 8  2  32 o 132.9208 2.657179  177.5879       4.992237  170.8993       9.984474  184.2766       9.984474  130.4047 3.828264  135.4368 3.686028  -5.032043      5.314358 
1 1 1 8  2  33 o 124.2793 3.234932  156.0357       5.670794  168.9283       11.34159  143.1431       11.34159  129.4662 4.380134  119.0923 4.761678  10.37388       6.469865 
1 1 1 8  2  34 o 25.52972 11.36510  -3.101973      11.76165  -3.101973      11.76165  ?              ?         25.52972 11.36510  ?        ?         ?              ?        
1 1 1 8  2  35 o 65.98579 10.03853  46.30340       13.24801  46.30340       13.24801  ?              ?         65.98579 10.03853  ?        ?         ?              ?        
1 1 1 8  2  36 o 30.29770 13.23394  0.6139321      15.15443  0.6139321      15.15443  ?              ?         30.29770 13.23394  ?        ?         ?              ?        
1 1 1 8  2  37 o 45.50232 15.31918  25.07428       16.51154  25.07428       16.51154  ?              ?         45.50232 15.31918  ?        ?         ?              ?        
1 1 1 8  2  38 o 89.96079 11.63747  91.76669       20.93831  91.76669       20.93831  ?              ?         89.96079 11.63747  ?        ?         ?              ?        
1 1 1 8  2  39 o 59.88951 16.76808  49.72849       20.87369  49.72849       20.87369  ?              ?         59.88951 16.76808  ?        ?         ?              ?        
1 1 1 8  3  0  o 316.2928 3.397672  1001.032       21.48762  1001.032       21.48762  1001.032       21.48762  316.2928 3.397672  316.2928 3.397672  0.000000       0.000000 
1 1 1 8  3  1  o 149.0394 1.010167  223.0350       2.116450  194.9719       4.232900  251.0982       4.232900  139.6248 1.515813  158.4541 1.335687  -18.82935      2.020334 
1 1 1 8  3  2  o 49.29914 1.102546  25.20353       0.7270248 15.86530       1.454050  34.54176       1.454050  39.82816 1.825404  58.77013 1.237065  -18.94197      2.205092 
1 1 1 8  3  3  o 233.4901 1.336560  545.4948       4.410617  523.1993       8.821234  567.7902       8.821234  228.7157 1.928428  238.2645 1.851143  -9.548798      2.673119 
1 1 1 8  3  4  o 192.0286 1.130722  368.8763       3.069660  379.9270       6.139321  357.8255       6.139321  194.9060 1.574944  189.1512 1.622861  5.754776       2.261444 
1 1 1 8  3  5  f 147.6481 1.006468  218.1074       2.100294  226.8640       4.200588  209.3508       4.200588  150.6134 1.394493  144.6827 1.451655  5.930725       2.012937 
1 1 1 8  3  6  o 183.0726 1.129477  335.1907       2.924255  334.8192       5.848510  335.5623       5.848510  182.9711 1.598206  183.1741 1.596435  -0.2029572     2.258953 
1 1 1 8  3  7  o 263.0414 1.467593  693.2585       5.444608  752.0991       10.88922  634.4180       10.88922  274.2261 1.985445  251.8567 2.161788  22.36934       2.935186 
1 1 1 8  3  8  o 225.5697 1.317857  509.1436       4.200588  532.8607       8.401175  485.4264       8.401175  230.8269 1.819800  220.3125 1.906649  10.51433       2.635714 
1 1 1 8  3  9  o 406.2432 2.419413  1651.283       13.89425  1705.536       27.78850  1597.031       27.78850  412.9205 3.364873  399.5659 3.477337  13.35461       4.838827 
1 1 1 8  3  10 o 449.2132 2.382855  2019.837       15.12212  2126.208       30.24423  1913.465       30.24423  461.0530 3.279909  437.3734 3.457484  23.67960       4.765711 
1 1 1 8  3  11 o 388.2845 2.021861  1508.173       11.09925  1549.597       22.19849  1466.748       22.19849  393.6188 2.819795  382.9503 2.898351  10.66855       4.043722 
1 1 1 8  3  12 o 756.8383 3.683965  5732.251       39.42090  5879.079       78.84180  5585.425       78.84180  766.5383 5.142718  747.1383 5.276252  19.39996       7.367930 
1 1 1 8  3  13 o 502.9729 2.537475  2530.870       18.04637  2477.894       36.09274  2583.846       36.09274  497.7066 3.625905  508.2392 3.550764  -10.53253      5.074949 
1 1 1 8  3  14 o 214.7070 1.314906  461.1922       3.990559  478.2207       7.981117  444.1637       7.981117  218.6725 1.824902  210.7414 1.893581  7.931061       2.629813 
1 1 1 8  3  15 o 218.3420 1.308292  476.8475       4.039027  466.2652       8.078053  487.4297       8.078053  215.9187 1.870624  220.7653 1.829557  -4.846649      2.616584 
1 1 1 8  3  16 o 255.1301 1.867327  651.1073       6.737096  659.0722       13.47419  643.1423       13.47419  256.6910 2.624593  253.5691 2.656907  3.121902       3.734655 
1 1 1 8  3  17 o 218.4419 1.553269  477.2676       4.798364  479.7718       9.596727  474.7634       9.596727  219.0151 2.190883  217.8687 2.202411  1.146378       3.106538 
1 1 1 8  3  18 o 198.9615 1.605904  396.6163       4.507554  428.5892       9.015107  364.6433       9.015107  206.9964 2.177600  190.9265 2.360884  16.06990       3.211809 
1 1 1 8  3  19 o 296.2059 2.087382  878.1005       8.740453  907.0038       17.48091  849.1973       17.48091  301.0848 2.902987  291.3270 3.000221  9.757813       4.174764 
1 1 1 8  3  20 o 243.9459 1.597053  595.3687       5.509233  604.3030       11.01847  586.4344       11.01847  245.7771 2.241556  242.1147 2.275464  3.662415       3.194106 
1 1 1 8  3  21 f 340.4571 2.118059  1160.396       10.19450  1195.487       20.38901  1125.305       20.38901  345.6106 2.949708  335.3036 3.040380  10.30704       4.236117 
1 1 1 8  3  22 o 256.7169 1.744459  659.4761       6.333194  663.8868       12.66639  655.0656       12.66639  257.5759 2.458768  255.8578 2.475279  1.718109       3.488918 
1 1 1 8  3  23 f 198.3436 1.538106  393.6597       4.313681  401.8993       8.627361  385.4201       8.627361  200.4207 2.152313  196.2665 2.197869  4.154221       3.076212 
1 1 1 8  3  24 o 162.3396 1.480474  264.0231       3.392782  245.7344       6.785565  282.3118       6.785565  156.7068 2.165051  167.9725 2.019844  -11.26570      2.960949 
1 1 1 8  3  25 o 106.5082 1.728738  113.6259       2.601133  119.6844       5.202266  107.5674       5.202266  109.3524 2.378671  103.6640 2.509196  5.688339       3.457476 
1 1 1 8  3  26 o 79.15292 2.378335  63.46119       2.617289  50.11625       5.234579  76.80613       5.234579  70.72308 3.700757  87.58277 2.988361  -16.85969      4.756670 
1 1 1 8  3  27 o 21.78169 5.347747  1.001678       2.601133  9.176668       5.202266  -7.173312      5.202266  29.70254 8.388845  13.86084 6.634824  15.84170       10.69549 
1 1 1 8  3  28 o 126.9906 2.024327  161.5449       3.635124  158.7822       7.270248  164.3076       7.270248  125.9028 2.887246  128.0783 2.838204  -2.175514      4.048653 
1 1 1 8  3  29 o 41.66686 5.849732  18.06253       3.376626  21.32606       6.753253  14.79899       6.753253  45.92310 7.352784  37.41063 9.100222  8.512474       11.69946 
1 1 1 8  3  30 o 157.3813 1.967305  248.1740       4.378305  251.7445       8.756610  244.6035       8.756610  158.5156 2.762065  156.2469 2.802170  2.268692       3.934611 
1 1 1 8  3  31 o 141.1575 2.445430  200.4488       4.862988  180.2699       9.725976  220.6278       9.725976  134.0099 3.628829  148.3052 3.279041  -14.29536      4.890860 
1 1 1 8  3  32 o 147.3230 2.551294  218.0428       5.315359  220.0139       10.63072  216.0718       10.63072  147.9920 3.591654  146.6541 3.624420  1.337906       5.102587 
1 1 1 8  3  33 o 31.48178 8.039636  5.622325       5.331515  -5.977760      10.66303  17.22241       10.66303  22.95991 10.46156  40.00366 12.21060  -17.04375      16.07927 
1 1 1 8  3  34 o 39.88182 12.78994  17.22241       11.53546  17.22241       11.53546  ?              ?         39.88182 12.78994  ?        ?         ?              ?        
1 1 1 8  3  35 o 24.45693 11.32388  -8.691985      13.15107  -8.691985      13.15107  ?              ?         24.45693 11.32388  ?        ?         ?              ?        
1 1 1 8  3  36 o 101.8312 5.060479  107.4866       7.286404  105.2732       14.57281  109.7000       14.57281  100.7444 7.232565  102.9180 7.079817  -2.173584      10.12096 
1 1 1 8  3  37 o 95.71064 8.524480  97.32439       16.31767  97.32439       16.31767  ?              ?         95.71064 8.524480  ?        ?         ?              ?        
1 1 1 8  3  38 f 43.26867 16.64508  22.48930       20.35670  22.48930       20.35670  ?              ?         43.26867 16.64508  ?        ?         ?              ?        
1 1 1 8  3  39 o 62.55424 16.31119  53.21821       20.61519  53.21821       20.61519  ?              ?         62.55424 16.31119  ?        ?         ?              ?        
1 1 1 8  4  0  o 75.71632 1.687541  57.41880       2.552665  57.41880       2.552665  57.41880       2.552665  75.71632 1.687541  75.71632 1.687541  0.000000       0.000000 
1 1 1 8  4  1  o 240.5490 1.344327  578.8248       4.572178  593.1876       9.144357  564.4620       9.144357  243.5345 1.877425  237.5636 1.924612  5.970840       2.688653 
1 1 1 8  4  2  o 312.7168 1.698746  978.1877       7.512590  972.7916       15.02518  983.5837       15.02518  311.8540 2.409009  313.5796 2.395752  -1.725555      3.397492 
1 1 1 8  4  3  o 342.0112 1.801631  1172.045       8.691985  1075.835       17.38397  1268.254       17.38397  327.9459 2.650433  356.0764 2.441045  -28.13052      3.603261 
1 1 1 8  4  4  o 210.6891 1.236650  444.0506       3.683592  456.7008       7.367185  431.4004       7.367185  213.6912 1.723792  207.6870 1.773627  6.004227       2.473300 
1 1 1 8  4  5  o 549.0039 2.745389  3017.993       21.29375  2860.956       42.58750  3175.030       42.58750  534.7019 3.982359  563.3060 3.780139  -28.60406      5.490777 
1 1 1 8  4  6  o 147.7501 0.9897115 218.3175       2.067982  219.4646       4.135963  217.1704       4.135963  148.1382 1.395981  147.3619 1.403336  0.7763824      1.979423 
1 1 1 8  4  7  o 440.4131 2.275280  1941.932       14.15275  2056.608       28.30550  1827.256       28.30550  453.4323 3.121249  427.3940 3.311406  26.03830       4.550561 
1 1 1 8  4  8  o 839.5701 4.070036  7055.274       48.32292  7127.492       96.64584  6983.057       96.64584  843.8710 5.726340  835.2693 5.785310  8.601685       8.140072 
1 1 1 8  4  9  o 224.4886 1.319985  504.4906       4.184432  472.8569       8.368864  536.1243       8.368864  217.4429 1.924382  231.5343 1.807262  -14.09142      2.639970 
1 1 1 8  4  10 o 186.1611 1.197408  346.7262       3.150441  332.4927       6.300881  360.9597       6.300881  182.3382 1.727800  189.9841 1.658266  -7.645813      2.394815 
1 1 1 8  4  11 o 237.9346 1.330740  566.3846       4.475242  588.5347       8.950483  544.2347       8.950483  242.5892 1.844782  233.2799 1.918400  9.309296       2.661480 
1 1 1 8  4  12 o 223.8246 1.329633  501.6633       4.200588  465.5867       8.401175  537.7398       8.401175  215.7655 1.946830  231.8838 1.811506  -16.11826      2.659267 
1 1 1 8  4  13 o 622.9982 3.050071  3883.556       26.86761  3796.007       53.73521  3971.106       53.73521  615.9717 4.361825  630.0247 4.264532  -14.05298      6.100143 
1 1 1 8  4  14 o 667.2964 3.281941  4455.741       30.97126  4429.391       61.94251  4482.092       61.94251  665.3220 4.655078  669.2709 4.627612  -3.948853      6.563881 
1 1 1 8  4  15 o 246.1611 1.778192  606.2579       6.187789  586.2405       12.37558  626.2753       12.37558  242.0952 2.555932  250.2271 2.472870  -8.131836      3.556385 
1 1 1 8  4  16 o 150.5607 1.222079  226.7671       2.601133  233.9404       5.202266  219.5938       5.202266  152.9429 1.700722  148.1785 1.755406  4.764404       2.444158 
1 1 1 8  4  17 o 160.1803 1.413344  256.7690       3.198909  244.5388       6.397818  268.9992       6.397818  156.3627 2.045826  163.9980 1.950578  -7.635254      2.826687 
1 1 1 8  4  18 o 99.76539 1.489273  99.58625       2.100294  96.19346       4.200588  102.9790       4.200588  98.06501 2.141736  101.4658 2.069953  -3.400757      2.978547 
1 1 1 8  4  19 o 144.0870 1.395500  207.6706       2.843475  209.9971       5.686950  205.3441       5.686950  144.8944 1.962447  143.2797 1.984562  1.614639       2.791000 
1 1 1 8  4  20 o 128.4278 1.309177  165.1154       2.374948  174.4213       4.749896  155.8095       4.749896  132.0508 1.798510  124.8048 1.902930  7.246033       2.618355 
1 1 1 8  4  21 o 182.5331 1.414660  333.3490       3.651280  339.9245       7.302560  326.7734       7.302560  184.3342 1.980793  180.7319 2.020275  3.602371       2.829320 
1 1 1 8  4  22 o 215.9776 1.523882  466.8146       4.652959  480.7734       9.305918  452.8557       9.305918  219.2091 2.122612  212.7460 2.187096  6.463120       3.047764 
1 1 1 8  4  23 o 131.0908 1.586747  171.9979       2.940411  177.8141       5.880823  166.1817       5.880823  133.3091 2.205709  128.8724 2.281646  4.436783       3.173494 
1 1 1 8  4  24 o 164.8097 1.611581  272.2142       3.748217  292.6840       7.496434  251.7445       7.496434  171.0198 2.191686  158.5996 2.363321  12.42027       3.223162 
1 1 1 8  4  25 o 171.8616 1.609074  295.6567       3.909778  303.6056       7.819556  287.7080       7.819556  174.1742 2.244752  169.5491 2.305986  4.625107       3.218149 
1 1 1 8  4  26 o 142.0692 1.785253  202.0321       3.586656  204.5363       7.173312  199.5279       7.173312  142.9505 2.509019  141.1879 2.540343  1.762665       3.570506 
1 1 1 8  4  27 o 224.9152 1.809242  506.6717       5.751574  526.2367       11.50315  487.1066       11.50315  229.2646 2.508706  220.5657 2.607646  8.698853       3.618484 
1 1 1 8  4  28 f 61.59261 3.464773  38.50000       2.972723  46.10952       5.945447  30.89048       5.945447  67.76991 4.386495  55.41530 5.364446  12.35461       6.929546 
1 1 1 8  4  29 o 180.2298 1.984693  325.4486       5.056861  335.4331       10.11372  315.4641       10.11372  182.9997 2.763316  177.4599 2.849580  5.539856       3.969386 
1 1 1 8  4  30 o 69.13906 3.949516  48.58142       3.812841  57.38649       7.625682  39.77633       7.625682  75.50672 5.049672  62.77140 6.074169  12.73532       7.899033 
1 1 1 8  4  31 o 46.00454 6.300511  22.16618       4.006714  25.59127       8.013429  18.74108       8.013429  50.11201 7.995518  41.89707 9.739479  8.214935       12.60102 
1 1 1 8  4  32 o 106.8851 3.313350  115.1769       5.008393  114.9022       10.01679  115.4515       10.01679  106.7566 4.691413  107.0135 4.680149  -0.2569580     6.626700 
1 1 1 8  4  33 o 115.2904 3.440234  134.3380       5.606169  139.3303       11.21234  129.3458       11.21234  117.4554 4.773018  113.1253 4.955718  4.330154       6.880468 
1 1 1 8  4  34 o 69.67729 6.684142  52.32963       6.187789  37.61142       12.37558  67.04784       12.37558  58.71106 10.94696  80.64353 7.673014  -21.93247      13.36828 
1 1 1 8  4  35 o 136.1487 3.566241  188.3317       6.866345  186.6353       13.73269  190.0281       13.73269  135.5258 5.066451  136.7717 5.020295  -1.245987      7.132481 
1 1 1 8  4  36 o 34.22325 14.36085  6.430130       16.60848  6.430130       16.60848  ?              ?         34.22325 14.36085  ?        ?         ?              ?        
1 1 1 8  4  37 o 31.65414 13.99820  0.6139321      17.48091  0.6139321      17.48091  ?              ?         31.65414 13.99820  ?        ?         ?              ?        
1 1 1 8  4  38 o 47.37970 16.85972  29.33949       20.16282  29.33949       20.16282  ?              ?         47.37970 16.85972  ?        ?         ?              ?        
1 1 1 8  4  39 o 54.68537 17.38995  42.91062       21.35837  42.91062       21.35837  ?              ?         54.68537 17.38995  ?        ?         ?              ?        
1 1 1 8  5  0  o 28.62831 3.350830  8.530425       1.874108  8.530425       1.874108  8.530425       1.874108  28.62831 3.350830  28.62831 3.350830  0.000000       0.000000 
1 1 1 8  5  1  o 192.1819 1.165078  370.6373       3.150441  327.6136       6.300881  413.6609       6.300881  180.9884 1.740687  203.3754 1.549077  -22.38698      2.330157 
1 1 1 8  5  2  o 254.3134 1.415035  646.8744       5.089174  650.0894       10.17835  643.6593       10.17835  254.9455 1.996181  253.6813 2.006129  1.264236       2.830070 
1 1 1 8  5  3  o 447.9476 2.298583  2007.929       14.55665  1948.943       29.11330  2066.915       29.11330  441.3635 3.298110  454.5316 3.202561  -13.16806      4.597165 
1 1 1 8  5  4  o 78.03025 0.8788158 60.90853       0.9693664 62.97650       1.938733  58.84054       1.938733  79.35536 1.221551  76.70514 1.263757  2.650223       1.757632 
1 1 1 8  5  5  o 91.55609 0.9609151 85.30424       1.211708  63.07344       2.423416  107.5350       2.423416  79.41555 1.525782  103.6966 1.168512  -24.28107      1.921830 
1 1 1 8  5  6  o 52.13917 1.034641  27.27151       0.7593371 30.30886       1.518674  24.23416       1.518674  55.05190 1.379311  49.22643 1.542539  5.825466       2.069282 
1 1 1 8  5  7  o 410.9233 2.138215  1689.169       12.42405  1655.678       24.84809  1722.661       24.84809  406.8482 3.053730  414.9985 2.993757  -8.150330      4.276430 
1 1 1 8  5  8  o 78.72463 1.007876  62.24948       1.114771  54.05833       2.229543  70.44063       2.229543  73.52222 1.516237  83.92704 1.328263  -10.40482      2.015752 
1 1 1 8  5  9  o 726.1484 3.697408  5276.326       37.96685  5201.136       75.93370  5351.517       75.93370  720.9710 5.266072  731.3257 5.191511  -10.35474      7.394816 
1 1 1 8  5  10 o 129.5402 1.068168  167.9266       1.954889  176.6185       3.909778  159.2346       3.909778  132.8951 1.471001  126.1852 1.549222  6.709877       2.136336 
1 1 1 8  5  11 o 524.2714 2.646831  2751.934       19.59736  2585.139       39.19472  2918.730       39.19472  508.3640 3.854986  540.1787 3.627940  -31.81476      5.293663 
1 1 1 8  5  12 f 840.9832 4.433976  7079.138       52.73353  7027.195       105.4671  7131.080       105.4671  837.8950 6.293573  844.0714 6.247521  -6.176331      8.867952 
1 1 1 8  5  13 o 102.0313 0.9631490 104.1261       1.389425  106.7919       2.778851  101.4604       2.778851  103.3377 1.344549  100.7250 1.379425  2.612686       1.926298 
1 1 1 8  5  14 o 164.8571 1.094954  271.8103       2.552665  268.4499       5.105330  275.1708       5.105330  163.8379 1.558043  165.8763 1.538897  -2.038422      2.189909 
1 1 1 8  5  15 o 90.49557 1.304664  82.08918       1.664079  89.86027       3.328158  74.31809       3.328158  94.78920 1.755558  86.20194 1.930443  8.587257       2.609328 
1 1 1 8  5  16 o 256.3576 1.713506  657.9251       6.203945  618.7466       12.40789  697.1037       12.40789  248.7162 2.494387  263.9990 2.349988  -15.28278      3.427011 
1 1 1 8  5  17 o 162.7862 1.425625  266.0426       3.263534  233.5527       6.527067  298.5326       6.527067  152.8069 2.135725  172.7655 1.888996  -19.95866      2.851250 
1 1 1 8  5  18 o 157.5851 1.443755  249.3533       3.198909  280.2438       6.397818  218.4629       6.397818  167.3863 1.911094  147.7839 2.164586  19.60242       2.887510 
1 1 1 8  5  19 o 306.9255 2.032626  942.6926       8.821234  963.0655       17.64247  922.3198       17.64247  310.2444 2.843318  303.6067 2.905481  6.637726       4.065252 
1 1 1 8  5  20 o 213.1391 1.636191  454.7621       4.927613  476.5728       9.855226  432.9514       9.855226  218.2556 2.257725  208.0225 2.368788  10.23312       3.272382 
1 1 1 8  5  21 o 286.6249 1.821691  822.1519       7.383341  836.6277       14.76668  807.6761       14.76668  289.1501 2.553463  284.0996 2.598856  5.050446       3.643381 
1 1 1 8  5  22 o 115.9871 1.689268  134.8873       2.762694  122.9157       5.525389  146.8590       5.525389  110.8263 2.492815  121.1478 2.280432  -10.32156      3.378535 
1 1 1 8  5  23 o 236.7803 1.699070  561.2147       5.686950  580.4890       11.37390  541.9405       11.37390  240.8504 2.361197  232.7102 2.443790  8.140121       3.398141 
1 1 1 8  5  24 o 124.0492 1.589534  154.3554       2.778851  139.5241       5.557701  169.1868       5.557701  118.0712 2.353538  130.0272 2.137131  -11.95599      3.179067 
1 1 1 8  5  25 o 71.47568 2.544100  51.44104       2.552665  58.61435       5.105330  44.26773       5.105330  76.49368 3.337093  66.45766 3.841039  10.03602       5.088199 
1 1 1 8  5  26 o 282.6899 1.911568  800.0667       7.641840  808.2900       15.28368  791.8431       15.28368  284.1444 2.689420  281.2354 2.717239  2.908997       3.823136 
1 1 1 8  5  27 o 81.76372 2.697300  67.04784       3.118129  68.79270       6.236257  65.30298       6.236257  82.83073 3.764458  80.69671 3.864010  2.134026       5.394601 
1 1 1 8  5  28 o 61.02856 3.227669  37.46601       2.778851  34.44482       5.557701  40.48721       5.557701  58.55333 4.745846  63.50378 4.375882  -4.950459      6.455338 
1 1 1 8  5  29 o 109.2411 2.469411  119.7006       3.812841  124.3374       7.625682  115.0638       7.625682  111.3634 3.423783  107.1189 3.559449  4.244553       4.938822 
1 1 1 8  5  30 o 40.82794 6.999769  17.80403       4.022871  14.92824       8.045741  20.67982       8.045741  37.51293 10.37986  44.14295 9.393917  -6.630024      13.99954 
1 1 1 8  5  31 o 64.07685 4.808496  43.41146       4.071339  60.81159       8.142678  26.01133       8.142678  77.65440 5.242896  50.49930 8.062169  27.15509       9.616992 
1 1 1 8  5  32 o 90.52049 3.762128  82.84852       4.814519  85.27193       9.629039  80.42509       9.629039  91.85909 5.241201  89.18189 5.398540  2.677200       7.524256 
1 1 1 8  5  33 o 48.73934 7.204039  26.25367       5.444608  47.24046       10.88922  5.266891       10.88922  67.73919 8.037604  29.73949 11.95783  37.99970       14.40808 
1 1 1 8  5  34 o 67.51121 5.901281  47.56359       5.573857  39.84096       11.14771  55.28620       11.14771  61.79170 9.020398  73.23071 7.611365  -11.43901      11.80256 
1 1 1 8  5  35 o 111.9572 4.054093  128.0049       6.413974  133.6756       12.82795  122.3340       12.82795  114.4897 5.602227  109.4246 5.861547  5.065132       8.108187 
1 1 1 8  5  36 f 109.7130 5.148145  127.0355       7.787243  95.74109       15.57449  158.3298       15.57449  95.45113 8.158358  123.9750 6.281304  -28.52383      10.29629 
1 1 1 8  5  37 o 49.24753 14.97570  30.01805       16.05917  30.01805       16.05917  ?              ?         49.24753 14.97570  ?        ?         ?              ?        
1 1 1 8  5  38 o 61.35923 15.00679  47.62820       18.28871  47.62820       18.28871  ?              ?         61.35923 15.00679  ?        ?         ?              ?        
1 1 1 8  5  39 o 34.83031 15.37642  6.559380       20.97063  6.559380       20.97063  ?              ?         34.83031 15.37642  ?        ?         ?              ?        
1 1 1 8  6  0  o 90.69334 1.872247  82.36383       3.392782  82.36383       3.392782  82.36383       3.392782  90.69334 1.872247  90.69334 1.872247  0.000000       0.000000 
1 1 1 8  6  1  o 55.16972 1.049219  31.11666       0.7916492 22.03693       1.583298  40.19639       1.583298  46.94081 1.686484  63.39864 1.248685  -16.45782      2.098438 
1 1 1 8  6  2  o 111.3444 0.9242940 124.0627       1.454050  130.3152       2.908099  117.8103       2.908099  114.1521 1.273783  108.5367 1.339685  5.615387       1.848588 
1 1 1 8  6  3  o 232.8649 1.305321  542.4252       4.297524  527.8200       8.595049  557.0303       8.595049  229.7290 1.870693  236.0009 1.820978  -6.271942      2.610643 
1 1 1 8  6  4  o 658.9554 3.262206  4346.251       30.38964  4481.026       60.77928  4211.477       60.77928  669.1818 4.541313  648.7291 4.684488  20.45270       6.524412 
1 1 1 8  6  5  o 259.4753 1.462128  673.4835       5.363828  691.8691       10.72766  655.0978       10.72766  263.0181 2.039338  255.9324 2.095799  7.085709       2.924256 
1 1 1 8  6  6  o 380.1284 2.002994  1445.988       10.75997  1382.543       21.51993  1509.433       21.51993  371.7833 2.894150  388.4736 2.769806  -16.69037      4.005988 
1 1 1 8  6  7  o 755.5309 3.688141  5712.444       39.40474  5784.856       78.80949  5640.032       78.80949  760.3230 5.182632  750.7388 5.248796  9.584167       7.376282 
1 1 1 8  6  8  o 315.5964 2.152119  997.9305       9.580571  915.2758       19.16114  1080.585       19.16114  302.5014 3.167116  328.6914 2.914762  -26.18997      4.304237 
1 1 1 8  6  9  o 438.1269 2.344500  1921.591       14.50818  1809.839       29.01637  2033.343       29.01637  425.3736 3.410692  450.8802 3.217747  -25.50668      4.689000 
1 1 1 8  6  10 o 339.3394 1.915505  1154.354       9.160512  1043.394       18.32102  1265.314       18.32102  322.9900 2.836160  355.6888 2.575429  -32.69885      3.831010 
1 1 1 8  6  11 o 164.7487 1.146307  271.7780       2.665757  291.0038       5.331515  252.5523       5.331515  170.5836 1.562728  158.9139 1.677486  11.66975       2.292614 
1 1 1 8  6  12 o 121.8633 1.031790  148.5715       1.777172  154.3878       3.554343  142.7554       3.554343  124.2497 1.430323  119.4770 1.487460  4.772728       2.063580 
1 1 1 8  6  13 o 295.1905 1.603152  871.8481       6.688628  837.3710       13.37726  906.3252       13.37726  289.3507 2.311599  301.0303 2.221912  -11.67963      3.206304 
1 1 1 8  6  14 o 288.1790 1.527675  831.1348       6.220101  872.8499       12.44020  789.4197       12.44020  295.4167 2.105535  280.9413 2.214022  14.47543       3.055351 
1 1 1 8  6  15 o 189.1026 1.577505  357.7770       4.216744  345.0621       8.433488  370.4919       8.433488  185.7407 2.270232  192.4644 2.190921  -6.723770      3.155010 
1 1 1 8  6  16 o 110.7542 1.407194  124.7575       2.148762  156.6496       4.297524  92.86530       4.297524  125.1519 1.716923  96.35647 2.230013  28.79544       2.814389 
1 1 1 8  6  17 f 297.5634 2.062244  886.0333       8.675831  861.6376       17.35166  910.4290       17.35166  293.4642 2.956351  301.6627 2.876004  -8.198517      4.124488 
1 1 1 8  6  18 f 132.5912 1.449193  175.9884       2.714226  166.1494       5.428452  185.8275       5.428452  128.8810 2.105994  136.3015 1.991339  -7.420593      2.898386 
1 1 1 8  6  19 f 211.1679 1.771366  446.5225       5.283047  472.8246       10.56609  420.2204       10.56609  217.3957 2.430153  204.9401 2.577849  12.45557       3.542732 
1 1 1 8  6  20 o 86.73177 1.773072  75.49748       2.164918  83.78557       4.329836  67.20940       4.329836  91.50976 2.365779  81.95377 2.641634  9.555992       3.546144 
1 1 1 8  6  21 f 350.2139 2.255230  1228.220       11.16387  1273.747       22.32774  1182.692       22.32774  356.7139 3.129642  343.7139 3.248013  13.00003       4.510460 
1 1 1 8  6  22 o 298.4819 1.981150  892.4471       8.352708  942.9350       16.70542  841.9594       16.70542  306.9393 2.721289  290.0245 2.880001  16.91486       3.962300 
1 1 1 8  6  23 o 205.6358 1.600477  423.2415       4.652959  411.1083       9.305918  435.3748       9.305918  202.6856 2.295653  208.5860 2.230715  -5.900345      3.200955 
1 1 1 8  6  24 o 72.98972 2.170653  53.78368       2.213387  63.39656       4.426773  44.17080       4.426773  79.57481 2.781517  66.40462 3.333182  13.17019       4.341306 
1 1 1 8  6  25 o 122.0504 1.953204  149.9287       3.344314  128.1179       6.688628  171.7394       6.688628  113.1152 2.956556  130.9855 2.553195  -17.87027      3.906408 
1 1 1 8  6  26 o 64.96294 3.102642  42.40978       2.843475  45.81872       5.686950  39.00084       5.686950  67.58670 4.207152  62.33918 4.561296  5.247520       6.205285 
1 1 1 8  6  27 o 193.0358 1.658724  373.2707       4.523710  392.4641       9.047421  354.0772       9.047421  198.0073 2.284618  188.0643 2.405406  9.942947       3.317447 
1 1 1 8  6  28 o 63.88552 3.519728  41.13345       3.166597  36.80361       6.333194  45.46328       6.333194  60.49678 5.234324  67.27427 4.706996  -6.777489      7.039457 
1 1 1 8  6  29 o 95.75133 2.593070  92.05750       3.505875  97.97063       7.011751  86.14436       7.011751  98.83909 3.547054  92.66357 3.783445  6.175514       5.186140 
1 1 1 8  6  30 o 100.4098 2.992274  101.3150       4.249056  101.2665       8.498112  101.3634       8.498112  100.3857 4.232731  100.4339 4.230697  -0.4826355E-01 5.984548 
1 1 1 8  6  31 o 47.40738 6.706834  24.16954       4.394461  14.89593       8.788922  33.44314       8.788922  37.51099 11.00533  57.30377 7.668713  -19.79277      13.41367 
1 1 1 8  6  32 o 85.33054 4.040370  74.47965       4.798364  59.45447       9.596727  89.50484       9.596727  76.52644 6.270204  94.13464 5.097341  -17.60820      8.080739 
1 1 1 8  6  33 o 116.5279 3.052058  137.3754       5.008393  122.9480       10.01679  151.8028       10.01679  110.3374 4.539162  122.7185 4.081206  -12.38107      6.104116 
1 1 1 8  6  34 o 117.6671 3.728324  140.6228       6.203945  141.9799       12.40789  139.2656       12.40789  118.2438 5.246742  117.0904 5.298423  1.153351       7.456647 
1 1 1 8  6  35 o 92.24730 5.183793  88.29312       6.737096  96.83971       13.47419  79.74654       13.47419  96.87972 6.954083  87.61487 7.689445  9.264854       10.36759 
1 1 1 8  6  36 o 33.56267 13.67172  8.271927       14.47587  8.271927       14.47587  ?              ?         33.56267 13.67172  ?        ?         ?              ?        
1 1 1 8  6  37 o 52.71827 14.96314  34.70332       16.51154  34.70332       16.51154  ?              ?         52.71827 14.96314  ?        ?         ?              ?        
1 1 1 8  6  38 o 47.04041 16.32679  28.85481       18.80571  28.85481       18.80571  ?              ?         47.04041 16.32679  ?        ?         ?              ?        
1 1 1 8  6  39 o 26.16440 12.71166  -22.84473      21.03525  -22.84473      21.03525  ?              ?         26.16440 12.71166  ?        ?         ?              ?        
1 1 1 8  7  0  o 280.3041 3.021007  786.0915       16.93160  786.0915       16.93160  786.0915       16.93160  280.3041 3.021007  280.3041 3.021007  0.000000       0.000000 
1 1 1 8  7  1  o 385.5191 1.991374  1486.636       10.85690  1476.474       21.71381  1496.799       21.71381  384.2011 2.825839  386.8371 2.806583  -2.635986      3.982747 
1 1 1 8  7  2  o 471.7176 2.380640  2225.940       15.88145  2221.982       31.76291  2229.898       31.76291  471.2980 3.369726  472.1371 3.363738  -0.8391113     4.761280 
1 1 1 8  7  3  o 666.3032 3.280333  4442.719       30.90663  4522.870       61.81327  4362.569       61.81327  672.3177 4.597028  660.2886 4.680777  12.02917       6.560666 
1 1 1 8  7  4  o 584.5023 2.914535  3418.325       24.08876  3481.770       48.17751  3354.880       48.17751  589.9296 4.083327  579.0751 4.159867  10.85455       5.829070 
1 1 1 8  7  5  o 436.7946 2.231584  1908.747       13.78116  1857.015       27.56232  1960.479       27.56232  430.8729 3.198428  442.7164 3.112864  -11.84348      4.463168 
1 1 1 8  7  6  f 110.5507 0.9411362 122.2856       1.470206  127.9564       2.940411  116.6148       2.940411  113.1154 1.299739  107.9859 1.361480  5.129578       1.882272 
1 1 1 8  7  7  o 233.9193 1.348213  547.3043       4.459085  534.1855       8.918171  560.4230       8.918171  231.1151 1.929379  236.7234 1.883669  -5.608246      2.696426 
1 1 1 8  7  8  o 410.2037 2.276644  1683.660       13.19954  1749.706       26.39908  1617.614       26.39908  418.2541 3.155866  402.1533 3.282216  16.10083       4.553288 
1 1 1 8  7  9  o 363.6160 2.051834  1322.490       10.54994  1299.242       21.09988  1345.739       21.09988  360.4192 2.927130  366.8129 2.876109  -6.393707      4.103668 
1 1 1 8  7  10 o 500.6004 2.741365  2507.201       19.40348  2447.198       38.80697  2567.205       38.80697  494.6072 3.923008  506.5936 3.830187  -11.98636      5.482730 
1 1 1 8  7  11 o 339.9432 1.979485  1155.873       9.515947  1169.120       19.03189  1142.625       19.03189  341.8918 2.783322  337.9946 2.815414  3.897125       3.958969 
1 1 1 8  7  12 o 263.0378 1.880729  694.1957       6.963282  616.6786       13.92656  771.7126       13.92656  248.3028 2.804351  277.7727 2.506827  -29.46992      3.761458 
1 1 1 8  7  13 o 480.1857 3.115155  2307.754       21.14834  2243.211       42.29669  2372.298       42.29669  473.4651 4.466717  486.9064 4.343410  -13.44138      6.230311 
1 1 1 8  7  14 o 311.7577 2.118043  972.2584       9.338230  968.4617       18.67646  976.0550       18.67646  311.1488 3.001210  312.3666 2.989509  -1.217834      4.236087 
1 1 1 8  7  15 o 326.0123 2.856089  1063.557       13.16723  1077.063       26.33446  1050.050       26.33446  328.0837 4.013374  323.9408 4.064702  4.142944       5.712178 
1 1 1 8  7  16 f 403.3378 2.484117  1627.857       14.16891  1610.021       28.33781  1645.693       28.33781  401.1267 3.532277  405.5488 3.493761  -4.422150      4.968234 
1 1 1 8  7  17 o 90.56412 1.615007  82.05688       2.067982  80.03735       4.135963  84.07639       4.135963  89.44915 2.311908  91.67908 2.255675  -2.229935      3.230013 
1 1 1 8  7  18 o 343.0267 2.215047  1177.586       10.74381  1153.643       21.48762  1201.530       21.48762  339.5367 3.164256  346.5167 3.100517  -6.980042      4.430093 
1 1 1 8  7  19 o 448.3743 2.761917  2013.035       17.51322  2010.401       35.02644  2015.668       35.02644  448.0807 3.908497  448.6680 3.903381  -0.5873413     5.523833 
1 1 1 8  7  20 o 97.75136 1.928441  95.62799       2.665757  94.48091       5.331515  96.77508       5.331515  97.16462 2.743548  98.33810 2.710809  -1.173477      3.856882 
1 1 1 8  7  21 o 230.1926 1.743096  530.4858       5.670794  508.3681       11.34159  552.6035       11.34159  225.3884 2.516010  234.9967 2.413137  -9.608353      3.486192 
1 1 1 8  7  22 o 238.0982 1.972414  567.4994       6.640160  580.8766       13.28032  554.1222       13.28032  240.9074 2.756312  235.2890 2.822129  5.618378       3.944828 
1 1 1 8  7  23 o 127.8797 1.478528  163.9683       2.665757  178.7189       5.331515  149.2178       5.331515  133.6471 1.994625  122.1124 2.183037  11.53469       2.957056 
1 1 1 8  7  24 f 97.13697 1.972186  95.48259       2.665757  115.0638       5.331515  75.90139       5.331515  107.2161 2.486340  87.05780 3.062055  20.15834       3.944371 
1 1 1 8  7  25 o 57.86597 3.066696  34.49329       2.407260  45.62484       4.814519  23.36173       4.814519  67.48437 3.567137  48.24757 4.989391  19.23680       6.133391 
1 1 1 8  7  26 o 232.9858 1.770723  543.5723       5.832355  560.0999       11.66471  527.0445       11.66471  236.5327 2.465771  229.4388 2.542008  7.093857       3.541445 
1 1 1 8  7  27 f 118.7148 1.819161  141.1397       3.053504  137.7793       6.107008  144.5002       6.107008  117.2995 2.603170  120.1302 2.541830  -2.830711      3.638323 
1 1 1 8  7  28 o 131.6167 2.196135  173.5812       4.087495  175.8431       8.174990  171.3194       8.174990  132.4760 3.085462  130.7574 3.126014  1.718521       4.392270 
1 1 1 8  7  29 o 52.36598 5.609909  30.40579       3.683592  46.46496       7.367185  14.34662       7.367185  67.92574 5.422969  36.80622 9.822205  31.11952       11.21982 
1 1 1 8  7  30 o 147.5682 2.223009  218.4467       4.636803  210.2556       9.273605  226.6379       9.273605  144.7928 3.202370  150.3436 3.084138  -5.550751      4.446019 
1 1 1 8  7  31 f 123.7850 2.327774  153.8707       4.071339  161.3349       8.142678  146.4066       8.142678  126.7999 3.210837  120.7700 3.371150  6.029907       4.655548 
1 1 1 8  7  32 o 126.9750 2.883849  162.8051       5.153798  144.5972       10.30760  181.0130       10.30760  119.8051 4.301819  134.1449 3.841964  -14.33978      5.767697 
1 1 1 8  7  33 o 85.37795 4.631485  74.49581       5.590013  76.83845       11.18003  72.15318       11.18003  86.74987 6.443829  84.00603 6.654299  2.743835       9.262971 
1 1 1 8  7  34 o 25.48789 11.38461  -3.134285      11.89089  -3.134285      11.89089  ?              ?         25.48789 11.38461  ?        ?         ?              ?        
1 1 1 8  7  35 o 45.40506 13.85674  23.91104       13.73269  23.91104       13.73269  ?              ?         45.40506 13.85674  ?        ?         ?              ?        
1 1 1 8  7  36 o 63.20980 12.13933  45.91566       14.79899  45.91566       14.79899  ?              ?         63.20980 12.13933  ?        ?         ?              ?        
1 1 1 8  7  37 f 40.55349 15.67387  18.19178       18.09484  18.19178       18.09484  ?              ?         40.55349 15.67387  ?        ?         ?              ?        
1 1 1 8  7  38 o 29.71131 13.76694  -6.559380      19.48426  -6.559380      19.48426  ?              ?         29.71131 13.76694  ?        ?         ?              ?        
1 1 1 8  8  0  o 234.0603 2.685882  548.1121       12.56945  548.1121       12.56945  548.1121       12.56945  234.0603 2.685882  234.0603 2.685882  0.000000       0.000000 
1 1 1 8  8  1  o 180.1751 1.103518  325.9495       2.795006  367.0021       5.590013  284.8968       5.590013  191.5675 1.459019  168.7826 1.655980  22.78488       2.207035 
1 1 1 8  8  2  o 718.6411 3.514788  5167.837       35.72115  5178.678       71.44231  5156.997       71.44231  719.3953 4.965441  717.8868 4.975875  1.508484       7.029576 
1 1 1 8  8  3  f 193.1747 1.155376  373.6584       3.150441  347.2271       6.300881  400.0898       6.300881  186.3334 1.690755  200.0161 1.575094  -13.68262      2.310751 
1 1 1 8  8  4  o 499.6519 2.519644  2497.314       17.80403  2485.746       35.60806  2508.882       35.60806  498.4943 3.571562  500.8094 3.555051  -2.315186      5.039289 
1 1 1 8  8  5  o 685.7097 3.384216  4704.901       32.81305  4800.044       65.62611  4609.757       65.62611  692.6473 4.737340  678.7721 4.834178  13.87518       6.768432 
1 1 1 8  8  6  o 245.9231 1.394031  604.9493       4.846832  587.9531       9.693664  621.9455       9.693664  242.4675 1.998962  249.3787 1.943563  -6.911224      2.788061 
1 1 1 8  8  7  o 405.2471 2.131200  1642.543       12.21402  1639.554       24.42803  1645.532       24.42803  404.8784 3.016713  405.6159 3.011228  -0.7375183     4.262399 
1 1 1 8  8  8  o 903.7325 5.298605  8177.382       67.71024  8336.842       135.4205  8017.920       135.4205  912.5549 7.419855  894.9102 7.566150  17.64471       10.59721 
1 1 1 8  8  9  o 734.8380 4.385852  5404.670       45.57638  5465.643       91.15276  5343.696       91.15276  738.9868 6.167415  730.6893 6.237450  8.297424       8.771704 
1 1 1 8  8  10 o 133.4883 1.103998  178.2019       2.084138  178.0080       4.168275  178.3957       4.168275  133.4157 1.562139  133.5609 1.560440  -0.1452484     2.207997 
1 1 1 8  8  11 o 337.3187 2.235718  1138.311       10.66303  1111.314       21.32606  1165.308       21.32606  333.3170 3.199066  341.3203 3.124053  -8.003357      4.471435 
1 1 1 8  8  12 o 386.8182 2.531148  1496.960       13.84578  1479.641       27.69157  1514.280       27.69157  384.5795 3.600240  389.0569 3.558807  -4.477386      5.062295 
1 1 1 8  8  13 o 393.7294 2.585573  1551.132       14.39509  1522.584       28.79018  1579.679       28.79018  390.1041 3.690064  397.3547 3.622731  -7.250580      5.171146 
1 1 1 8  8  14 o 226.7398 1.709285  514.4751       5.476921  537.2875       10.95384  491.6627       10.95384  231.7703 2.363081  221.7093 2.470317  10.06105       3.418569 
1 1 1 8  8  15 o 419.6480 3.212409  1763.698       19.04805  1678.587       38.09610  1848.808       38.09610  409.5073 4.651455  429.7887 4.431957  -20.28140      6.424818 
1 1 1 8  8  16 o 236.5069 1.787248  559.5668       5.977760  562.7495       11.95552  556.3840       11.95552  237.1798 2.520349  235.8341 2.534731  1.345749       3.574496 
1 1 1 8  8  17 o 144.9590 1.489499  210.1909       3.053504  209.4801       6.107008  210.9018       6.107008  144.7138 2.110030  145.2042 2.102904  -0.4903870     2.978998 
1 1 1 8  8  18 o 254.4925 1.953242  648.1669       7.027907  630.5729       14.05581  665.7608       14.05581  251.0359 2.799563  257.9492 2.724531  -6.913361      3.906485 
1 1 1 8  8  19 o 256.2418 1.900091  657.2465       6.882501  679.8489       13.76500  634.6442       13.76500  260.6521 2.640493  251.8314 2.732980  8.820709       3.800182 
1 1 1 8  8  20 o 148.6334 1.903437  221.4679       3.990559  203.0176       7.981117  239.9182       7.981117  142.4268 2.801832  154.8401 2.577214  -12.41327      3.806874 
1 1 1 8  8  21 o 93.38420 2.161446  87.85690       2.827319  101.7835       5.654637  73.93034       5.654637  100.8408 2.803745  85.92760 3.290350  14.91319       4.322891 
1 1 1 8  8  22 o 257.9995 2.073481  666.6333       7.561058  640.4927       15.12212  692.7738       15.12212  252.9334 2.989347  263.0655 2.874212  -10.13203      4.146961 
1 1 1 8  8  23 o 22.13808 5.170814  1.421738       2.504197  -7.044063      5.008393  9.887537       5.008393  13.54414 6.489659  30.73203 8.051930  -17.18789      10.34163 
1 1 1 8  8  24 o 221.9716 1.941273  493.4560       6.090852  511.5993       12.18170  475.3127       12.18170  226.0584 2.694371  217.8847 2.795448  8.173721       3.882546 
1 1 1 8  8  25 o 143.0993 1.828399  205.0049       3.699748  208.6400       7.399497  201.3697       7.399497  144.3694 2.562695  141.8291 2.608595  2.540298       3.656798 
1 1 1 8  8  26 o 145.6550 1.829562  212.5821       3.764373  224.2791       7.528745  200.8850       7.528745  149.6703 2.515109  141.6397 2.657710  8.030624       3.659125 
1 1 1 8  8  27 o 223.9735 1.866882  502.3741       5.913135  506.4293       11.82627  498.3190       11.82627  224.8788 2.629477  223.0682 2.650819  1.810562       3.733763 
1 1 1 8  8  28 o 33.56947 6.162997  11.84243       3.053504  16.12379       6.107008  7.561058       6.107008  39.17580 8.070429  27.96313 9.316561  11.21268       12.32599 
1 1 1 8  8  29 o 149.4462 2.026010  223.8428       4.281368  228.0919       8.562737  219.5938       8.562737  150.8678 2.837827  148.0246 2.892335  2.843201       4.052020 
1 1 1 8  8  30 o 88.63643 3.511036  80.94209       4.249056  104.9501       8.498112  56.93412       8.498112  102.1794 4.158428  75.09348 5.658356  27.08590       7.022073 
1 1 1 8  8  31 o 84.20052 3.599673  73.57491       4.103651  97.67982       8.207302  49.47000       8.207302  98.51450 4.165530  69.88653 5.871877  28.62798       7.199346 
1 1 1 8  8  32 o 76.32889 4.539459  59.34138       4.895300  62.33026       9.790600  56.35250       9.790600  78.28678 6.253036  74.37099 6.582271  3.915794       9.078918 
1 1 1 8  8  33 o 122.5924 3.155524  152.9014       5.412295  127.4717       10.82459  178.3311       10.82459  112.2207 4.822902  132.9640 4.070496  -20.74330      6.311048 
1 1 1 8  8  34 o 87.30038 4.319613  78.16325       5.315359  70.98994       10.63072  85.33656       10.63072  83.19198 6.389270  91.40879 5.814932  -8.216812      8.639225 
1 1 1 8  8  35 o 36.36084 13.15049  13.53882       12.31095  13.53882       12.31095  ?              ?         36.36084 13.15049  ?        ?         ?              ?        
1 1 1 8  8  36 o 81.81931 8.352592  70.95763       13.66807  70.95763       13.66807  ?              ?         81.81931 8.352592  ?        ?         ?              ?        
1 1 1 8  8  37 o 21.92302 10.61830  -19.35502      14.47587  -19.35502      14.47587  ?              ?         21.92302 10.61830  ?        ?         ?              ?        
1 1 1 8  8  38 o 51.16433 16.36880  36.12506       18.90265  36.12506       18.90265  ?              ?         51.16433 16.36880  ?        ?         ?              ?        
1 1 1 8  9  0  o 62.19705 2.004703  38.80697       2.488041  38.80697       2.488041  38.80697       2.488041  62.19705 2.004703  62.19705 2.004703  0.000000       0.000000 
1 1 1 8  9  1  o 249.5301 1.405616  622.7371       4.959925  631.0898       9.919850  614.3845       9.919850  251.2038 1.974463  247.8564 2.001129  3.347366       2.811231 
1 1 1 8  9  2  o 831.4305 4.013546  6919.322       47.17583  6709.793       94.35166  7128.850       94.35166  818.8301 5.761371  844.0310 5.589348  -25.20093      8.027092 
1 1 1 8  9  3  o 487.0834 2.443989  2373.154       16.83466  2351.780       33.66933  2394.529       33.66933  484.8893 3.471857  489.2776 3.440718  -4.388275      4.887978 
1 1 1 8  9  4  o 178.6410 1.106786  319.2285       2.795006  308.7109       5.590013  329.7462       5.590013  175.6972 1.590808  181.5848 1.539229  -5.887573      2.213571 
1 1 1 8  9  5  o 465.4944 2.368293  2167.326       15.59064  2162.398       31.18129  2172.253       31.18129  464.9652 3.353078  466.0237 3.345461  -1.058533      4.736586 
1 1 1 8  9  6  o 741.1761 3.643869  5497.972       38.17688  5306.118       76.35376  5689.826       76.35376  728.2336 5.242395  754.1186 5.062451  -25.88501      7.287737 
1 1 1 8  9  7  o 432.9735 2.340426  1875.126       14.33047  1859.794       28.66093  1890.458       28.66093  431.2029 3.323370  434.7441 3.296299  -3.541138      4.680852 
1 1 1 8  9  8  o 725.8184 3.797992  5271.625       38.98468  5249.281       77.96937  5293.969       77.96937  724.2792 5.382550  727.3576 5.359769  -3.078430      7.595984 
1 1 1 8  9  9  o 720.9331 3.830101  5201.265       39.04931  5167.660       78.09862  5234.870       78.09862  718.6025 5.434063  723.2637 5.399042  -4.661255      7.660202 
1 1 1 8  9  10 o 139.8457 1.258040  195.5858       2.488041  196.1351       4.976081  195.0365       4.976081  140.0421 1.776637  139.6493 1.781634  0.3928070      2.516080 
1 1 1 8  9  11 o 307.5204 2.154692  945.9885       9.370542  938.7668       18.74108  953.2104       18.74108  306.3463 3.058807  308.6946 3.035537  -2.348389      4.309384 
1 1 1 8  9  12 o 56.37180 2.260689  32.08603       1.777172  38.22535       3.554343  25.94671       3.554343  61.81718 2.874883  50.92641 3.489686  10.89077       4.521379 
1 1 1 8  9  13 o 157.0857 1.498141  246.8007       3.328158  246.3806       6.656316  247.2207       6.656316  156.9520 2.120494  157.2194 2.116888  -0.2674255     2.996283 
1 1 1 8  9  14 o 115.3537 1.684466  133.1425       2.746538  138.0701       5.493076  128.2149       5.493076  117.4896 2.337686  113.2179 2.425888  4.271744       3.368933 
1 1 1 8  9  15 o 124.8970 1.916977  156.3426       3.376626  142.9492       6.753253  169.7361       6.753253  119.5352 2.824796  130.2588 2.592245  -10.72356      3.833955 
1 1 1 8  9  16 o 57.24623 2.543773  32.87768       2.051826  29.63030       4.103651  36.12506       4.103651  54.40990 3.771052  60.08255 3.415011  -5.672653      5.087546 
1 1 1 8  9  17 o 357.2943 2.456227  1277.916       12.40789  1311.327       24.81578  1244.505       24.81578  361.9698 3.427880  352.6187 3.518784  9.351044       4.912454 
1 1 1 8  9  18 o 229.9799 1.937551  529.3063       6.300881  539.1616       12.60176  519.4512       12.60176  232.1225 2.714464  227.8372 2.765519  4.285248       3.875101 
1 1 1 8  9  19 o 169.8123 1.725837  288.9358       4.135963  267.4159       8.271927  310.4557       8.271927  163.4760 2.530013  176.1487 2.347995  -12.67276      3.451673 
1 1 1 8  9  20 o 197.1602 1.827386  389.3299       5.089174  411.2375       10.17835  367.4222       10.17835  202.7160 2.510494  191.6044 2.656083  11.11159       3.654772 
1 1 1 8  9  21 o 190.8979 1.874543  364.9018       5.056861  348.4872       10.11372  381.3164       10.11372  186.5985 2.710022  195.1972 2.590643  -8.598633      3.749086 
1 1 1 8  9  22 o 112.2888 2.024752  126.2438       3.215065  124.4343       6.430130  128.0533       6.430130  111.4831 2.883903  113.0946 2.842811  -1.611450      4.049503 
1 1 1 8  9  23 o 232.3430 1.799899  540.4380       5.913135  528.8539       11.82627  552.0219       11.82627  229.8502 2.572604  234.8359 2.517986  -4.985687      3.599798 
1 1 1 8  9  24 o 140.1853 1.884980  196.8945       3.732061  208.5753       7.464121  185.2136       7.464121  144.3515 2.585398  136.0191 2.743778  8.332443       3.769960 
1 1 1 8  9  25 o 122.7487 2.150074  150.9304       3.732061  148.6685       7.464121  153.1922       7.464121  121.8274 3.063401  123.6700 3.017757  -1.842674      4.300149 
1 1 1 8  9  26 o 65.52599 3.161009  43.15296       2.924255  46.04491       5.848510  40.26102       5.848510  67.73270 4.317347  63.31927 4.618271  4.413429       6.322019 
1 1 1 8  9  27 o 107.3472 2.409501  115.6454       3.651280  123.6588       7.302560  107.6320       7.302560  111.0797 3.287082  103.6147 3.523901  7.464958       4.819002 
1 1 1 8  9  28 o 188.4204 1.899079  355.7736       5.056861  371.1381       10.11372  340.4092       10.11372  192.4976 2.626973  184.3433 2.743176  8.154343       3.798158 
1 1 1 8  9  29 o 139.0020 2.227884  193.7764       4.378305  188.4771       8.756610  199.0755       8.756610  137.0958 3.193610  140.9081 3.107206  -3.812332      4.455769 
1 1 1 8  9  30 o 127.7231 2.371063  163.7421       4.281368  158.8792       8.562737  168.6051       8.562737  125.8193 3.402791  129.6268 3.302843  -3.807442      4.742126 
1 1 1 8  9  31 o 30.65276 7.616928  8.498112       4.200588  4.846832       8.401175  12.14939       8.401175  27.07082 10.63368  34.23470 10.90849  -7.163876      15.23386 
1 1 1 8  9  32 o 112.0288 3.300891  126.9708       5.218422  136.4868       10.43684  117.4549       10.43684  116.2759 4.487967  107.7817 4.841661  8.494202       6.601782 
1 1 1 8  9  33 o 99.11845 3.993958  101.8643       5.428452  73.73647       10.85690  129.9920       10.85690  84.92948 6.391716  113.3074 4.790905  -28.37794      7.987917 
1 1 1 8  9  34 o 65.37601 9.118947  45.01091       11.92321  45.01091       11.92321  ?              ?         65.37601 9.118947  ?        ?         ?              ?        
1 1 1 8  9  35 o 67.98421 10.02862  49.82543       13.63575  49.82543       13.63575  ?              ?         67.98421 10.02862  ?        ?         ?              ?        
1 1 1 8  9  36 o 80.52602 9.730659  70.27907       15.67142  70.27907       15.67142  ?              ?         80.52602 9.730659  ?        ?         ?              ?        
1 1 1 8  9  37 o 59.88954 14.37722  44.65548       17.02854  44.65548       17.02854  ?              ?         59.88954 14.37722  ?        ?         ?              ?        
1 1 1 8  9  38 o 70.84208 14.04601  63.07344       19.19345  63.07344       19.19345  ?              ?         70.84208 14.04601  ?        ?         ?              ?        
1 1 1 8  10 0  o 753.4827 7.311092  5681.909       110.1523  5681.909       110.1523  5681.909       110.1523  753.4827 7.311092  753.4827 7.311092  0.000000       0.000000 
1 1 1 8  10 1  o 356.9549 1.854264  1274.895       9.354385  1328.161       18.70877  1221.628       18.70877  364.4162 2.566952  349.4937 2.676554  14.92255       3.708528 
1 1 1 8  10 2  o 602.2340 2.980356  3628.306       25.38124  3681.847       50.76249  3574.765       50.76249  606.6793 4.183635  597.7888 4.245855  8.890442       5.960712 
1 1 1 8  10 3  o 241.4638 1.372268  583.1547       4.685271  595.3525       9.370542  570.9568       9.370542  243.9896 1.920275  238.9380 1.960873  5.051620       2.744536 
1 1 1 8  10 4  o 75.37190 1.123796  56.88565       1.195552  60.97314       2.391104  52.79816       2.391104  78.08346 1.531121  72.66035 1.645398  5.423111       2.247591 
1 1 1 8  10 5  o 546.4296 2.713930  2986.957       20.97063  2942.350       41.94125  3031.564       41.94125  542.3479 3.866637  550.5113 3.809300  -8.163391      5.427859 
1 1 1 8  10 6  o 332.1766 1.736919  1103.624       8.158834  1087.338       16.31767  1119.909       16.31767  329.7253 2.474434  334.6279 2.438181  -4.902618      3.473837 
1 1 1 8  10 7  o 57.02420 1.322346  32.52224       1.066303  32.02140       2.132606  33.02308       2.132606  56.58506 1.884425  57.46334 1.855623  -0.8782883     2.644692 
1 1 1 8  10 8  o 386.2541 2.138390  1492.275       11.68086  1492.953       23.36173  1491.597       23.36173  386.3419 3.023453  386.1663 3.024828  0.1756592      4.276781 
1 1 1 8  10 9  o 342.9594 1.958723  1176.504       9.499791  1164.597       18.99958  1188.411       18.99958  341.2234 2.784038  344.6953 2.755997  -3.471863      3.917446 
1 1 1 8  10 10 o 361.3290 2.182753  1306.480       11.14771  1356.240       22.29543  1256.719       22.29543  368.2148 3.027503  354.4432 3.145134  13.77161       4.365506 
1 1 1 8  10 11 o 52.47657 2.679113  27.56232       1.987201  28.59631       3.974402  26.52833       3.974402  53.46177 3.717051  51.49137 3.859289  1.970390       5.358226 
1 1 1 8  10 12 o 336.5357 2.267695  1133.028       10.79228  1121.298       21.58456  1144.757       21.58456  334.7930 3.223568  338.2784 3.190355  -3.485321      4.535389 
1 1 1 8  10 13 o 174.9817 1.620040  306.3683       4.006714  318.2430       8.013429  294.4935       8.013429  178.3748 2.246233  171.5885 2.335071  6.786255       3.240080 
1 1 1 8  10 14 f 384.8131 2.866449  1482.662       15.59064  1540.097       31.18129  1425.227       31.18129  392.2758 3.974409  377.3504 4.131609  14.92538       5.732898 
1 1 1 8  10 15 o 458.8899 3.445506  2108.857       22.36005  2118.970       44.72010  2098.743       44.72010  459.9919 4.860967  457.7879 4.884369  2.203949       6.891013 
1 1 1 8  10 16 o 153.8987 1.520285  237.5433       3.295846  261.7935       6.591691  213.2929       6.591691  161.7774 2.037273  146.0200 2.257119  15.75734       3.040570 
1 1 1 8  10 17 o 80.36461 2.164241  64.70522       2.455728  68.95426       4.911457  60.45616       4.911457  83.00822 2.958416  77.72099 3.159672  5.287224       4.328482 
1 1 1 8  10 18 o 139.8089 1.668745  195.7151       3.295846  185.1813       6.591691  206.2489       6.591691  136.0417 2.422673  143.5761 2.295539  -7.534409      3.337490 
1 1 1 8  10 19 o 104.0201 1.799867  108.6660       2.633445  95.67647       5.266891  121.6555       5.266891  97.77641 2.693334  110.2639 2.388312  -12.48749      3.599734 
1 1 1 8  10 20 o 209.9244 1.752412  441.0132       5.202266  435.9564       10.40453  446.0701       10.40453  208.7199 2.492463  211.1288 2.464025  -2.408905      3.504824 
1 1 1 8  10 21 o 258.3771 2.030158  668.4750       7.415653  648.2476       14.83131  688.7025       14.83131  254.4628 2.914238  262.2915 2.827257  -7.828644      4.060316 
1 1 1 8  10 22 o 151.6070 2.046676  230.4830       4.378305  248.2871       8.756610  212.6790       8.756610  157.4788 2.780251  145.7352 3.004287  11.74353       4.093353 
1 1 1 8  10 23 o 150.9083 2.111000  228.5120       4.491398  207.8968       8.982796  249.1272       8.982796  144.0780 3.117338  157.7387 2.847365  -13.66074      4.222000 
1 1 1 8  10 24 o 131.4641 2.095150  173.1127       3.893622  167.3126       7.787243  178.9127       7.787243  129.2581 3.012284  133.6700 2.912861  -4.411880      4.190300 
1 1 1 8  10 25 o 86.67166 2.996144  75.65905       3.651280  84.98112       7.302560  66.33698       7.302560  92.04947 3.966650  81.29385 4.491459  10.75562       5.992288 
1 1 1 8  10 26 o 121.2165 2.205718  147.2468       3.780529  144.1125       7.561058  150.3810       7.561058  119.9237 3.152446  122.5094 3.085910  -2.585686      4.411435 
1 1 1 8  10 27 f 132.3600 2.642625  175.7785       4.943769  182.6286       9.887537  168.9283       9.887537  134.9477 3.663471  129.7723 3.809573  5.175415       5.285250 
1 1 1 8  10 28 o 98.02425 2.618020  97.45364       3.570500  117.4872       7.140999  77.42007       7.140999  108.2429 3.298599  87.80556 4.066370  20.43736       5.236041 
1 1 1 8  10 29 o 127.5524 2.511686  164.2268       4.491398  189.0265       8.982796  139.4272       8.982796  137.2738 3.271854  117.8311 3.811725  19.44268       5.023373 
1 1 1 8  10 30 o 56.71518 4.814158  32.68381       3.861310  32.66764       7.722619  32.69996       7.722619  56.70094 6.809958  56.72943 6.806538  -0.2849197E-01 9.628316 
1 1 1 8  10 31 o 92.56114 3.099175  86.37055       4.055182  83.52708       8.110365  89.21402       8.110365  91.02514 4.455014  94.09714 4.309571  -3.071999      6.198351 
1 1 1 8  10 32 o 55.14111 6.102948  32.31221       4.556022  25.52665       9.112044  39.09777       9.112044  48.60709 9.716696  61.67512 7.387131  -13.06804      12.20590 
1 1 1 8  10 33 o 102.3531 3.988034  106.8727       5.767730  111.8649       11.53546  101.8804       11.53546  104.7918 5.503989  99.91435 5.772675  4.877472       7.976068 
1 1 1 8  10 34 o 41.31342 12.54664  19.32270       11.27696  19.32270       11.27696  ?              ?         41.31342 12.54664  ?        ?         ?              ?        
1 1 1 8  10 35 o 70.89579 10.18647  54.63995       14.44356  54.63995       14.44356  ?              ?         70.89579 10.18647  ?        ?         ?              ?        
1 1 1 8  10 36 o 27.86727 12.72899  -5.331515      15.96223  -5.331515      15.96223  ?              ?         27.86727 12.72899  ?        ?         ?              ?        
1 1 1 8  10 37 o 76.75361 12.12440  68.21109       18.61184  68.21109       18.61184  ?              ?         76.75361 12.12440  ?        ?         ?              ?        
1 1 1 8  10 38 o 26.36975 12.50490  -11.69702      17.77172  -11.69702      17.77172  ?              ?         26.36975 12.50490  ?        ?         ?              ?        
1 1 1 8  11 0  o 619.0112 6.116538  3834.426       75.70752  3834.426       75.70752  3834.426       75.70752  619.0112 6.116538  619.0112 6.116538  0.000000       0.000000 
1 1 1 8  11 1  o 482.4384 2.398964  2328.176       16.36614  2294.296       32.73227  2362.055       32.73227  478.9271 3.417250  485.9497 3.367867  -7.022552      4.797929 
1 1 1 8  11 2  o 233.2740 1.337167  544.2669       4.410617  533.1838       8.821234  555.3500       8.821234  230.8984 1.910198  235.6495 1.871685  -4.751099      2.674334 
1 1 1 8  11 3  o 411.7737 2.092306  1696.149       12.18170  1736.168       24.36341  1656.130       24.36341  416.6330 2.923845  406.9144 2.993678  9.718597       4.184612 
1 1 1 8  11 4  f 243.8477 1.419538  594.6740       4.895300  596.2896       9.790600  593.0584       9.790600  244.1789 2.004801  243.5164 2.010255  0.6625366      2.839076 
1 1 1 8  11 5  o 286.2104 1.569301  820.8756       6.333194  893.5942       12.66639  748.1570       12.66639  298.9141 2.118734  273.5067 2.315553  25.40741       3.138602 
1 1 1 8  11 6  o 531.8811 2.794681  2830.324       21.01910  2878.760       42.03819  2781.888       42.03819  536.4344 3.918298  527.3278 3.985964  9.106628       5.589362 
1 1 1 8  11 7  o 361.2728 2.036652  1305.575       10.40453  1327.127       20.80906  1284.023       20.80906  364.2556 2.856382  358.2900 2.903942  5.965637       4.073303 
1 1 1 8  11 8  o 230.0704 1.420888  529.5811       4.620646  549.5985       9.241293  509.5636       9.241293  234.4207 1.971091  225.7202 2.047069  8.700577       2.841776 
1 1 1 8  11 9  o 362.5105 2.093193  1314.833       10.72766  1353.365       21.45531  1276.300       21.45531  367.8252 2.916509  357.1959 3.003298  10.62930       4.186385 
1 1 1 8  11 10 o 469.1308 2.681189  2202.061       17.78787  2221.238       35.57575  2182.884       35.57575  471.1747 3.775218  467.0869 3.808258  4.087860       5.362379 
1 1 1 8  11 11 o 178.9613 1.488171  320.4402       3.764373  332.5896       7.528745  308.2908       7.528745  182.3558 2.064301  175.5669 2.144124  6.788849       2.976342 
1 1 1 8  11 12 o 132.4214 1.596425  175.4230       2.988880  180.0437       5.977760  170.8024       5.977760  134.1661 2.227746  130.6767 2.287232  3.489349       3.192849 
1 1 1 8  11 13 o 293.5154 2.324067  862.1223       9.645196  881.6064       19.29039  842.6379       19.29039  296.8345 3.249352  290.1962 3.323681  6.638245       4.648133 
1 1 1 8  11 14 f 218.7542 1.984535  478.7701       6.139321  482.4860       12.27864  475.0541       12.27864  219.6035 2.795639  217.9048 2.817433  1.698685       3.969071 
1 1 1 8  11 15 o 217.7967 2.056223  474.6341       6.333194  478.9963       12.66639  470.2720       12.66639  218.7981 2.894538  216.7952 2.921279  2.002869       4.112447 
1 1 1 8  11 16 o 242.1917 1.863909  587.0483       6.381662  605.7248       12.76332  568.3718       12.76332  246.0474 2.593672  238.3360 2.677591  7.711441       3.727818 
1 1 1 8  11 17 o 72.09866 2.297754  52.03882       2.342635  52.86278       4.685271  51.21486       4.685271  72.67007 3.223660  71.52724 3.275166  1.142822       4.595508 
1 1 1 8  11 18 o 301.1712 2.158398  907.9248       9.192825  900.5090       18.38565  915.3404       18.38565  299.9400 3.064888  302.4023 3.039932  -2.462280      4.316795 
1 1 1 8  11 19 o 169.6624 1.663193  288.0472       3.990559  290.2283       7.981117  285.8662       7.981117  170.3051 2.343182  169.0196 2.361004  1.285538       3.326385 
1 1 1 8  11 20 o 59.59698 3.250462  36.10890       2.681914  27.65925       5.363828  44.55854       5.363828  52.50799 5.107630  66.68597 4.021707  -14.17797      6.500924 
1 1 1 8  11 21 o 90.80403 2.771761  82.71927       3.554343  87.79228       7.108687  77.64625       7.108687  93.59743 3.797480  88.01064 4.038538  5.586784       5.543523 
1 1 1 8  11 22 o 120.6276 1.914702  145.7604       3.263534  152.7398       6.527067  138.7810       6.527067  123.5206 2.642097  117.7346 2.771940  5.785942       3.829403 
1 1 1 8  11 23 o 36.90003 6.506892  14.26584       3.602812  7.044063       7.205624  21.48762       7.205624  28.35877 10.08009  45.44128 8.231067  -17.08251      13.01378 
1 1 1 8  11 24 o 64.55428 4.432765  42.02204       4.039027  39.03315       8.078053  45.01091       8.078053  62.23927 6.489516  66.86929 6.040183  -4.630020      8.865530 
1 1 1 8  11 25 o 215.7157 2.098352  466.3137       6.397818  484.2955       12.79564  448.3320       12.79564  219.8836 2.909638  211.5478 3.024290  8.335831       4.196703 
1 1 1 8  11 26 o 91.18962 3.451275  83.65632       4.442930  77.93706       8.885859  89.37559       8.885859  88.05371 5.045704  94.32554 4.710208  -6.271828      6.902550 
1 1 1 8  11 27 o 110.4465 2.948368  122.4795       4.604490  120.0076       9.208981  124.9513       9.208981  109.3274 4.211652  111.5655 4.127163  -2.238083      5.896735 
1 1 1 8  11 28 o 108.6094 3.300626  119.1028       5.040706  104.5300       10.08141  133.6756       10.08141  101.9005 4.946692  115.3182 4.371129  -13.41764      6.601252 
1 1 1 8  11 29 o 87.86245 4.099936  78.37328       5.056861  67.53252       10.11372  89.21402       10.11372  81.69329 6.190058  94.03161 5.377831  -12.33832      8.199871 
1 1 1 8  11 30 o 58.57236 4.565269  34.86488       3.780529  33.92782       7.561058  35.80193       7.561058  57.77245 6.543827  59.37228 6.367499  -1.599827      9.130537 
1 1 1 8  11 31 o 24.73185 7.024950  -0.7431808     4.345993  -10.85690      8.691985  9.370542       8.691985  18.09272 8.640281  31.37099 11.07904  -13.27827      14.04990 
1 1 1 8  11 32 o 126.9083 3.070810  162.7081       5.509233  167.8620       11.01847  157.5544       11.01847  128.9388 4.272750  124.8778 4.411700  4.061043       6.141620 
1 1 1 8  11 33 f 65.53436 6.146744  45.23710       5.638482  38.12841       11.27696  52.34579       11.27696  60.11073 9.380158  70.95800 7.946224  -10.84727      12.29349 
1 1 1 8  11 34 o 33.22320 12.49804  10.30760       11.27696  10.30760       11.27696  ?              ?         33.22320 12.49804  ?        ?         ?              ?        
1 1 1 8  11 35 o 65.34444 9.617844  46.10952       12.56945  46.10952       12.56945  ?              ?         65.34444 9.617844  ?        ?         ?              ?        
1 1 1 8  11 36 o 90.62892 7.754596  87.08142       14.05581  87.08142       14.05581  ?              ?         90.62892 7.754596  ?        ?         ?              ?        
1 1 1 8  11 37 o 95.04395 8.261302  97.64751       15.70374  97.64751       15.70374  ?              ?         95.04395 8.261302  ?        ?         ?              ?        
1 1 1 8  11 38 o 32.65045 14.22504  6.688628       17.41628  6.688628       17.41628  ?              ?         32.65045 14.22504  ?        ?         ?              ?        
1 1 1 8  12 0  o 332.7143 3.526236  1107.534       23.45867  1107.534       23.45867  1107.534       23.45867  332.7143 3.526236  332.7143 3.526236  0.000000       0.000000 
1 1 1 8  12 1  o 484.6401 2.418521  2349.453       16.57616  2347.159       33.15233  2351.748       33.15233  484.4034 3.421975  484.8768 3.418635  -0.4733887     4.837042 
1 1 1 8  12 2  o 508.3549 2.541664  2585.106       18.27256  2579.387       36.54511  2590.826       36.54511  507.7924 3.598431  508.9174 3.590476  -1.125061      5.083327 
1 1 1 8  12 3  o 467.7466 2.327672  2188.555       15.39677  2165.726       30.79354  2211.383       30.79354  465.3063 3.308954  470.1868 3.274607  -4.880554      4.655344 
1 1 1 8  12 4  o 169.2657 1.113620  286.5285       2.665757  286.9325       5.331515  286.1246       5.331515  169.3850 1.573786  169.1464 1.576006  0.2386322      2.227240 
1 1 1 8  12 5  o 263.7787 1.481778  696.0697       5.525389  718.8821       11.05078  673.2573       11.05078  268.1029 2.060921  259.4546 2.129617  8.648315       2.963556 
1 1 1 8  12 6  o 240.2851 1.418085  577.7909       4.814519  606.0802       9.629039  549.5015       9.629039  246.1717 1.955757  234.3985 2.053989  11.77322       2.836169 
1 1 1 8  12 7  o 158.6570 1.189332  251.9222       2.665757  238.5934       5.331515  265.2509       5.331515  154.4565 1.725895  162.8575 1.636865  -8.401001      2.378664 
1 1 1 8  12 8  o 241.9936 1.524191  586.7575       5.202266  636.2921       10.40453  537.2228       10.40453  252.2283 2.062523  231.7589 2.244689  20.46938       3.048381 
1 1 1 8  12 9  o 233.5776 1.556095  545.8664       5.137642  525.8813       10.27528  565.8514       10.27528  229.2996 2.240581  237.8557 2.159983  -8.556107      3.112190 
1 1 1 8  12 10 o 358.4056 2.237668  1285.073       11.34159  1274.200       22.68317  1295.946       22.68317  356.8888 3.177905  359.9225 3.151119  -3.033722      4.475336 
1 1 1 8  12 11 o 398.1954 2.794181  1587.742       15.71989  1667.892       31.43978  1507.591       31.43978  408.2596 3.850464  388.1313 4.050149  20.12839       5.588361 
1 1 1 8  12 12 o 371.0120 2.734478  1377.712       14.34662  1359.763       28.69325  1395.661       28.69325  368.5931 3.892266  373.4310 3.841841  -4.837921      5.468956 
1 1 1 8  12 13 o 86.33281 1.998789  74.91587       2.423416  85.07806       4.846832  64.75368       4.846832  92.21828 2.627913  80.44733 3.012426  11.77094       3.997578 
1 1 1 8  12 14 o 360.9288 2.641432  1304.476       13.47419  1357.824       26.94839  1251.129       26.94839  368.3191 3.658293  353.5385 3.811238  14.78061       5.282864 
1 1 1 8  12 15 o 146.1680 1.869939  213.9230       3.861310  202.5653       7.722619  225.2808       7.722619  142.2829 2.713826  150.0532 2.573294  -7.770340      3.739879 
1 1 1 8  12 16 o 308.0341 2.234438  950.2699       9.725976  994.1823       19.45195  906.3575       19.45195  315.1619 3.086026  300.9062 3.232229  14.25565       4.468876 
1 1 1 8  12 17 f 250.6755 1.929249  629.1833       6.834033  657.8121       13.66807  600.5547       13.66807  256.3858 2.665527  244.9652 2.789797  11.42059       3.858497 
1 1 1 8  12 18 o 47.67279 3.227735  22.86089       2.164918  25.52665       4.329836  20.19513       4.329836  50.46868 4.289628  44.87690 4.824126  5.591778       6.455470 
1 1 1 8  12 19 o 86.69204 2.174346  75.23899       2.665757  74.96433       5.331515  75.51364       5.331515  86.53363 3.080603  86.85045 3.069366  -0.3168182     4.348691 
1 1 1 8  12 20 o 232.2856 1.977905  540.3248       6.494755  558.2581       12.98951  522.3915       12.98951  236.1458 2.750316  228.4254 2.843272  7.720352       3.955810 
1 1 1 8  12 21 o 154.5000 1.689530  239.2558       3.683592  221.1448       7.367185  257.3668       7.367185  148.6388 2.478217  160.3611 2.297060  -11.72232      3.379060 
1 1 1 8  12 22 o 186.2983 1.999115  347.4855       5.266891  349.8120       10.53378  345.1590       10.53378  186.9227 2.817684  185.6739 2.836635  1.248795       3.998230 
1 1 1 8  12 23 o 220.6679 1.951881  487.5913       6.090852  481.0643       12.18170  494.1183       12.18170  219.1889 2.778814  222.1468 2.741814  -2.957855      3.903761 
1 1 1 8  12 24 o 86.18731 3.552520  75.19052       4.281368  88.08310       8.562737  62.29795       8.562737  93.66670 4.570855  78.70792 5.439565  14.95879       7.105039 
1 1 1 8  12 25 o 29.29884 7.631163  7.044063       4.168275  6.624004       8.336551  7.464121       8.336551  28.89849 10.77053  29.69918 10.81362  -0.8006973     15.26233 
1 1 1 8  12 26 o 255.1060 2.203433  652.1898       7.948804  661.5602       15.89761  642.8192       15.89761  256.9426 3.093611  253.2694 3.138478  3.673203       4.406867 
1 1 1 8  12 27 o 50.91396 6.406261  27.36844       4.426773  34.60638       8.853546  20.13051       8.853546  58.39817 7.580329  43.42976 10.32954  14.96840       12.81252 
1 1 1 8  12 28 o 92.66322 4.084961  86.75829       5.347671  91.24969       10.69534  82.26690       10.69534  95.08673 5.623993  90.23972 5.926072  4.847008       8.169923 
1 1 1 8  12 29 o 72.34489 4.603974  54.68842       4.491398  73.28410       8.982796  36.09274       8.982796  85.19700 5.271779  59.49280 7.549481  25.70420       9.207949 
1 1 1 8  12 30 o 23.60405 7.537756  -5.783887      5.460764  -1.001679      10.92153  -10.56609      10.92153  25.86351 11.26642  21.34459 10.01693  4.518921       15.07551 
1 1 1 8  12 31 o 109.5854 4.053716  122.6410       6.236257  105.8225       12.47251  139.4595       12.47251  101.9117 6.119275  117.2591 5.318357  -15.34740      8.107431 
1 1 1 8  12 32 o 124.0397 3.546596  156.1972       6.220101  159.8162       12.44020  152.5783       12.44020  125.4985 4.956314  122.5810 5.074280  2.917587       7.093191 
1 1 1 8  12 33 o 72.67465 5.112864  54.80151       5.234579  60.16534       10.46916  49.43769       10.46916  76.36495 6.854688  68.98434 7.588068  7.380608       10.22573 
1 1 1 8  12 34 o 47.24621 11.59480  25.65590       10.88922  25.65590       10.88922  ?              ?         47.24621 11.59480  ?        ?         ?              ?        
1 1 1 8  12 35 o 24.77527 11.41484  -6.656316      13.15107  -6.656316      13.15107  ?              ?         24.77527 11.41484  ?        ?         ?              ?        
1 1 1 8  12 36 o 31.93251 13.18117  7.464121       13.63575  7.464121       13.63575  ?              ?         31.93251 13.18117  ?        ?         ?              ?        
1 1 1 8  12 37 o 27.45194 12.62361  -4.588334      15.99454  -4.588334      15.99454  ?              ?         27.45194 12.62361  ?        ?         ?              ?        
1 1 1 8  12 38 o 30.47527 13.66046  3.651280       17.25472  3.651280       17.25472  ?              ?         30.47527 13.66046  ?        ?         ?              ?        
1 1 1 8  13 0  o 540.8906 5.347806  2927.810       57.83886  2927.810       57.83886  2927.810       57.83886  540.8906 5.347806  540.8906 5.347806  0.000000       0.000000 
1 1 1 8  13 1  o 197.1036 1.193550  389.7014       3.312002  347.0978       6.624004  432.3051       6.624004  186.2962 1.777815  207.9111 1.592990  -21.61485      2.387100 
1 1 1 8  13 2  o 358.4274 1.855140  1285.057       9.402855  1266.703       18.80571  1303.410       18.80571  355.8672 2.642237  360.9877 2.604758  -5.120514      3.710280 
1 1 1 8  13 3  o 385.3774 1.998021  1485.570       10.88922  1477.734       21.77843  1493.406       21.77843  384.3607 2.833072  386.3940 2.818164  -2.033264      3.996041 
1 1 1 8  13 4  f 156.5451 1.080933  245.2174       2.391104  233.7789       4.782208  256.6559       4.782208  152.8916 1.563920  160.1985 1.492588  -7.306870      2.161866 
1 1 1 8  13 5  o 556.2881 2.990704  3098.450       23.50714  3249.575       47.01427  2947.326       47.01427  569.8713 4.124990  542.7048 4.331477  27.16650       5.981408 
1 1 1 8  13 6  o 231.4422 1.423256  536.1566       4.652959  566.1746       9.305918  506.1385       9.305918  237.9272 1.955623  224.9572 2.068375  12.96999       2.846512 
1 1 1 8  13 7  o 342.7360 1.876976  1175.147       9.095888  1147.795       18.19178  1202.499       18.19178  338.7457 2.685168  346.7262 2.623363  -7.980560      3.753953 
1 1 1 8  13 8  o 450.7738 2.749829  2033.198       17.52938  2015.151       35.05875  2051.244       35.05875  448.7721 3.906075  452.7755 3.871538  -4.003448      5.499658 
1 1 1 8  13 9  o 240.6975 1.661238  579.5034       5.654637  574.1880       11.30927  584.8188       11.30927  239.5934 2.360098  241.8017 2.338544  -2.208313      3.322476 
1 1 1 8  13 10 o 392.2252 2.429176  1539.354       13.47419  1529.499       26.94839  1549.209       26.94839  390.9688 3.446360  393.4815 3.424353  -2.512634      4.858352 
1 1 1 8  13 11 o 286.9210 2.261829  823.7999       9.176668  838.5019       18.35334  809.0978       18.35334  289.4830 3.170020  284.3589 3.227143  5.124084       4.523658 
1 1 1 8  13 12 o 258.9760 2.068879  671.0439       7.577214  671.3832       15.15443  670.7047       15.15443  259.0415 2.925097  258.9105 2.926578  0.1310425      4.137759 
1 1 1 8  13 13 o 355.4263 2.529587  1264.425       12.71486  1259.142       25.42971  1269.708       25.42971  354.6831 3.584849  356.1695 3.569889  -1.486389      5.059175 
1 1 1 8  13 14 o 249.7236 2.054061  624.0619       7.254092  627.4385       14.50818  620.6853       14.50818  250.3996 2.897006  249.0475 2.912735  1.352142       4.108122 
1 1 1 8  13 15 o 160.5022 1.624029  257.8676       3.683592  246.4776       7.367185  269.2577       7.367185  156.9540 2.346925  164.0505 2.245401  -7.096497      3.248058 
1 1 1 8  13 16 o 100.2037 1.797344  100.7495       2.536509  111.2833       5.073017  90.21571       5.073017  105.4598 2.405190  94.94746 2.671487  10.51237       3.594687 
1 1 1 8  13 17 o 34.31421 5.010232  12.42405       2.407260  17.73941       4.814519  7.108687       4.814519  42.03654 5.726588  26.59187 8.222888  15.44467       10.02046 
1 1 1 8  13 18 o 93.49837 2.103633  87.56610       2.778851  83.10702       5.557701  92.02518       5.557701  91.11379 3.049868  95.88296 2.898170  -4.769165      4.207265 
1 1 1 8  13 19 o 51.44954 3.598993  26.57680       2.617289  25.59127       5.234579  27.56232       5.234579  50.49179 5.183594  52.40730 4.994132  -1.915512      7.197986 
1 1 1 8  13 20 o 111.3084 2.002515  124.0951       3.150441  128.9257       6.300881  119.2644       6.300881  113.4784 2.776247  109.1385 2.886645  4.339897       4.005030 
1 1 1 8  13 21 o 129.3354 1.856348  167.5388       3.392782  175.1322       6.785565  159.9455       6.785565  132.2709 2.565026  126.3998 2.684167  5.871063       3.712696 
1 1 1 8  13 22 o 23.05201 6.708745  1.518674       3.554343  -0.3231221     7.108687  3.360470       7.108687  21.52640 9.227114  24.57761 9.741120  -3.051218      13.41749 
1 1 1 8  13 23 o 131.5215 1.974440  173.3873       3.667436  183.8242       7.334872  162.9505       7.334872  135.4892 2.706811  127.5537 2.875209  7.935471       3.948880 
1 1 1 8  13 24 o 62.94744 4.688899  40.11561       4.152120  44.81704       8.304239  35.41418       8.304239  66.68185 6.226761  59.21304 7.012171  7.468807       9.377798 
1 1 1 8  13 25 o 83.38474 3.158492  69.92362       3.715904  64.43055       7.431809  75.41670       7.431809  80.09092 4.639608  86.67855 4.286995  -6.587631      6.316984 
1 1 1 8  13 26 o 34.70151 8.328579  11.40621       4.959925  14.89593       9.919850  7.916492       9.919850  37.97912 11.81517  31.42390 11.74150  6.555214       16.65716 
1 1 1 8  13 27 o 43.90915 7.929878  20.67982       5.121486  28.27319       10.24297  13.08645       10.24297  51.58257 10.29318  36.23572 12.06575  15.34686       15.85976 
1 1 1 8  13 28 o 254.8792 2.175300  651.8505       7.835711  624.4335       15.67142  679.2673       15.67142  249.5008 3.140556  260.2576 3.010752  -10.75684      4.350600 
1 1 1 8  13 29 o 22.38193 7.324350  -9.192824      5.557701  -4.135963      11.11540  -14.24969      11.11540  24.45429 10.96278  20.30957 9.716060  4.144720       14.64870 
1 1 1 8  13 30 o 26.75778 7.938149  1.599455       5.137642  5.008393       10.27528  -1.809484      10.27528  28.96261 11.62812  24.55296 10.80942  4.409653       15.87630 
1 1 1 8  13 31 o 189.5446 2.754639  362.1876       7.383341  356.6945       14.76668  367.6807       14.76668  188.0955 3.925314  190.9936 3.865753  -2.898041      5.509278 
1 1 1 8  13 32 o 96.89289 5.612616  97.59905       7.690307  96.35503       15.38061  98.84306       15.38061  96.25094 7.989852  97.53484 7.884676  -1.283905      11.22523 
1 1 1 8  13 33 o 56.21958 11.76053  35.76962       12.79564  35.76962       12.79564  ?              ?         56.21958 11.76053  ?        ?         ?              ?        
1 1 1 8  13 34 o 61.68534 12.16684  43.87999       14.47587  43.87999       14.47587  ?              ?         61.68534 12.16684  ?        ?         ?              ?        
1 1 1 8  13 35 o 84.84183 9.140457  77.93706       15.50986  77.93706       15.50986  ?              ?         84.84183 9.140457  ?        ?         ?              ?        
1 1 1 8  13 36 o 54.05431 15.88076  39.42090       18.28871  39.42090       18.28871  ?              ?         54.05431 15.88076  ?        ?         ?              ?        
1 1 1 8  13 37 f 26.24865 11.97006  -3.037348      14.02350  -3.037348      14.02350  ?              ?         26.24865 11.97006  ?        ?         ?              ?        
1 1 1 8  13 38 o 33.78731 14.17801  11.66471       16.18842  11.66471       16.18842  ?              ?         33.78731 14.17801  ?        ?         ?              ?        
1 1 1 8  14 0  o 269.5354 2.913876  726.8632       15.70374  726.8632       15.70374  726.8632       15.70374  269.5354 2.913876  269.5354 2.913876  0.000000       0.000000 
1 1 1 8  14 1  o 61.60348 1.224556  37.96685       1.066303  39.35628       2.132606  36.57743       2.132606  62.73120 1.699797  60.47577 1.763191  2.255432       2.449112 
1 1 1 8  14 2  o 183.2017 1.230012  335.9501       3.182753  355.4666       6.365506  316.4335       6.365506  188.5282 1.688211  177.8752 1.789319  10.65305       2.460024 
1 1 1 8  14 3  o 79.75951 1.147184  63.67122       1.292489  67.20940       2.584977  60.13303       2.584977  81.97755 1.576637  77.54148 1.666835  4.436066       2.294368 
1 1 1 8  14 4  o 314.4459 1.969217  989.0768       8.756610  978.5108       17.51322  999.6429       17.51322  312.7658 2.799734  316.1260 2.769974  -3.360229      3.938435 
1 1 1 8  14 5  o 416.4222 2.206017  1734.891       12.98951  1700.236       25.97902  1769.546       25.97902  412.2612 3.150796  420.5832 3.088452  -8.322052      4.412035 
1 1 1 8  14 6  o 255.5164 1.640855  653.0298       5.929292  651.1557       11.85858  654.9040       11.85858  255.1497 2.323848  255.8831 2.317187  -0.7334747     3.281711 
1 1 1 8  14 7  o 439.3230 2.675834  1931.301       16.62464  1943.063       33.24927  1919.539       33.24927  440.6616 3.772653  437.9844 3.795714  2.677216       5.351668 
1 1 1 8  14 8  o 152.8472 1.313169  234.2797       2.827319  258.2715       5.654637  210.2879       5.654637  160.6955 1.759426  144.9989 1.949890  15.69659       2.626338 
1 1 1 8  14 9  o 289.3896 1.934612  837.9041       7.916492  821.9581       15.83298  853.8502       15.83298  286.6346 2.761877  292.1448 2.709784  -5.510223      3.869223 
1 1 1 8  14 10 o 179.2876 1.427327  321.5227       3.618968  319.9232       7.237936  323.1221       7.237936  178.8416 2.023561  179.7337 2.013517  -0.8921204     2.854654 
1 1 1 8  14 11 o 86.02335 1.729191  74.10806       2.100294  69.27738       4.200588  78.93874       4.200588  83.21558 2.523919  88.83112 2.364367  -5.615540      3.458381 
1 1 1 8  14 12 o 170.8198 1.752598  291.9731       4.232900  284.8322       8.465800  299.1142       8.465800  168.7296 2.508688  172.9100 2.448036  -4.180420      3.505196 
1 1 1 8  14 13 o 55.17730 2.425505  30.50273       1.890265  28.72556       3.780529  32.27990       3.780529  53.56688 3.528793  56.78772 3.328650  -3.220837      4.851009 
1 1 1 8  14 14 o 158.4883 1.798935  251.7283       4.022871  271.3257       8.045741  232.1309       8.045741  164.6709 2.442976  152.3057 2.641313  12.36517       3.597869 
1 1 1 8  14 15 o 241.3014 1.928937  583.1224       6.575536  614.1259       13.15107  552.1188       13.15107  247.7257 2.654362  234.8772 2.799563  12.84850       3.857874 
1 1 1 8  14 16 o 97.00568 2.320038  94.22241       3.182753  94.70709       6.365506  93.73774       6.365506  97.25550 3.272569  96.75586 3.289468  0.4996414      4.640076 
1 1 1 8  14 17 o 79.85025 2.435894  63.91356       2.746538  67.98489       5.493076  59.84222       5.493076  82.39961 3.333193  77.30090 3.553049  5.098717       4.871789 
1 1 1 8  14 18 o 52.84203 3.729767  28.62862       2.698070  36.83592       5.396140  20.42132       5.396140  60.60792 4.451679  45.07615 5.985582  15.53176       7.459533 
1 1 1 8  14 19 o 268.8902 2.514226  726.6694       9.515947  807.6115       19.03189  645.7272       19.03189  283.9413 3.351378  253.8390 3.748812  30.10229       5.028452 
1 1 1 8  14 20 o 315.7179 2.392079  998.6251       10.67919  1016.348       21.35837  980.9019       21.35837  318.5247 3.352703  312.9110 3.412851  5.613647       4.784158 
1 1 1 8  14 21 f 63.83376 3.834120  40.95573       3.457407  43.16912       6.914814  38.74234       6.914814  65.56747 5.273052  62.10004 5.567479  3.467426       7.668240 
1 1 1 8  14 22 o 93.95441 2.763033  88.58395       3.667436  93.25305       7.334872  83.91483       7.334872  96.43919 3.802849  91.46964 4.009458  4.969551       5.526067 
1 1 1 8  14 23 o 81.04855 3.484098  67.09631       3.893622  50.05162       7.787243  84.14100       7.787243  70.53345 5.520249  91.56367 4.252366  -21.03022      6.968196 
1 1 1 8  14 24 o 138.9485 2.418565  193.5986       4.749896  186.1507       9.499791  201.0466       9.499791  136.2683 3.485693  141.6286 3.353769  -5.360245      4.837129 
1 1 1 8  14 25 f 88.34315 4.063509  78.66408       5.073017  75.19052       10.14603  82.13764       10.14603  86.37720 5.873098  90.30910 5.617394  -3.931900      8.127017 
1 1 1 8  14 26 o 190.6850 2.145269  364.5625       5.783886  373.2707       11.56777  355.8544       11.56777  192.9683 2.997324  188.4016 3.069978  4.566742       4.290538 
1 1 1 8  14 27 o 64.41655 5.546355  42.92678       4.927613  32.21527       9.855226  53.63828       9.855226  56.10231 8.783262  72.73080 6.775139  -16.62849      11.09271 
1 1 1 8  14 28 o 150.6352 3.179651  228.7058       6.769409  219.4646       13.53882  237.9471       13.53882  147.5677 4.587323  153.7026 4.404225  -6.134888      6.359303 
1 1 1 8  14 29 o 117.2685 3.542706  139.1364       5.864666  148.7008       11.72933  129.5720       11.72933  121.3465 4.832994  113.1905 5.181238  8.155991       7.085412 
1 1 1 8  14 30 o 26.28061 11.85963  -4.943769      13.21570  -4.943769      13.21570  ?              ?         26.28061 11.85963  ?        ?         ?              ?        
1 1 1 8  14 31 o 76.79594 9.130367  62.00713       14.02350  62.00713       14.02350  ?              ?         76.79594 9.130367  ?        ?         ?              ?        
1 1 1 8  14 32 o 77.26445 10.20415  63.94587       15.76836  63.94587       15.76836  ?              ?         77.26445 10.20415  ?        ?         ?              ?        
1 1 1 8  14 33 o 91.50548 5.746780  88.84244       7.351028  74.12422       14.70206  103.5606       14.70206  83.46322 8.807507  99.54774 7.384426  -16.08452      11.49356 
1 1 1 8  14 34 o 65.31474 12.05386  49.27613       15.15443  49.27613       15.15443  ?              ?         65.31474 12.05386  ?        ?         ?              ?        
1 1 1 8  14 35 o 45.23832 15.67147  25.94671       17.31935  25.94671       17.31935  ?              ?         45.23832 15.67147  ?        ?         ?              ?        
1 1 1 8  14 36 o 65.49715 15.22397  56.38481       19.58120  56.38481       19.58120  ?              ?         65.49715 15.22397  ?        ?         ?              ?        
1 1 1 8  15 0  o 77.69862 2.417171  60.55309       3.748217  60.55309       3.748217  60.55309       3.748217  77.69862 2.417171  77.69862 2.417171  0.000000       0.000000 
1 1 1 8  15 1  o 235.9593 1.447704  556.8848       4.830676  563.6219       9.661352  550.1477       9.661352  237.3869 2.034938  234.5317 2.059712  2.855209       2.895407 
1 1 1 8  15 2  o 380.2477 2.151726  1446.715       11.56777  1407.649       23.13554  1485.780       23.13554  375.1109 3.083827  385.3846 3.001618  -10.27371      4.303452 
1 1 1 8  15 3  o 222.3904 1.408864  494.9746       4.426773  519.8712       8.853546  470.0781       8.853546  227.9879 1.941671  216.7929 2.041937  11.19498       2.817728 
1 1 1 8  15 4  o 197.5637 1.416841  390.4123       3.958246  384.2568       7.916492  396.5678       7.916492  196.0059 2.019453  199.1216 1.987854  -3.115692      2.833682 
1 1 1 8  15 5  o 322.7350 1.957499  1041.988       8.934327  1039.904       17.86865  1044.072       17.86865  322.4121 2.771089  323.0579 2.765550  -0.6457520     3.914997 
1 1 1 8  15 6  o 169.8046 1.372509  288.4026       3.295846  285.8338       6.591691  290.9715       6.591691  169.0482 1.949648  170.5610 1.932356  -1.512817      2.745019 
1 1 1 8  15 7  o 621.0144 3.589268  3862.683       31.52057  3811.613       63.04113  3913.752       63.04113  616.9026 5.109488  625.1262 5.042272  -8.223572      7.178535 
1 1 1 8  15 8  o 199.6482 1.562152  398.7166       4.410617  396.6324       8.821234  400.8007       8.821234  199.1263 2.214985  200.1702 2.203434  -1.043900      3.124305 
1 1 1 8  15 9  o 255.0724 1.684283  650.9296       6.074697  637.5522       12.14939  664.3068       12.14939  252.4502 2.406295  257.6946 2.357323  -5.244476      3.368565 
1 1 1 8  15 10 o 73.30627 1.640406  53.84831       1.696391  49.47000       3.392782  58.22661       3.392782  70.31996 2.412389  76.29259 2.223534  -5.972626      3.280811 
1 1 1 8  15 11 o 241.9810 1.742117  585.8527       5.961604  581.1998       11.92321  590.5057       11.92321  241.0195 2.473494  242.9424 2.453917  -1.922867      3.484233 
1 1 1 8  15 12 o 44.24973 4.070899  20.97063       2.278011  30.14730       4.556022  11.79396       4.556022  54.86177 4.152274  33.63768 7.003393  21.22410       8.141799 
1 1 1 8  15 13 o 250.7921 1.945358  629.5065       6.898657  641.9467       13.79731  617.0663       13.79731  253.2722 2.723811  248.3119 2.778223  4.960373       3.890716 
1 1 1 8  15 14 o 293.6428 2.230381  863.4793       9.257448  895.3069       18.51490  831.6517       18.51490  299.0622 3.095493  288.2233 3.211902  10.83884       4.460762 
1 1 1 8  15 15 o 275.2870 2.224701  758.8038       8.659673  742.9870       17.31935  774.6207       17.31935  272.4143 3.178862  278.1599 3.113200  -5.745575      4.449402 
1 1 1 8  15 16 o 179.9804 1.788142  324.7216       4.539866  298.1125       9.079732  351.3307       9.079732  172.5882 2.630462  187.3726 2.422908  -14.78445      3.576285 
1 1 1 8  15 17 f 112.3330 1.841781  126.3569       2.924255  121.4616       5.848510  131.2522       5.848510  110.1541 2.654695  114.5119 2.553668  -4.357849      3.683562 
1 1 1 8  15 18 o 147.2612 1.621631  217.0573       3.376626  212.4851       6.753253  221.6295       6.753253  145.7088 2.317380  148.8136 2.269031  -3.104813      3.243263 
1 1 1 8  15 19 o 221.6865 2.025283  492.0827       6.349350  488.1082       12.69870  496.0571       12.69870  220.7901 2.875741  222.5829 2.852578  -1.792801      4.050566 
1 1 1 8  15 20 o 310.5570 2.420677  966.1675       10.63072  979.3832       21.26144  952.9518       21.26144  312.6848 3.399820  308.4293 3.446728  4.255493       4.841354 
1 1 1 8  15 21 o 118.8732 2.327796  141.6729       3.909778  148.6039       7.819556  134.7419       7.819556  121.7885 3.210302  115.9579 3.371722  5.830559       4.655593 
1 1 1 8  15 22 o 34.76608 6.376277  12.60176       3.360470  6.494755       6.720941  18.70877       6.720941  27.25606 9.730443  42.27609 8.242943  -15.02004      12.75255 
1 1 1 8  15 23 o 103.9675 2.927484  108.5852       4.297524  101.5573       8.595049  115.6131       8.595049  100.5876 4.272419  107.3473 4.003384  -6.759712      5.854968 
1 1 1 8  15 24 o 127.7865 2.597913  164.0006       4.685271  176.0693       9.370542  151.9320       9.370542  132.5087 3.535823  123.0643 3.807173  9.444351       5.195826 
1 1 1 8  15 25 o 84.16082 3.868033  71.70081       4.572178  62.10407       9.144357  81.29753       9.144357  78.45940 5.827445  89.86224 5.087986  -11.40285      7.736066 
1 1 1 8  15 26 o 38.50648 8.679972  15.23521       5.363828  17.70709       10.72766  12.76332       10.72766  40.87164 12.20230  36.14132 12.34793  4.730324       17.35994 
1 1 1 8  15 27 o 102.1782 3.557544  105.3378       5.137642  109.5061       10.27528  101.1695       10.27528  104.2179 4.929712  100.1385 5.130538  4.079430       7.115089 
1 1 1 8  15 28 o 121.8246 3.326185  149.8964       5.719262  160.6563       11.43852  139.1364       11.43852  126.2407 4.530441  117.4084 4.871256  8.832359       6.652370 
1 1 1 8  15 29 o 182.1911 2.679257  334.3991       6.898657  348.4549       13.79731  320.3433       13.79731  186.0486 3.707988  178.3337 3.868399  7.714874       5.358515 
1 1 1 8  15 30 o 84.97042 6.678531  77.93706       7.609527  105.0470       15.21905  50.82711       15.21905  100.9230 7.539932  69.01784 11.02545  31.90517       13.35706 
1 1 1 8  15 31 o 29.92839 12.87463  1.680235       13.92656  1.680235       13.92656  ?              ?         29.92839 12.87463  ?        ?         ?              ?        
1 1 1 8  15 32 o 29.00325 12.99002  -2.811163      15.57449  -2.811163      15.57449  ?              ?         29.00325 12.99002  ?        ?         ?              ?        
1 1 1 8  15 33 o 61.07861 14.70334  45.65716       17.77172  45.65716       17.77172  ?              ?         61.07861 14.70334  ?        ?         ?              ?        
1 1 1 8  15 34 o 79.97214 12.94959  74.67353       20.71213  74.67353       20.71213  ?              ?         79.97214 12.94959  ?        ?         ?              ?        
1 1 1 8  15 35 o 65.24289 16.67528  58.25892       21.84306  58.25892       21.84306  ?              ?         65.24289 16.67528  ?        ?         ?              ?        
1 1 1 8  16 0  o 161.8030 2.407590  262.0197       7.787243  262.0197       7.787243  262.0197       7.787243  161.8030 2.407590  161.8030 2.407590  0.000000       0.000000 
1 1 1 8  16 1  o 299.6279 1.738623  898.0858       7.367185  900.3152       14.73437  895.8561       14.73437  299.9999 2.455729  299.2558 2.461835  0.7441101      3.477245 
1 1 1 8  16 2  o 182.6894 1.226292  333.9306       3.166597  321.4096       6.333194  346.4515       6.333194  179.2625 1.766458  186.1162 1.701408  -6.853683      2.452583 
1 1 1 8  16 3  o 326.0682 1.990564  1063.896       9.176668  1035.703       18.35334  1092.088       18.35334  321.7451 2.852154  330.3913 2.777515  -8.646179      3.981128 
1 1 1 8  16 4  o 292.5554 1.878498  856.3222       7.771087  871.6219       15.54217  841.0223       15.54217  295.1703 2.632747  289.9406 2.680235  5.229706       3.756995 
1 1 1 8  16 5  o 233.3958 1.557346  545.0909       5.137642  565.5284       10.27528  524.6534       10.27528  237.7741 2.160724  229.0175 2.243341  8.756577       3.114692 
1 1 1 8  16 6  o 312.8000 1.987719  979.2378       8.788922  1013.634       17.57784  944.8415       17.57784  318.2982 2.761223  307.3019 2.860028  10.99625       3.975439 
1 1 1 8  16 7  o 187.4509 1.469023  351.5245       3.893622  359.1826       7.787243  343.8665       7.787243  189.4936 2.054751  185.4082 2.100026  4.085327       2.938046 
1 1 1 8  16 8  o 129.2709 1.282527  167.2480       2.342635  175.2937       4.685271  159.2023       4.685271  132.3829 1.769591  126.1590 1.856892  6.223938       2.565053 
1 1 1 8  16 9  f 190.4799 1.446916  363.2055       3.893622  382.3505       7.787243  344.0605       7.787243  195.5053 1.991568  185.4544 2.099504  10.05093       2.893831 
1 1 1 8  16 10 o 293.5699 1.962252  862.7361       8.142678  893.9821       16.28536  831.4902       16.28536  298.8916 2.724291  288.2482 2.824884  10.64340       3.924504 
1 1 1 8  16 11 o 335.4271 2.514960  1126.969       11.92321  1171.156       23.84641  1082.782       23.84641  342.0138 3.486177  328.8405 3.625833  13.17337       5.029920 
1 1 1 8  16 12 o 140.9590 1.673114  199.0917       3.328158  214.1007       6.656316  184.0827       6.656316  146.2829 2.275152  135.6351 2.453758  10.64778       3.346229 
1 1 1 8  16 13 o 119.6817 1.805437  143.4178       3.053504  149.8317       6.107008  137.0038       6.107008  122.3613 2.495482  117.0021 2.609786  5.359200       3.610875 
1 1 1 8  16 14 o 77.61301 2.147726  60.55309       2.342635  52.76585       4.685271  68.34033       4.685271  72.59629 3.226935  82.62971 2.835101  -10.03342      4.295452 
1 1 1 8  16 15 o 222.9185 2.020689  498.5290       6.349350  545.1070       12.69870  451.9509       12.69870  233.3659 2.720771  212.4712 2.988334  20.89465       4.041378 
1 1 1 8  16 16 f 171.4897 1.779733  294.4773       4.313681  282.7319       8.627361  306.2229       8.627361  168.0651 2.566672  174.9142 2.466169  -6.849106      3.559466 
1 1 1 8  16 17 o 91.51723 2.084663  83.86636       2.698070  84.01176       5.396140  83.72095       5.396140  91.59668 2.945598  91.43779 2.950717  0.1588898      4.169326 
1 1 1 8  16 18 o 154.3649 1.820584  238.5288       3.974402  237.6240       7.948804  239.4335       7.948804  154.0719 2.579577  154.6579 2.569802  -0.5860901     3.641167 
1 1 1 8  16 19 o 135.8134 2.103470  184.7289       4.039027  179.7852       8.078053  189.6727       8.078053  133.9933 3.014350  137.6334 2.934627  -3.640106      4.206940 
1 1 1 8  16 20 f 148.2201 1.867198  220.1270       3.909778  231.8078       7.819556  208.4461       7.819556  152.1605 2.569510  144.2797 2.709860  7.880768       3.734397 
1 1 1 8  16 21 o 84.93344 3.168965  72.54092       3.796685  66.59548       7.593370  78.48637       7.593370  81.43338 4.662321  88.43350 4.293266  -7.000122      6.337931 
1 1 1 8  16 22 o 47.71014 5.333800  23.66870       3.441251  28.91943       6.882501  18.41796       6.882501  53.54974 6.426269  41.87053 8.514738  11.67922       10.66760 
1 1 1 8  16 23 o 167.2377 2.268285  280.3408       5.363828  286.2216       10.72766  274.4600       10.72766  168.9959 3.173939  165.4795 3.241385  3.516449       4.536570 
1 1 1 8  16 24 o 84.41769 3.844879  71.81389       4.588334  69.47125       9.176668  74.15652       9.176668  83.03016 5.526106  85.80521 5.347384  -2.775055      7.689757 
1 1 1 8  16 25 f 133.8672 2.527050  179.8982       4.782208  174.0336       9.564416  185.7629       9.564416  131.6767 3.631780  136.0577 3.514839  -4.380966      5.054099 
1 1 1 8  16 26 o 30.50069 8.160925  5.783887       5.153798  -1.195552      10.30760  12.76332       10.30760  25.14806 10.94996  35.85332 12.10377  -10.70526      16.32185 
1 1 1 8  16 27 o 146.7610 2.826584  216.7665       5.864666  210.3525       11.72933  223.1805       11.72933  144.5759 4.056463  148.9462 3.937439  -4.370346      5.653168 
1 1 1 8  16 28 o 89.80199 4.582255  82.23458       5.816198  79.13261       11.63240  85.33656       11.63240  88.07487 6.603698  91.52911 6.354480  -3.454239      9.164511 
1 1 1 8  16 29 o 74.01031 6.614572  57.79040       6.817877  68.85733       13.63575  46.72346       13.63575  81.48692 8.366837  66.53369 10.24726  14.95323       13.22914 
1 1 1 8  16 30 o 35.58780 13.72609  11.11540       13.86194  11.11540       13.86194  ?              ?         35.58780 13.72609  ?        ?         ?              ?        
1 1 1 8  16 31 o 109.0016 5.778919  125.9530       8.708141  155.1633       17.41628  96.74277       17.41628  122.4006 7.114458  95.60265 9.108683  26.79799       11.55784 
1 1 1 8  16 32 o 55.51595 15.70805  38.64541       18.22409  38.64541       18.22409  ?              ?         55.51595 15.70805  ?        ?         ?              ?        
1 1 1 8  16 33 o 52.98882 15.85336  36.06043       18.09484  36.06043       18.09484  ?              ?         52.98882 15.85336  ?        ?         ?              ?        
1 1 1 8  16 34 o 29.36500 13.79362  -11.56777      20.87369  -11.56777      20.87369  ?              ?         29.36500 13.79362  ?        ?         ?              ?        
1 1 1 8  17 0  o 276.6973 3.300037  766.2195       18.25640  766.2195       18.25640  766.2195       18.25640  276.6973 3.300037  276.6973 3.300037  0.000000       0.000000 
1 1 1 8  17 1  o 256.0675 1.539251  655.9379       5.573857  648.1184       11.14771  663.7575       11.14771  254.5406 2.189771  257.5943 2.163812  -3.053696      3.078503 
1 1 1 8  17 2  f 301.6065 1.886857  912.7232       8.013429  1010.338       16.02686  815.1079       16.02686  317.7890 2.521619  285.4240 2.807553  32.36505       3.773714 
1 1 1 8  17 3  o 217.6716 1.543969  474.1656       4.749896  493.5045       9.499791  454.8267       9.499791  222.1138 2.138496  213.2294 2.227599  8.884430       3.087939 
1 1 1 8  17 4  o 298.5498 1.951733  891.8817       8.239614  877.0181       16.47923  906.7453       16.47923  296.0605 2.783085  301.0391 2.737058  -4.978607      3.903466 
1 1 1 8  17 5  o 220.7365 1.519014  487.9790       4.733739  520.9698       9.467479  454.9883       9.467479  228.2094 2.074296  213.2636 2.219666  14.94577       3.038029 
1 1 1 8  17 6  o 263.8384 1.697698  696.5383       6.333194  680.1075       12.66639  712.9690       12.66639  260.7246 2.429074  266.9522 2.372408  -6.227570      3.395397 
1 1 1 8  17 7  o 261.6978 1.799955  685.6168       6.656316  717.0403       13.31263  654.1931       13.31263  267.7016 2.486469  255.6940 2.603235  12.00761       3.599911 
1 1 1 8  17 8  o 169.6782 1.415769  288.2734       3.392782  305.4150       6.785565  271.1318       6.785565  174.7294 1.941736  164.6269 2.060891  10.10245       2.831538 
1 1 1 8  17 9  o 217.2694 1.540636  472.2915       4.733739  475.8620       9.467479  468.7210       9.467479  218.0910 2.170534  216.4477 2.187013  1.643341       3.081273 
1 1 1 8  17 10 o 41.09162 4.713639  18.25640       2.504197  26.88376       5.008393  9.629039       5.008393  51.78736 4.835536  30.39587 8.092662  21.39149       9.427279 
1 1 1 8  17 11 o 223.4640 1.779077  499.7245       5.622325  501.1624       11.24465  498.2867       11.24465  223.7857 2.512370  223.1422 2.519615  0.6434631      3.558155 
1 1 1 8  17 12 o 114.5606 1.954436  131.8015       3.150441  116.5502       6.300881  147.0529       6.300881  107.9042 2.919666  121.2171 2.599007  -13.31292      3.908873 
1 1 1 8  17 13 f 112.5795 1.968636  126.8577       3.134285  126.5346       6.268569  127.1809       6.268569  112.4359 2.787618  112.7230 2.780520  -0.2870178     3.937271 
1 1 1 8  17 14 o 53.04412 3.194451  28.25703       2.391104  26.10827       4.782208  30.40579       4.782208  51.01868 4.686723  55.06957 4.341969  -4.050896      6.388902 
1 1 1 8  17 15 f 58.05981 3.592622  33.91167       2.940411  37.02979       5.880823  30.79354       5.880823  60.74509 4.840575  55.37455 5.310042  5.370541       7.185243 
1 1 1 8  17 16 o 159.8032 1.859676  255.7350       4.200588  246.1868       8.401175  265.2833       8.401175  156.8157 2.678678  162.7907 2.580360  -5.975006      3.719351 
1 1 1 8  17 17 o 280.1310 2.255436  785.9784       8.934327  772.9405       17.86865  799.0164       17.86865  277.8039 3.216055  282.4582 3.163062  -4.654236      4.510873 
1 1 1 8  17 18 o 36.35331 6.414017  13.91041       3.295846  12.56945       6.591691  15.25136       6.591691  34.62973 9.313363  38.07689 8.821549  -3.447155      12.82803 
1 1 1 8  17 19 o 50.47163 4.505914  26.09211       3.134285  19.41964       6.268569  32.76458       6.268569  43.86152 7.145865  57.08176 5.490869  -13.22024      9.011827 
1 1 1 8  17 20 o 143.2555 2.186273  205.6834       4.426773  197.7507       8.853546  213.6160       8.853546  140.4868 3.151025  146.0242 3.031534  -5.537415      4.372546 
1 1 1 8  17 21 o 177.2290 1.986861  314.7694       4.976081  328.9060       9.952163  300.6328       9.952163  181.2173 2.745920  173.2408 2.872349  7.976440       3.973722 
1 1 1 8  17 22 o 29.34039 6.577948  4.943769       3.942090  -7.140999      7.884180  17.02854       7.884180  18.62227 8.678095  40.05851 9.887782  -21.43624      13.15590 
1 1 1 8  17 23 o 162.2463 2.127207  263.8938       4.879144  255.7512       9.758288  272.0365       9.758288  159.7369 3.054487  164.7557 2.961443  -5.018723      4.254414 
1 1 1 8  17 24 o 22.91300 7.272953  -4.200588      4.911457  -3.360470      9.822913  -5.040706      9.822913  23.35591 10.39215  22.47010 10.17775  0.8858109      14.54591 
1 1 1 8  17 25 o 23.96057 7.141903  0.8562737      4.152120  -0.6462443     8.304239  2.358792       8.304239  22.87533 9.892216  25.04581 10.30394  -2.170479      14.28381 
1 1 1 8  17 26 o 84.33897 4.689441  72.36320       5.590013  69.56819       11.18003  75.15821       11.18003  82.68196 6.760862  85.99597 6.500319  -3.314011      9.378881 
1 1 1 8  17 27 o 37.26565 8.590504  11.03462       6.220101  26.23752       12.44020  -4.168275      12.44020  48.62121 12.66747  25.91009 11.60699  22.71112       17.18101 
1 1 1 8  17 28 o 57.60251 11.59832  36.54511       12.89257  36.54511       12.89257  ?              ?         57.60251 11.59832  ?        ?         ?              ?        
1 1 1 8  17 29 o 99.18239 5.180377  101.7673       7.254092  95.19180       14.50818  108.3428       14.50818  95.86752 7.566788  102.4973 7.077352  -6.629738      10.36075 
1 1 1 8  17 30 o 58.85671 11.91768  39.03315       13.53882  39.03315       13.53882  ?              ?         58.85671 11.91768  ?        ?         ?              ?        
1 1 1 8  17 31 o 126.1061 5.202410  166.1009       9.273605  171.7717       18.54721  160.4301       18.54721  128.3545 7.224992  123.8577 7.487308  4.496849       10.40482 
1 1 1 8  17 32 o 32.92453 14.19385  4.459085       16.99622  4.459085       16.99622  ?              ?         32.92453 14.19385  ?        ?         ?              ?        
1 1 1 8  17 33 f 28.48900 13.47016  -14.24969      20.48594  -14.24969      20.48594  ?              ?         28.48900 13.47016  ?        ?         ?              ?        
1 1 1 8  17 34 o 41.81915 16.40297  21.93999       19.96895  21.93999       19.96895  ?              ?         41.81915 16.40297  ?        ?         ?              ?        
1 1 1 8  18 0  o 135.1647 2.428190  182.9194       6.559380  182.9194       6.559380  182.9194       6.559380  135.1647 2.428190  135.1647 2.428190  0.000000       0.000000 
1 1 1 8  18 1  o 81.38948 1.558072  66.27236       1.793328  66.82166       3.586656  65.72305       3.586656  81.72694 2.194292  81.05202 2.212564  0.6749191      3.116145 
1 1 1 8  18 2  o 179.4190 1.331111  322.0720       3.376626  313.5254       6.753253  330.6186       6.753253  177.0372 1.907297  181.8007 1.857323  -4.763474      2.662223 
1 1 1 8  18 3  o 204.1072 1.438479  416.7629       4.152120  414.0487       8.304239  419.4771       8.304239  203.4423 2.040932  204.7721 2.027678  -1.329803      2.876957 
1 1 1 8  18 4  o 167.2222 1.359582  279.7430       3.215065  283.1842       6.430130  276.3017       6.430130  168.2512 1.910872  166.1933 1.934534  2.057892       2.719164 
1 1 1 8  18 5  o 121.8452 1.200336  148.5231       2.067982  151.8028       4.135963  145.2434       4.135963  123.1911 1.678678  120.4994 1.716176  2.691681       2.400671 
1 1 1 8  18 6  f 271.5510 1.750376  737.9302       6.720941  752.9715       13.44188  722.8889       13.44188  274.3206 2.450032  268.7815 2.500522  5.539032       3.500752 
1 1 1 8  18 7  o 122.8738 1.266258  151.1727       2.197231  141.8506       4.394461  160.4948       4.394461  119.0804 1.845165  126.6671 1.734649  -7.586700      2.532517 
1 1 1 8  18 8  o 54.51258 2.182705  29.77570       1.680235  27.91775       3.360470  31.63366       3.360470  52.80843 3.181756  56.21673 2.988853  -3.408302      4.365410 
1 1 1 8  18 9  o 249.6728 1.638119  623.7712       5.783886  618.4235       11.56777  629.1188       11.56777  248.6018 2.326566  250.7437 2.306693  -2.141891      3.276239 
1 1 1 8  18 10 o 121.0590 1.805129  146.8105       3.085816  156.0680       6.171633  137.5531       6.171633  124.8825 2.470976  117.2354 2.632154  7.647064       3.610257 
1 1 1 8  18 11 o 135.2605 1.709734  183.3395       3.263534  197.1368       6.527067  169.5422       6.527067  140.3608 2.325104  130.1602 2.507320  10.20055       3.419468 
1 1 1 8  18 12 o 264.5500 2.016967  700.7065       7.544902  686.4084       15.08980  715.0047       15.08980  261.8476 2.881410  267.2523 2.823138  -5.404694      4.033935 
1 1 1 8  18 13 o 256.0793 2.129408  656.9396       7.706463  684.7604       15.41293  629.1188       15.41293  261.5113 2.946895  250.6472 3.074626  10.86414       4.258816 
1 1 1 8  18 14 o 32.37199 5.994270  10.97000       2.827319  13.89425       5.654637  8.045741       5.654637  36.39038 7.986962  28.35360 8.940557  8.036783       11.98854 
1 1 1 8  18 15 o 231.9876 1.882050  538.9516       6.171633  519.5804       12.34327  558.3228       12.34327  227.8126 2.709083  236.1627 2.613297  -8.350113      3.764101 
1 1 1 8  18 16 o 247.2441 2.168846  612.4619       7.577214  583.7202       15.15443  641.2036       15.15443  241.4317 3.138450  253.0565 2.994277  -11.62482      4.337691 
1 1 1 8  18 17 o 159.9220 1.800301  256.0420       4.071339  252.5200       8.142678  259.5640       8.142678  158.8208 2.563480  161.0231 2.528419  -2.202332      3.600601 
1 1 1 8  18 18 o 305.1763 2.089359  932.9991       9.015107  909.0396       18.03021  956.9586       18.03021  301.2507 2.992559  309.1018 2.916550  -7.851044      4.178717 
1 1 1 8  18 19 o 167.2477 1.762307  280.0661       4.168275  279.7592       8.336551  280.3731       8.336551  167.1559 2.493646  167.3394 2.490911  -0.1835480     3.524614 
1 1 1 8  18 20 o 123.4593 2.263925  153.0145       3.942090  140.0735       7.884180  165.9555       7.884180  118.2183 3.334585  128.7003 3.062999  -10.48203      4.527850 
1 1 1 8  18 21 o 59.19097 4.490021  35.80193       3.683592  43.91230       7.367185  27.69157       7.367185  66.04198 5.577652  52.33995 7.037822  13.70203       8.980042 
1 1 1 8  18 22 o 82.01719 3.574572  67.80719       4.135963  62.36257       8.271927  73.25179       8.271927  78.69800 5.255488  85.33638 4.846659  -6.638382      7.149144 
1 1 1 8  18 23 f 109.6883 2.776056  120.9931       4.297524  129.8628       8.595049  112.1234       8.595049  113.7315 3.778659  105.6452 4.067884  8.086281       5.552112 
1 1 1 8  18 24 o 121.9141 2.843889  149.5409       4.895300  159.2992       9.790600  139.7826       9.790600  125.9162 3.887744  117.9120 4.151657  8.004250       5.687778 
1 1 1 8  18 25 o 193.0561 2.202176  374.1916       6.010072  362.1230       12.02014  386.2602       12.02014  189.9304 3.164355  196.1818 3.063522  -6.251343      4.404351 
1 1 1 8  18 26 o 47.41356 7.562022  24.37956       5.169954  15.05749       10.33991  33.70164       10.33991  37.77717 12.10843  57.04995 9.062155  -19.27278      15.12404 
1 1 1 8  18 27 o 44.76127 13.35957  22.36005       12.86026  22.36005       12.86026  ?              ?         44.76127 13.35957  ?        ?         ?              ?        
1 1 1 8  18 28 o 53.82644 13.00332  33.02308       13.86194  33.02308       13.86194  ?              ?         53.82644 13.00332  ?        ?         ?              ?        
1 1 1 8  18 29 o 45.73413 13.95362  24.13722       13.92656  24.13722       13.92656  ?              ?         45.73413 13.95362  ?        ?         ?              ?        
1 1 1 8  18 30 o 22.87737 10.95801  -16.28536      14.24969  -16.28536      14.24969  ?              ?         22.87737 10.95801  ?        ?         ?              ?        
1 1 1 8  18 31 o 79.14037 10.20725  68.30801       16.15611  68.30801       16.15611  ?              ?         79.14037 10.20725  ?        ?         ?              ?        
1 1 1 8  18 32 o 50.71191 15.50866  33.12002       17.19010  33.12002       17.19010  ?              ?         50.71191 15.50866  ?        ?         ?              ?        
1 1 1 8  18 33 o 29.04285 13.74238  -12.79564      21.35837  -12.79564      21.35837  ?              ?         29.04285 13.74238  ?        ?         ?              ?        
1 1 1 8  19 0  o 106.3304 2.510159  113.2866       5.331515  113.2866       5.331515  113.2866       5.331515  106.3304 2.510159  106.3304 2.510159  0.000000       0.000000 
1 1 1 8  19 1  o 126.8923 1.324262  161.1410       2.374948  154.5816       4.749896  167.7004       4.749896  124.3077 1.910539  129.4770 1.834263  -5.169243      2.648524 
1 1 1 8  19 2  o 80.26672 1.466753  64.47903       1.664079  62.03945       3.328158  66.91860       3.328158  78.74706 2.113195  81.78639 2.034665  -3.039330      2.933506 
1 1 1 8  19 3  o 134.9265 1.290333  184.0342       2.423416  221.4356       4.846832  146.6328       4.846832  148.7865 1.628788  121.0666 2.001721  27.71981       2.580666 
1 1 1 8  19 4  o 200.7684 1.502453  403.3210       4.265213  394.9198       8.530425  411.7222       8.530425  198.6762 2.146816  202.8607 2.102533  -4.184509      3.004907 
1 1 1 8  19 5  o 215.8982 1.545835  466.5237       4.717583  483.1646       9.435166  449.8830       9.435166  219.7521 2.146776  212.0444 2.224810  7.707687       3.091670 
1 1 1 8  19 6  o 152.5307 1.425051  232.9872       3.069660  218.7214       6.139321  247.2531       6.139321  147.8543 2.076138  157.2071 1.952622  -9.352768      2.850102 
1 1 1 8  19 7  o 109.2814 1.454390  119.5552       2.245699  113.7067       4.491398  125.4037       4.491398  106.6055 2.106551  111.9573 2.005853  -5.351791      2.908780 
1 1 1 8  19 8  o 110.5584 1.643491  122.3340       2.568821  125.9207       5.137642  118.7474       5.137642  112.1805 2.289901  108.9363 2.358094  3.244133       3.286982 
1 1 1 8  19 9  o 203.5303 1.526731  414.4849       4.394461  413.4348       8.788922  415.5351       8.788922  203.2723 2.161859  203.7883 2.156385  -0.5159760     3.053463 
1 1 1 8  19 10 o 184.1184 1.805651  339.3105       4.701427  335.9178       9.402855  342.7033       9.402855  183.1971 2.566322  185.0398 2.540766  -1.842728      3.611302 
1 1 1 8  19 11 o 150.9048 1.675578  228.1404       3.570500  242.5678       7.140999  213.7130       7.140999  155.6852 2.293411  146.1246 2.443463  9.560593       3.351156 
1 1 1 8  19 12 o 38.84398 5.355630  15.78452       2.859631  20.35670       5.719262  11.21234       5.719262  44.97917 6.357678  32.70879 8.620385  12.27038       10.71126 
1 1 1 8  19 13 o 181.7191 1.773057  330.5701       4.556022  336.4994       9.112044  324.6408       9.112044  183.3506 2.484869  180.0877 2.529891  3.262894       3.546113 
1 1 1 8  19 14 o 128.5966 2.134097  165.6970       3.877466  174.0013       7.754931  157.3928       7.754931  131.8254 2.941365  125.3678 3.092872  6.457581       4.268195 
1 1 1 8  19 15 o 31.50807 5.060751  10.27528       2.455728  3.263534       4.911457  17.28703       4.911457  21.54913 8.208121  41.46701 5.922125  -19.91789      10.12150 
1 1 1 8  19 16 o 88.91353 2.740473  79.34264       3.441251  74.57659       6.882501  84.10870       6.882501  86.23336 3.990626  91.59369 3.757083  -5.360329      5.480946 
1 1 1 8  19 17 o 210.9255 1.868580  445.4885       5.573857  445.5208       11.14771  445.4562       11.14771  210.9332 2.642475  210.9178 2.642668  0.1533508E-01  3.737160 
1 1 1 8  19 18 o 186.3813 2.053533  348.0025       5.412295  342.7356       10.82459  353.2694       10.82459  184.9683 2.926066  187.7942 2.882035  -2.825897      4.107066 
1 1 1 8  19 19 o 131.2621 1.932998  172.6118       3.586656  178.5896       7.173312  166.6341       7.173312  133.5391 2.685846  128.9851 2.780675  4.554062       3.865996 
1 1 1 8  19 20 o 149.2237 2.284416  223.3905       4.814519  236.6223       9.629039  210.1586       9.629039  153.6573 3.133285  144.7901 3.325171  8.867126       4.568833 
1 1 1 8  19 21 o 41.46263 6.601153  18.04637       4.281368  31.43978       8.562737  4.652959       8.562737  55.64808 7.693650  27.27718 10.72887  28.37089       13.20231 
1 1 1 8  19 22 o 36.84259 6.171449  12.98951       3.974402  26.98070       7.948804  -1.001679      7.948804  51.51303 7.715334  22.17216 9.634353  29.34087       12.34290 
1 1 1 8  19 23 f 83.77182 4.520898  72.52477       5.186110  51.99035       10.37222  93.05917       10.37222  71.51567 7.251712  96.02798 5.400624  -24.51231      9.041796 
1 1 1 8  19 24 o 233.8696 2.101974  549.0653       6.947125  525.1704       13.89425  572.9601       13.89425  228.7610 3.036849  238.9782 2.907012  -10.21719      4.203947 
1 1 1 8  19 25 o 33.24504 8.803078  9.467479       5.590013  8.691985       11.18003  10.24297       11.18003  32.61882 12.39583  33.87127 12.50280  -1.252453      17.60616 
1 1 1 8  19 26 o 40.17824 8.323132  16.77004       5.573857  27.62694       11.14771  5.913135       11.14771  50.03388 11.39193  30.32260 12.13763  19.71128       16.64626 
1 1 1 8  19 27 o 114.6445 4.082287  134.5158       6.575536  151.8674       13.15107  117.1641       13.15107  122.2121 5.380431  107.0769 6.140948  15.13519       8.164575 
1 1 1 8  19 28 o 54.16971 11.28729  32.69996       11.82627  32.69996       11.82627  ?              ?         54.16971 11.28729  ?        ?         ?              ?        
1 1 1 8  19 29 o 107.5383 5.530291  120.9608       8.401175  127.2778       16.80235  114.6437       16.80235  110.4754 7.604568  104.6012 8.031627  5.874222       11.06058 
1 1 1 8  19 30 o 115.3318 8.124856  140.5581       18.74108  140.5581       18.74108  ?              ?         115.3318 8.124856  ?        ?         ?              ?        
1 1 1 8  19 31 o 77.37317 11.94380  68.17876       18.48259  68.17876       18.48259  ?              ?         77.37317 11.94380  ?        ?         ?              ?        
1 1 1 8  19 32 o 38.86516 15.00578  17.06085       16.57616  17.06085       16.57616  ?              ?         38.86516 15.00578  ?        ?         ?              ?        
1 1 1 8  19 33 o 30.64032 13.69928  1.744860       17.25472  1.744860       17.25472  ?              ?         30.64032 13.69928  ?        ?         ?              ?        
1 1 1 8  20 0  o 36.59465 6.355285  14.44356       4.265213  14.44356       4.265213  14.44356       4.265213  36.59465 6.355285  36.59465 6.355285  0.000000       0.000000 
1 1 1 8  20 1  o 63.47879 1.942769  40.56799       1.728703  46.75578       3.457407  34.38020       3.457407  68.35269 2.529094  58.60489 2.949760  9.747803       3.885537 
1 1 1 8  20 2  o 187.0876 1.428870  350.1836       3.780529  350.4906       7.561058  349.8766       7.561058  187.1697 2.019841  187.0056 2.021613  0.1640625      2.857739 
1 1 1 8  20 3  o 29.69759 4.408623  9.257450       1.841796  13.05413       3.683592  5.460764       3.683592  36.07633 5.105276  23.31884 7.188878  12.75748       8.817245 
1 1 1 8  20 4  o 49.05086 2.479784  24.62191       1.664079  31.76291       3.328158  17.48091       3.328158  56.33004 2.954159  41.77168 3.983749  14.55835       4.959568 
1 1 1 8  20 5  o 253.4735 1.812709  643.2070       6.494755  666.4395       12.98951  619.9744       12.98951  258.0564 2.516797  248.8907 2.609481  9.165634       3.625418 
1 1 1 8  20 6  o 207.4275 1.586270  430.5602       4.652959  424.8087       9.305918  436.3119       9.305918  206.0411 2.258268  208.8139 2.228281  -2.772797      3.172539 
1 1 1 8  20 7  o 186.5230 1.503847  348.6326       3.958246  375.1771       7.916492  322.0881       7.916492  193.6386 2.044141  179.4074 2.206289  14.23120       3.007694 
1 1 1 8  20 8  o 25.06618 5.015878  6.349350       1.954889  9.144357       3.909778  3.554343       3.909778  29.55777 6.757975  20.57460 7.413898  8.983171       10.03176 
1 1 1 8  20 9  o 118.5778 1.457132  140.8490       2.439572  150.0902       4.879144  131.6077       4.879144  122.4745 1.991901  114.6811 2.127266  7.793442       2.914263 
1 1 1 8  20 10 o 210.6477 1.909344  444.2768       5.686950  453.8896       11.37390  434.6639       11.37390  212.9294 2.670814  208.3660 2.729308  4.563477       3.818687 
1 1 1 8  20 11 o 106.2052 2.226898  112.9796       3.344314  115.0315       6.688628  110.9278       6.688628  107.1711 3.120537  105.2392 3.177822  1.931946       4.453796 
1 1 1 8  20 12 o 28.64096 6.194479  7.286405       3.118129  13.79731       6.236257  0.7754931      6.236257  36.22279 8.703646  21.05913 8.816624  15.16365       12.38896 
1 1 1 8  20 13 o 160.1870 1.933953  256.9952       4.378305  267.6744       8.756610  246.3160       8.756610  163.5203 2.677530  156.8536 2.791332  6.666702       3.867907 
1 1 1 8  20 14 o 150.9678 1.831544  228.2050       3.909778  223.6651       7.819556  232.7449       7.819556  149.4642 2.615862  152.4714 2.564270  -3.007187      3.663088 
1 1 1 8  20 15 f 183.0512 1.931670  335.9178       4.992237  313.5577       9.984474  358.2779       9.984474  176.9436 2.821372  189.1588 2.639178  -12.21518      3.863340 
1 1 1 8  20 16 o 105.9075 2.266387  112.4304       3.392782  108.3105       6.785565  116.5502       6.785565  103.9625 3.263468  107.8525 3.145762  -3.889999      4.532774 
1 1 1 8  20 17 o 34.26914 7.115687  11.45468       4.039027  18.99958       8.078053  3.909778       8.078053  42.35725 9.734059  26.18104 10.38172  16.17621       14.23137 
1 1 1 8  20 18 o 88.15062 2.813375  78.69640       3.457407  63.52581       6.914814  93.86698       6.914814  79.54570 4.346441  96.75555 3.573342  -17.20985      5.626751 
1 1 1 8  20 19 o 25.79641 7.395469  2.488040       4.297524  -0.7754931     8.595049  5.751574       8.595049  23.29172 10.06800  28.30110 10.83546  -5.009382      14.79094 
1 1 1 8  20 20 o 110.4632 2.399380  122.3987       3.748217  121.5909       7.496434  123.2065       7.496434  110.0976 3.404449  110.8289 3.381986  -0.7312927     4.798760 
1 1 1 8  20 21 o 38.96381 7.798946  16.15611       4.491398  16.38229       8.982796  15.92992       8.982796  39.21284 11.00672  38.71477 11.05198  0.4980698      15.59789 
1 1 1 8  20 22 o 92.54295 3.395755  86.28976       4.442930  88.66472       8.885859  83.91483       8.885859  93.82611 4.735281  91.25980 4.868441  2.566315       6.791510 
1 1 1 8  20 23 o 146.1483 2.574040  214.8116       5.315359  204.3424       10.63072  225.2808       10.63072  142.5666 3.728335  149.7299 3.549964  -7.163376      5.148080 
1 1 1 8  20 24 o 131.7887 3.061390  175.1484       5.703105  181.2392       11.40621  169.0575       11.40621  134.0995 4.252891  129.4778 4.404697  4.621689       6.122780 
1 1 1 8  20 25 o 48.83245 7.439751  26.47986       5.541545  44.94629       11.08309  8.013429       11.08309  65.86051 8.414062  31.80439 12.27205  34.05612       14.87950 
1 1 1 8  20 26 o 113.7709 3.713372  132.1246       5.929292  150.5749       11.85858  113.6744       11.85858  121.8794 4.864883  105.6624 5.611545  16.21704       7.426744 
1 1 1 8  20 27 o 115.8116 3.934571  137.7954       6.365506  162.0457       12.73101  113.5451       12.73101  126.2813 5.040735  105.3419 6.042714  20.93946       7.869143 
1 1 1 8  20 28 o 26.48259 12.13512  -7.011751      14.63743  -7.011751      14.63743  ?              ?         26.48259 12.13512  ?        ?         ?              ?        
1 1 1 8  20 29 o 42.42990 14.64896  21.06756       15.12212  21.06756       15.12212  ?              ?         42.42990 14.64896  ?        ?         ?              ?        
1 1 1 8  20 30 o 54.07418 15.35508  37.15905       17.38397  37.15905       17.38397  ?              ?         54.07418 15.35508  ?        ?         ?              ?        
1 1 1 8  20 31 o 82.61407 13.14171  80.48972       21.71381  80.48972       21.71381  ?              ?         82.61407 13.14171  ?        ?         ?              ?        
1 1 1 8  20 32 o 54.66963 16.46990  41.71507       19.48426  41.71507       19.48426  ?              ?         54.66963 16.46990  ?        ?         ?              ?        
1 1 1 8  21 0  o 185.2889 2.660650  343.7050       9.855226  343.7050       9.855226  343.7050       9.855226  185.2889 2.660650  185.2889 2.660650  0.000000       0.000000 
1 1 1 8  21 1  o 195.8414 1.406461  383.8691       3.893622  397.0848       7.787243  370.6534       7.787243  199.2155 1.954478  192.4673 2.023004  6.748169       2.812922 
1 1 1 8  21 2  o 153.4298 1.452585  235.6207       3.150441  227.4780       6.300881  243.7634       6.300881  150.7762 2.089482  156.0833 2.018435  -5.307098      2.905170 
1 1 1 8  21 3  o 81.24287 1.795940  66.66010       2.035670  79.19724       4.071339  54.12296       4.071339  88.95871 2.288331  73.52703 2.768600  15.43168       3.591881 
1 1 1 8  21 4  o 83.03369 1.693398  69.03505       1.987201  66.14310       3.974402  71.92699       3.974402  81.29227 2.444515  84.77512 2.344085  -3.482857      3.386796 
1 1 1 8  21 5  o 279.9443 1.840752  784.5728       7.286404  768.4813       14.57281  800.6644       14.57281  277.0703 2.629804  282.8184 2.576355  -5.748108      3.681504 
1 1 1 8  21 6  o 124.2357 1.472041  154.5009       2.584977  148.7654       5.169954  160.2363       5.169954  121.9275 2.120094  126.5440 2.042749  -4.616570      2.944083 
1 1 1 8  21 7  o 22.43112 5.075658  4.685272       1.922577  2.197231       3.845154  7.173312       3.845154  18.61145 7.218678  26.25079 7.137219  -7.639345      10.15132 
1 1 1 8  21 8  o 220.4268 1.617275  486.3311       5.040706  476.1205       10.08141  496.5418       10.08141  218.1107 2.311077  222.7429 2.263015  -4.632217      3.234550 
1 1 1 8  21 9  o 170.9358 1.891505  292.5225       4.572178  296.6261       9.144357  288.4188       9.144357  172.1361 2.656141  169.7354 2.693709  2.400711       3.783009 
1 1 1 8  21 10 o 147.2233 1.808123  216.9603       3.764373  214.1653       7.528745  219.7554       7.528745  146.2741 2.573506  148.1726 2.540533  -1.898483      3.616247 
1 1 1 8  21 11 o 74.76636 3.217197  56.35250       3.376626  64.20437       6.753253  48.50064       6.753253  80.01729 4.219871  69.51542 4.857378  10.50187       6.434394 
1 1 1 8  21 12 o 137.4340 1.721925  189.1718       3.344314  180.8515       6.688628  197.4922       6.688628  134.4069 2.488201  140.4610 2.380956  -6.054092      3.443849 
1 1 1 8  21 13 o 177.4927 1.969554  315.4965       4.943769  317.2736       9.887537  313.7193       9.887537  177.9933 2.777503  176.9921 2.793215  1.001251       3.939108 
1 1 1 8  21 14 o 70.35196 3.656321  49.77697       3.635124  51.95804       7.270248  47.59590       7.270248  71.90208 5.055659  68.80184 5.283469  3.100235       7.312643 
1 1 1 8  21 15 o 109.7386 2.618263  120.9285       4.055182  112.0911       8.110365  129.7658       8.110365  105.7120 3.836066  113.7652 3.564521  -8.053139      5.236526 
1 1 1 8  21 16 o 25.34575 7.206744  2.084138       4.135963  6.785565       8.271927  -2.617289      8.271927  28.99312 10.74401  21.69838 9.608068  7.294744       14.41349 
1 1 1 8  21 17 o 59.85132 4.714631  36.17353       3.990559  36.02812       7.981117  36.31893       7.981117  59.72984 6.681013  59.97279 6.653949  -0.2429466     9.429262 
1 1 1 8  21 18 o 132.3940 2.655770  176.1824       4.959925  161.7873       9.919850  190.5774       9.919850  126.9576 3.906758  137.8305 3.598569  -10.87291      5.311540 
1 1 1 8  21 19 o 131.2360 2.324296  172.7411       4.313681  171.2870       8.627361  174.1951       8.627361  130.6821 3.300898  131.7900 3.273147  -1.107971      4.648593 
1 1 1 8  21 20 o 156.4041 2.069263  245.4274       4.572178  232.4864       9.144357  258.3685       9.144357  152.2671 3.002735  160.5412 2.847978  -8.274094      4.138526 
1 1 1 8  21 21 f 32.23204 7.330777  10.53378       3.812841  11.98783       7.625682  9.079732       7.625682  33.87009 10.32365  30.59399 10.41074  3.276098       14.66155 
1 1 1 8  21 22 o 65.17802 4.849795  44.00924       4.345993  32.37684       8.691985  55.64163       8.691985  56.25446 7.725596  74.10158 5.864913  -17.84711      9.699590 
1 1 1 8  21 23 o 108.8156 3.231562  119.7168       4.959925  129.6366       9.919850  109.7969       9.919850  113.3737 4.374847  104.2575 4.757381  9.116211       6.463124 
1 1 1 8  21 24 o 142.4499 3.080600  204.9563       6.203945  198.9140       12.40789  210.9987       12.40789  140.3290 4.421001  144.5708 4.291286  -4.241776      6.161200 
1 1 1 8  21 25 o 48.19328 11.36765  25.88208       10.79228  25.88208       10.79228  ?              ?         48.19328 11.36765  ?        ?         ?              ?        
1 1 1 8  21 26 o 65.67564 10.67633  46.27109       14.02350  46.27109       14.02350  ?              ?         65.67564 10.67633  ?        ?         ?              ?        
1 1 1 8  21 27 o 21.07831 10.16242  -16.99622      12.76332  -16.99622      12.76332  ?              ?         21.07831 10.16242  ?        ?         ?              ?        
1 1 1 8  21 28 o 72.53794 9.087233  56.32019       13.18338  56.32019       13.18338  ?              ?         72.53794 9.087233  ?        ?         ?              ?        
1 1 1 8  21 29 o 28.07848 12.80931  -5.073017      16.09148  -5.073017      16.09148  ?              ?         28.07848 12.80931  ?        ?         ?              ?        
1 1 1 8  21 30 o 46.13614 16.33367  27.43307       18.90265  27.43307       18.90265  ?              ?         46.13614 16.33367  ?        ?         ?              ?        
1 1 1 8  21 31 o 34.82382 15.26747  7.140999       20.32438  7.140999       20.32438  ?              ?         34.82382 15.26747  ?        ?         ?              ?        
1 1 1 8  22 0  o 266.5789 3.583225  711.7411       19.09652  711.7411       19.09652  711.7411       19.09652  266.5789 3.583225  266.5789 3.583225  0.000000       0.000000 
1 1 1 8  22 1  o 123.1768 1.395216  152.1098       2.423416  138.7810       4.846832  165.4385       4.846832  117.7663 2.057817  128.5872 1.884648  -10.82085      2.790432 
1 1 1 8  22 2  o 293.3036 1.866934  861.5891       7.738775  897.8273       15.47755  825.3508       15.47755  299.4812 2.584061  287.1260 2.695255  12.35519       3.733868 
1 1 1 8  22 3  o 141.2215 1.553449  199.6087       3.101973  195.3273       6.203945  203.8901       6.203945  139.7057 2.220362  142.7374 2.173203  -3.031677      3.106899 
1 1 1 8  22 4  o 92.91902 1.738395  86.58058       2.278011  94.02854       4.556022  79.13261       4.556022  96.92679 2.350239  88.91125 2.562118  8.015541       3.476791 
1 1 1 8  22 5  o 173.0886 1.544901  299.8735       3.780529  308.3878       7.561058  291.3592       7.561058  175.5481 2.153557  170.6291 2.215641  4.919022       3.089802 
1 1 1 8  22 6  o 288.3399 2.061088  832.6535       8.401175  805.3173       16.80235  859.9896       16.80235  283.5996 2.962337  293.0801 2.866512  -9.480499      4.122175 
1 1 1 8  22 7  o 39.71739 3.315523  15.84914       1.857952  17.09316       3.715904  14.60512       3.715904  41.28348 4.500474  38.15130 4.869958  3.132175       6.631045 
1 1 1 8  22 8  o 21.24993 5.441631  3.312002       2.213387  5.945447       4.426773  0.6785564      4.426773  24.59613 7.926624  17.90372 7.457482  6.692406       10.88326 
1 1 1 8  22 9  o 178.6196 1.934820  319.8263       4.879144  298.3064       9.758288  341.3463       9.758288  172.5957 2.826922  184.6436 2.642466  -12.04793      3.869640 
1 1 1 8  22 10 o 174.2499 1.925855  304.5588       4.733739  279.5330       9.467479  329.5846       9.467479  167.0689 2.833405  181.4309 2.609114  -14.36201      3.851709 
1 1 1 8  22 11 o 107.2571 1.993735  115.2900       3.021192  109.3768       6.042384  121.2031       6.042384  104.5006 2.891076  110.0137 2.746197  -5.513031      3.987470 
1 1 1 8  22 12 o 34.89105 6.765690  12.69870       3.538188  16.73773       7.076375  8.659673       7.076375  39.81326 9.084182  29.96884 10.02875  9.844414       13.53138 
1 1 1 8  22 13 o 39.48350 5.410537  16.59232       2.924255  23.23248       5.848510  9.952163       5.848510  48.01590 6.090182  30.95110 8.944571  17.06479       10.82107 
1 1 1 8  22 14 o 105.6776 2.637267  112.2850       3.925934  100.8464       7.851868  123.7235       7.851868  100.2657 3.915532  111.0896 3.534024  -10.82397      5.274535 
1 1 1 8  22 15 o 139.2720 2.027034  194.3741       3.990559  187.4755       7.981117  201.2728       7.981117  136.7953 2.917175  141.7487 2.815235  -4.953369      4.054067 
1 1 1 8  22 16 o 150.2118 2.342442  226.2178       4.976081  225.8947       9.952163  226.5409       9.952163  150.1042 3.315084  150.3193 3.310340  -0.2151031     4.684884 
1 1 1 8  22 17 o 78.92847 4.168693  62.87957       4.652959  63.55812       9.305918  62.20101       9.305918  79.35831 5.863228  78.49861 5.927441  0.8597031      8.337386 
1 1 1 8  22 18 o 53.25854 7.137191  31.16513       5.169954  46.62653       10.33991  15.70374       10.33991  67.72359 7.633904  38.79350 12.06157  28.93010       14.27438 
1 1 1 8  22 19 o 59.57896 5.942434  36.41587       4.976081  31.85984       9.952163  40.97189       9.952163  55.75544 8.924835  63.40248 7.848402  -7.647038      11.88487 
1 1 1 8  22 20 o 44.70943 6.600966  21.35837       4.039027  22.48930       8.078053  20.22745       8.078053  45.98145 9.107935  43.43741 9.557015  2.544044       13.20193 
1 1 1 8  22 21 o 97.92635 3.051731  96.98511       4.200588  84.75494       8.401175  109.2153       8.401175  91.68178 4.581704  104.1709 4.032400  -12.48915      6.103463 
1 1 1 8  22 22 o 35.03019 7.831713  12.48867       4.556022  18.03021       9.112044  6.947125       9.112044  40.62580 10.96091  29.43458 11.18934  11.19122       15.66343 
1 1 1 8  22 23 o 151.1018 2.829594  230.3376       6.042384  220.5309       12.08477  240.1444       12.08477  147.8568 4.086648  154.3469 3.914808  -6.490158      5.659188 
1 1 1 8  22 24 o 90.84307 4.741321  84.80341       6.090852  85.88586       12.18170  83.72095       12.18170  91.43885 6.661121  90.24729 6.749070  1.191559       9.482641 
1 1 1 8  22 25 o 30.30565 13.05997  1.712547       14.37893  1.712547       14.37893  ?              ?         30.30565 13.05997  ?        ?         ?              ?        
1 1 1 8  22 26 o 75.24463 8.652991  59.74528       13.02182  59.74528       13.02182  ?              ?         75.24463 8.652991  ?        ?         ?              ?        
1 1 1 8  22 27 o 80.69855 8.909042  69.53588       14.37893  69.53588       14.37893  ?              ?         80.69855 8.909042  ?        ?         ?              ?        
1 1 1 8  22 28 o 32.10764 13.71425  5.008393       15.60680  5.008393       15.60680  ?              ?         32.10764 13.71425  ?        ?         ?              ?        
1 1 1 8  22 29 o 63.07993 12.35001  46.91733       15.02518  46.91733       15.02518  ?              ?         63.07993 12.35001  ?        ?         ?              ?        
1 1 1 8  22 30 o 71.77969 11.23145  59.29291       16.12379  59.29291       16.12379  ?              ?         71.77969 11.23145  ?        ?         ?              ?        
1 1 1 8  23 0  o 127.4297 2.703218  162.6920       6.882501  162.6920       6.882501  162.6920       6.882501  127.4297 2.703218  127.4297 2.703218  0.000000       0.000000 
1 1 1 8  23 1  o 74.91429 1.916479  56.38481       2.019513  49.66387       4.039027  63.10575       4.039027  70.42854 2.867465  79.40005 2.543466  -8.971512      3.832959 
1 1 1 8  23 2  o 30.83436 4.649416  9.984474       1.971045  8.142678       3.942090  11.82627       3.942090  27.88773 7.058088  33.78099 6.054062  -5.893257      9.298832 
1 1 1 8  23 3  o 177.2127 1.444127  314.2686       3.618968  318.5661       7.237936  309.9711       7.237936  178.4252 2.028283  176.0002 2.056230  2.425064       2.888255 
1 1 1 8  23 4  o 129.7030 1.588040  168.5567       2.908099  179.7205       5.816198  157.3928       5.816198  134.0066 2.170116  125.3994 2.319070  8.607246       3.176080 
1 1 1 8  23 5  o 24.58231 4.937611  5.218422       2.181074  11.30927       4.362149  -0.8724298     4.362149  32.88364 6.857539  16.28097 7.105926  16.60267       9.875222 
1 1 1 8  23 6  o 198.6957 1.471979  395.1299       4.135963  389.9115       8.271927  400.3483       8.271927  197.3825 2.095405  200.0089 2.067890  -2.626358      2.943959 
1 1 1 8  23 7  o 135.0194 1.616108  182.4832       3.085816  180.9484       6.171633  184.0181       6.171633  134.4510 2.295123  135.5878 2.275881  -1.136749      3.232216 
1 1 1 8  23 8  o 93.35225 2.021792  87.35608       2.665757  92.44525       5.331515  82.26690       5.331515  96.07803 2.774576  90.62646 2.941478  5.451576       4.043583 
1 1 1 8  23 9  o 45.75853 5.410376  21.95615       3.328158  28.11163       6.656316  15.80067       6.656316  52.81418 6.301637  38.70287 8.796479  14.11131       10.82075 
1 1 1 8  23 10 o 244.6411 1.952075  599.4562       6.753253  607.2758       13.50651  591.6366       13.50651  246.2392 2.742557  243.0429 2.778626  3.196335       3.904149 
1 1 1 8  23 11 o 175.0582 2.159604  307.6123       5.331515  281.0840       10.66303  334.1406       10.66303  167.4812 3.183352  182.6352 2.919216  -15.15401      4.319207 
1 1 1 8  23 12 o 192.8784 1.949457  372.7052       5.315359  385.0646       10.63072  360.3458       10.63072  196.0824 2.710779  189.6745 2.802359  6.407883       3.898915 
1 1 1 8  23 13 o 83.27119 3.472619  69.72975       4.087495  72.21780       8.174990  67.24172       8.174990  84.76513 4.822142  81.77726 4.998327  2.987869       6.945238 
1 1 1 8  23 14 o 70.85383 3.378062  50.55246       3.376626  54.60764       6.753253  46.49727       6.753253  73.71548 4.580620  67.99217 4.966198  5.723312       6.756124 
1 1 1 8  23 15 o 98.77301 3.312432  98.66534       4.588334  84.07639       9.176668  113.2543       9.176668  91.38792 5.020723  106.1581 4.322170  -14.77020      6.624864 
1 1 1 8  23 16 o 103.3661 2.724645  107.4381       3.974402  115.5162       7.948804  99.36006       7.948804  107.2736 3.704922  99.45857 3.996038  7.814995       5.449291 
1 1 1 8  23 17 o 78.01044 4.266951  61.58708       4.701427  65.14143       9.402855  58.03273       9.402855  80.28856 5.855663  75.73232 6.207954  4.556244       8.533902 
1 1 1 8  23 18 o 110.6880 3.230511  123.3842       5.056861  122.6572       10.11372  124.1112       10.11372  110.3596 4.582167  111.0164 4.555057  -0.6568375     6.461021 
1 1 1 8  23 19 o 102.2639 3.819676  107.9390       5.347671  77.22619       10.69534  138.6517       10.69534  87.24743 6.129317  117.2803 4.559736  -30.03285      7.639353 
1 1 1 8  23 20 o 50.39018 6.821361  27.64310       5.735418  58.00043       11.47084  -2.714226      11.47084  75.23064 7.623780  25.54972 11.31379  49.68092       13.64272 
1 1 1 8  23 21 f 62.86317 6.048554  42.89447       4.911457  26.85145       9.822913  58.93748       9.822913  49.73595 10.22577  75.99039 6.463260  -26.25444      12.09711 
1 1 1 8  23 22 o 111.7854 2.974783  126.1630       4.701427  122.6895       9.402855  129.6366       9.402855  110.2318 4.265039  113.3391 4.148107  -3.107361      5.949567 
1 1 1 8  23 23 o 101.5157 4.339693  106.2749       6.155477  124.7575       12.31095  87.79228       12.31095  110.6190 5.564572  92.41242 6.660876  18.20662       8.679385 
1 1 1 8  23 24 o 68.14221 9.578597  49.30844       13.05413  49.30844       13.05413  ?              ?         68.14221 9.578597  ?        ?         ?              ?        
1 1 1 8  23 25 o 107.6747 4.296993  119.2159       6.543223  118.8766       13.08645  119.5552       13.08645  107.5171 6.085751  107.8322 6.067968  -0.3150940     8.593987 
1 1 1 8  23 26 o 103.7651 8.034058  113.6421       16.67310  113.6421       16.67310  ?              ?         103.7651 8.034058  ?        ?         ?              ?        
1 1 1 8  23 27 o 40.96117 14.65444  19.64583       15.25136  19.64583       15.25136  ?              ?         40.96117 14.65444  ?        ?         ?              ?        
1 1 1 8  23 28 o 49.21043 13.35201  29.66261       13.47419  29.66261       13.47419  ?              ?         49.21043 13.35201  ?        ?         ?              ?        
1 1 1 8  23 29 o 35.64561 14.87785  11.50315       17.67478  11.50315       17.67478  ?              ?         35.64561 14.87785  ?        ?         ?              ?        
1 1 1 8  23 30 o 91.41162 9.667688  94.09316       17.67478  94.09316       17.67478  ?              ?         91.41162 9.667688  ?        ?         ?              ?        
1 1 1 8  24 0  o 20.33801 10.70699  6.107008       5.719262  6.107008       5.719262  6.107008       5.719262  20.33801 10.70699  20.33801 10.70699  0.000000       0.000000 
1 1 1 8  24 1  o 225.3323 1.460334  508.2065       4.652959  518.0618       9.305918  498.3513       9.305918  227.5191 2.045084  223.1455 2.085168  4.373642       2.920667 
1 1 1 8  24 2  o 222.5982 1.601268  495.9925       5.040706  499.7407       10.08141  492.2443       10.08141  223.4401 2.255954  221.7562 2.273084  1.683868       3.202537 
1 1 1 8  24 3  o 88.40381 1.901947  78.32480       2.374948  82.78390       4.749896  73.86572       4.749896  90.92580 2.611962  85.88181 2.765368  5.043991       3.803893 
1 1 1 8  24 4  o 142.7749 1.336541  204.0193       2.698070  208.9631       5.396140  199.0755       5.396140  144.5062 1.867096  141.0436 1.912933  3.462631       2.673081 
1 1 1 8  24 5  o 222.6125 1.555313  496.1217       4.895300  483.6493       9.790600  508.5942       9.790600  219.8111 2.227049  225.4139 2.171694  -5.602783      3.110627 
1 1 1 8  24 6  o 58.75452 3.160054  34.73563       2.617289  37.93454       5.234579  31.53672       5.234579  61.47678 4.257362  56.03225 4.671041  5.444534       6.320108 
1 1 1 8  24 7  o 132.8623 1.818251  177.0224       3.408938  163.5321       6.817877  190.5128       6.817877  127.7855 2.667703  137.9391 2.471335  -10.15363      3.636501 
1 1 1 8  24 8  o 136.6542 2.181467  187.5562       4.200588  205.9257       8.401175  169.1868       8.401175  143.3753 2.929784  129.9330 3.232888  13.44232       4.362935 
1 1 1 8  24 9  o 28.73564 7.186771  7.334872       3.667436  8.691985       7.334872  5.977760       7.334872  30.17552 10.21030  27.29576 10.11674  2.879763       14.37354 
1 1 1 8  24 10 o 97.69518 2.888578  96.04806       3.974402  86.01512       7.948804  106.0810       7.948804  92.56037 4.293849  102.8300 3.865022  -10.26962      5.777156 
1 1 1 8  24 11 o 157.3070 1.998660  248.0285       4.442930  236.8485       8.885859  259.2086       8.885859  153.7534 2.889647  160.8605 2.761976  -7.107147      3.997320 
1 1 1 8  24 12 o 88.33394 3.405269  78.92258       4.216744  90.86195       8.433488  66.98322       8.433488  95.09203 4.434382  81.57585 5.169108  13.51617       6.810538 
1 1 1 8  24 13 o 55.03192 5.426825  31.58520       4.022871  24.16954       8.045741  39.00084       8.045741  47.96347 8.708448  62.10038 6.478013  -14.13691      10.85365 
1 1 1 8  24 14 o 132.9288 2.664690  177.4264       5.008393  173.4520       10.01679  181.4008       10.01679  131.4339 3.810580  134.4238 3.725824  -2.989883      5.329379 
1 1 1 8  24 15 o 44.65967 7.073449  21.29375       4.830676  7.140999       9.661352  35.44650       9.661352  30.38592 11.53025  58.93343 8.196836  -28.54751      14.14690 
1 1 1 8  24 16 o 34.50477 7.599291  10.82459       4.669115  1.195552       9.338230  20.45363       9.338230  25.44851 10.72767  43.56103 10.76634  -18.11252      15.19858 
1 1 1 8  24 17 o 98.45309 3.700554  98.32606       5.121486  110.6047       10.24297  86.04742       10.24297  104.6889 4.892102  92.21731 5.553715  12.47157       7.401108 
1 1 1 8  24 18 o 65.61331 4.727453  43.87999       4.378305  40.81033       8.756610  46.94965       8.756610  63.27411 6.919584  67.95252 6.443183  -4.678413      9.454906 
1 1 1 8  24 19 o 33.40797 9.099257  8.902016       6.074697  9.887537       12.14939  7.916492       12.14939  34.13995 12.93721  32.67600 12.79900  1.463955       18.19851 
1 1 1 8  24 20 o 53.34529 6.990342  31.77906       5.024549  46.59421       10.04910  16.96391       10.04910  67.29012 7.466994  39.40046 11.81962  27.88966       13.98068 
1 1 1 8  24 21 o 39.67659 9.548314  17.19010       7.496434  17.19010       7.496434  ?              ?         39.67659 9.548314  ?        ?         ?              ?        
1 1 1 8  24 22 f 42.18700 9.031691  19.35502       7.399497  19.35502       7.399497  ?              ?         42.18700 9.031691  ?        ?         ?              ?        
1 1 1 8  24 23 o 89.22057 4.012003  81.60450       5.040706  90.08646       10.08141  73.12254       10.08141  93.97393 5.363940  84.46720 5.967649  9.506729       8.024007 
1 1 1 8  24 24 o 56.93876 11.63842  36.93286       12.79564  36.93286       12.79564  ?              ?         56.93876 11.63842  ?        ?         ?              ?        
1 1 1 8  24 25 o 49.76053 14.01542  30.01805       14.54050  30.01805       14.54050  ?              ?         49.76053 14.01542  ?        ?         ?              ?        
1 1 1 8  24 26 o 79.48860 8.394250  67.53252       13.34494  67.53252       13.34494  ?              ?         79.48860 8.394250  ?        ?         ?              ?        
1 1 1 8  24 27 o 122.5087 4.475462  156.5527       7.738775  145.7281       15.47755  167.3773       15.47755  118.0908 6.553244  126.9265 6.097051  -8.835777      8.950924 
1 1 1 8  24 28 f 61.22504 13.00552  46.14184       15.44524  46.14184       15.44524  ?              ?         61.22504 13.00552  ?        ?         ?              ?        
1 1 1 8  24 29 o 75.16578 10.51055  64.97986       15.80067  64.97986       15.80067  ?              ?         75.16578 10.51055  ?        ?         ?              ?        
1 1 1 8  25 0  o 88.95155 3.095885  79.48805       5.493076  79.48805       5.493076  79.48805       5.493076  88.95155 3.095885  88.95155 3.095885  0.000000       0.000000 
1 1 1 8  25 1  o 167.6523 1.526521  281.3586       3.618968  276.8188       7.237936  285.8985       7.237936  166.2983 2.176190  169.0062 2.141322  -2.707901      3.053042 
1 1 1 8  25 2  o 93.77752 1.894906  88.27698       2.504197  96.80740       5.008393  79.74654       5.008393  98.32574 2.546837  89.22929 2.806474  9.096451       3.789812 
1 1 1 8  25 3  o 178.5394 1.567669  319.0831       3.958246  318.4692       7.916492  319.6971       7.916492  178.3674 2.219153  178.7113 2.214883  -0.3438721     3.135339 
1 1 1 8  25 4  o 111.7611 1.830494  125.1129       2.891943  129.3135       5.783886  120.9123       5.783886  113.6404 2.544820  109.8818 2.631867  3.758537       3.660988 
1 1 1 8  25 5  o 191.2479 1.654864  366.2105       4.475242  359.3441       8.950483  373.0768       8.950483  189.4527 2.362195  193.0430 2.318261  -3.590286      3.309728 
1 1 1 8  25 6  o 134.0484 1.568127  179.8821       2.972723  180.6899       5.945447  179.0743       5.945447  134.3497 2.212675  133.7471 2.222645  0.6026306      3.136253 
1 1 1 8  25 7  o 257.1173 1.489295  661.9965       5.412295  636.3245       10.82459  687.6685       10.82459  252.1250 2.146672  262.1096 2.064898  -9.984558      2.978591 
1 1 1 8  25 8  o 105.4449 2.689006  111.9133       3.990559  124.5313       7.981117  99.29543       7.981117  111.4281 3.581286  99.46172 4.012156  11.96637       5.378011 
1 1 1 8  25 9  f 51.72723 4.971550  27.09379       3.635124  28.04700       7.270248  26.14058       7.270248  52.64861 6.904502  50.80584 7.154933  1.842770       9.943099 
1 1 1 8  25 10 o 80.48888 3.870010  65.56149       4.378305  57.28956       8.756610  73.83340       8.756610  75.35033 5.810599  85.62743 5.113204  -10.27711      7.740020 
1 1 1 8  25 11 o 55.37351 5.519089  31.21360       4.313681  29.01637       8.627361  33.41083       8.627361  53.38950 8.079642  57.35752 7.520689  -3.968014      11.03818 
1 1 1 8  25 12 o 188.4502 2.200582  356.1452       5.864666  358.2779       11.72933  354.0126       11.72933  189.0161 3.102735  187.8844 3.121423  1.131653       4.401164 
1 1 1 8  25 13 o 125.4040 2.541667  157.8936       4.507554  158.6853       9.015107  157.1020       9.015107  125.7197 3.585401  125.0884 3.603495  0.6312790      5.083333 
1 1 1 8  25 14 o 41.85238 7.675752  18.88649       4.588334  17.83634       9.176668  19.93664       9.176668  40.70839 11.00713  42.99636 10.70101  -2.287968      15.35150 
1 1 1 8  25 15 o 29.90022 6.870014  5.993915       4.103651  17.06085       8.207302  -5.073017      8.207302  39.76239 10.25632  20.03804 9.143106  19.72434       13.74003 
1 1 1 8  25 16 o 42.71060 8.552261  19.80739       5.476921  15.54217       10.95384  24.07260       10.95384  38.52094 12.47434  46.90026 11.70280  -8.379326      17.10452 
1 1 1 8  25 17 o 87.67603 3.704668  77.88860       4.588334  73.67184       9.176668  82.10533       9.176668  85.27129 5.380867  90.08076 5.093579  -4.809464      7.409337 
1 1 1 8  25 18 o 109.4950 3.933504  121.7847       6.090852  122.7541       12.18170  120.8154       12.18170  109.9376 5.540280  109.0523 5.585258  0.8853073      7.867008 
1 1 1 8  25 19 o 113.3250 3.276816  129.9274       5.250735  127.2132       10.50147  132.6416       10.50147  112.1275 4.682826  114.5226 4.584891  -2.395073      6.553631 
1 1 1 8  25 20 o 98.90155 4.622151  100.4748       6.462442  103.5930       12.92488  97.35670       12.92488  100.4779 6.431704  97.32517 6.640053  3.152763       9.244302 
1 1 1 8  25 21 o 80.91505 5.383950  68.51806       6.074697  81.20060       12.14939  55.83551       12.14939  88.75200 6.844574  73.07809 8.312609  15.67390       10.76790 
1 1 1 8  25 22 o 76.83255 5.887752  60.52078       9.047421  60.52078       9.047421  ?              ?         76.83255 5.887752  ?        ?         ?              ?        
1 1 1 8  25 23 o 30.14365 10.71539  9.144357       8.142678  9.144357       8.142678  ?              ?         30.14365 10.71539  ?        ?         ?              ?        
1 1 1 8  25 24 o 42.39527 9.103246  19.93664       7.496434  19.93664       7.496434  ?              ?         42.39527 9.103246  ?        ?         ?              ?        
1 1 1 8  25 25 f 72.51121 8.956899  56.80487       12.98951  56.80487       12.98951  ?              ?         72.51121 8.956899  ?        ?         ?              ?        
1 1 1 8  25 26 o 23.36668 11.04511  -11.40621      13.76500  -11.40621      13.76500  ?              ?         23.36668 11.04511  ?        ?         ?              ?        
1 1 1 8  25 27 o 85.71932 9.122279  81.10366       15.63911  81.10366       15.63911  ?              ?         85.71932 9.122279  ?        ?         ?              ?        
1 1 1 8  25 28 o 93.56553 7.891091  95.22410       14.76668  95.22410       14.76668  ?              ?         93.56553 7.891091  ?        ?         ?              ?        
1 1 1 8  26 0  o 11.32507 7.984525  -6.462442      6.656316  -6.462442      6.656316  -6.462442      6.656316  11.32507 7.984525  11.32507 7.984525  0.000000       0.000000 
1 1 1 8  26 1  f 102.2302 1.860084  104.8693       2.681914  113.7713       5.363828  95.96727       5.363828  106.5841 2.516241  97.87630 2.740105  8.707825       3.720168 
1 1 1 8  26 2  o 166.5650 1.385674  277.7235       3.263534  271.9073       6.527067  283.5397       6.527067  164.8191 1.980071  168.3109 1.938991  -3.491852      2.771348 
1 1 1 8  26 3  o 157.4097 1.374018  248.2870       3.053504  264.9924       6.107008  231.5816       6.107008  162.7160 1.876585  152.1034 2.007519  10.61269       2.748036 
1 1 1 8  26 4  o 97.74924 1.993946  95.96727       2.746538  86.62905       5.493076  105.3055       5.493076  92.97262 2.954137  102.5259 2.678873  -9.553246      3.987892 
1 1 1 8  26 5  o 35.64161 5.359575  13.37726       2.617289  13.99119       5.234579  12.76332       5.234579  36.50029 7.428560  34.78293 7.727656  1.717361       10.71915 
1 1 1 8  26 6  o 182.9885 1.510900  335.2715       3.909778  339.1813       7.819556  331.3618       7.819556  184.0568 2.124224  181.9202 2.149172  2.136597       3.021799 
1 1 1 8  26 7  o 98.41355 2.542207  97.19514       3.538188  97.13052       7.076375  97.25977       7.076375  98.38071 3.596424  98.44639 3.594025  -0.6567383E-01 5.084415 
1 1 1 8  26 8  o 147.5437 2.044585  218.2367       4.265213  223.6328       8.530425  212.8405       8.530425  149.3724 2.855423  145.7150 2.927091  3.657318       4.089169 
1 1 1 8  26 9  o 101.1503 3.141253  102.9467       4.491398  99.32774       8.982796  106.5657       8.982796  99.36143 4.520263  102.9392 4.363154  -3.577805      6.282506 
1 1 1 8  26 10 o 97.44885 2.801473  96.46812       3.796685  116.5178       7.593370  76.41839       7.593370  107.7362 3.524059  87.16154 4.355918  20.57462       5.602947 
1 1 1 8  26 11 o 69.07935 4.656129  49.89006       4.329836  32.63534       8.659673  67.14478       8.659673  56.59029 7.651201  81.56841 5.308228  -24.97812      9.312259 
1 1 1 8  26 12 o 103.1974 2.636091  107.0827       3.845154  111.0894       7.690307  103.0760       7.690307  105.1387 3.657221  101.2561 3.797453  3.882576       5.272183 
1 1 1 8  26 13 o 87.57661 4.344532  77.82397       5.379983  76.28914       10.75997  79.35880       10.75997  86.70033 6.205263  88.45289 6.082315  -1.752556      8.689065 
1 1 1 8  26 14 f 55.04801 6.344521  34.97797       4.442930  57.22493       8.885859  12.73101       8.885859  75.10736 5.915438  34.98866 11.22584  40.11871       12.68904 
1 1 1 8  26 15 o 94.33159 4.060781  90.39342       5.412295  94.80403       10.82459  85.98280       10.82459  96.66941 5.598768  91.99376 5.883329  4.675652       8.121562 
1 1 1 8  26 16 o 98.05407 3.522830  97.43748       4.879144  102.9144       9.758288  91.96056       9.758288  100.8469 4.838171  95.26127 5.121856  5.585602       7.045659 
1 1 1 8  26 17 o 101.6584 4.573883  106.2910       6.510911  89.50484       13.02182  123.0772       13.02182  93.40224 6.970830  109.9146 5.923610  -16.51234      9.147766 
1 1 1 8  26 18 o 55.29693 6.692244  36.14121       4.911457  11.11540       9.822913  61.16702       9.822913  33.34967 11.77777  77.24419 6.358351  -43.89452      13.38449 
1 1 1 8  26 19 o 53.95502 7.246366  30.08267       7.819556  30.08267       7.819556  ?              ?         53.95502 7.246366  ?        ?         ?              ?        
1 1 1 8  26 20 o 40.99911 9.843069  18.61184       7.981117  18.61184       7.981117  ?              ?         40.99911 9.843069  ?        ?         ?              ?        
1 1 1 8  26 21 o 31.93845 11.22806  10.50147       8.918171  10.50147       8.918171  ?              ?         31.93845 11.22806  ?        ?         ?              ?        
1 1 1 8  26 22 o 51.01726 9.506289  28.75787       9.338230  28.75787       9.338230  ?              ?         51.01726 9.506289  ?        ?         ?              ?        
1 1 1 8  26 23 o 131.4573 4.834205  180.6576       8.966640  167.1511       17.93328  194.1641       17.93328  126.3201 7.098349  136.5945 6.564420  -10.27444      9.668410 
1 1 1 8  26 24 o 64.25985 7.467126  43.62149       9.596727  43.62149       9.596727  ?              ?         64.25985 7.467126  ?        ?         ?              ?        
1 1 1 8  26 25 o 25.11877 11.14629  -0.5816199     11.21234  -0.5816199     11.21234  ?              ?         25.11877 11.14629  ?        ?         ?              ?        
1 1 1 8  26 26 o 39.13493 14.62082  19.19345       15.38061  19.19345       15.38061  ?              ?         39.13493 14.62082  ?        ?         ?              ?        
1 1 1 8  26 27 o 32.55154 14.03201  8.659673       16.60848  8.659673       16.60848  ?              ?         32.55154 14.03201  ?        ?         ?              ?        
1 1 1 8  27 0  o 117.0409 3.749289  137.6824       8.756610  137.6824       8.756610  137.6824       8.756610  117.0409 3.749289  117.0409 3.749289  0.000000       0.000000 
1 1 1 8  27 1  o 20.51758 5.636539  1.357113       2.584977  5.816198       5.169954  -3.101973      5.169954  24.92765 8.569275  16.10751 7.324604  8.820147       11.27308 
1 1 1 8  27 2  o 199.7123 1.573282  399.4598       4.442930  406.9077       8.885859  392.0118       8.885859  201.5770 2.204086  197.8476 2.245632  3.729355       3.146563 
1 1 1 8  27 3  o 131.9157 1.676575  174.6637       3.118129  190.4482       6.236257  158.8792       6.236257  137.8985 2.261177  125.9329 2.476024  11.96560       3.353150 
1 1 1 8  27 4  o 148.5492 1.645767  221.0317       3.457407  221.9849       6.914814  220.0785       6.914814  148.8700 2.322433  148.2283 2.332487  0.6416779      3.291533 
1 1 1 8  27 5  o 68.20461 3.039476  47.03043       2.908099  40.19639       5.816198  53.86446       5.816198  63.19465 4.601812  73.21455 3.972023  -10.01990      6.078951 
1 1 1 8  27 6  o 65.36108 3.003820  43.26605       2.746538  35.99580       5.493076  50.53630       5.493076  59.79947 4.592914  70.92268 3.872581  -11.12321      6.007640 
1 1 1 8  27 7  o 71.76088 3.458421  52.08730       3.489719  58.45279       6.979438  45.72178       6.979438  76.19610 4.579918  67.32566 5.183342  8.870438       6.916841 
1 1 1 8  27 8  o 98.31099 2.317313  97.46978       3.198909  110.7986       6.397818  84.14100       6.397818  105.0899 3.043974  91.53210 3.494850  13.55779       4.634626 
1 1 1 8  27 9  o 142.8632 1.810791  204.8756       3.651280  190.0604       7.302560  219.6908       7.302560  137.6781 2.652042  148.0482 2.466277  -10.37016      3.621581 
1 1 1 8  27 10 o 41.86816 7.794812  19.01574       4.701427  16.77004       9.402855  21.26144       9.402855  39.45253 11.32193  44.28378 10.71682  -4.831249      15.58962 
1 1 1 8  27 11 o 129.7788 2.861298  169.5583       5.250735  166.2786       10.50147  172.8380       10.50147  128.5152 4.085691  131.0424 4.006898  -2.527145      5.722596 
1 1 1 8  27 12 o 128.1943 3.173432  165.8424       5.751574  170.4146       11.50315  161.2703       11.50315  129.9776 4.425051  126.4110 4.549901  3.566612       6.346864 
1 1 1 8  27 13 o 39.09701 8.914801  16.04301       5.751574  21.06756       11.50315  11.01847       11.50315  43.62960 12.52341  34.56442 12.69090  9.065178       17.82960 
1 1 1 8  27 14 o 80.04295 5.165594  65.94923       5.832355  71.24844       11.66471  60.65002       11.66471  83.35318 6.997159  76.73273 7.600870  6.620453       10.33119 
1 1 1 8  27 15 o 69.49513 6.132967  50.27780       6.026228  49.11457       12.05246  51.44104       12.05246  68.65821 8.777141  70.33205 8.568253  -1.673843      12.26593 
1 1 1 8  27 16 o 132.6145 3.256736  178.2180       6.107008  181.5946       12.21402  174.8414       12.21402  133.8876 4.561295  131.3414 4.649721  2.546204       6.513472 
1 1 1 8  27 17 o 29.63027 10.83004  8.110365       8.368864  8.110365       8.368864  ?              ?         29.63027 10.83004  ?        ?         ?              ?        
1 1 1 8  27 18 o 81.86274 6.782291  75.72367       6.850189  110.9925       13.70038  40.45489       13.70038  103.7880 6.600177  59.93750 11.85055  43.85047       13.56458 
1 1 1 8  27 19 o 22.34036 10.13028  -3.942090      9.758288  -3.942090      9.758288  ?              ?         22.34036 10.13028  ?        ?         ?              ?        
1 1 1 8  27 20 o 65.41322 7.458958  44.81704       9.758288  44.81704       9.758288  ?              ?         65.41322 7.458958  ?        ?         ?              ?        
1 1 1 8  27 21 o 79.06349 6.620728  64.97986       10.46916  64.97986       10.46916  ?              ?         79.06349 6.620728  ?        ?         ?              ?        
1 1 1 8  27 22 o 116.4307 4.712625  141.7860       7.738775  153.2891       15.47755  130.2829       15.47755  121.3706 6.376154  111.4908 6.941181  9.879822       9.425249 
1 1 1 8  27 23 o 161.3407 4.130153  269.8393       9.419011  279.4037       18.83802  260.2749       18.83802  164.3048 5.732646  158.3767 5.947220  5.928085       8.260305 
1 1 1 8  27 24 o 40.51467 12.66105  20.13051       11.37390  20.13051       11.37390  ?              ?         40.51467 12.66105  ?        ?         ?              ?        
1 1 1 8  27 25 o 26.50951 11.58678  1.841796       11.63240  1.841796       11.63240  ?              ?         26.50951 11.58678  ?        ?         ?              ?        
1 1 1 8  28 0  o 187.4257 3.165562  352.2354       11.85858  352.2354       11.85858  352.2354       11.85858  187.4257 3.165562  187.4257 3.165562  0.000000       0.000000 
1 1 1 8  28 1  o 118.2419 1.855051  140.1704       3.101973  139.4595       6.203945  140.8813       6.203945  117.9413 2.630100  118.5425 2.616761  -0.6011963     3.710103 
1 1 1 8  28 2  o 84.28763 2.399480  71.36152       2.859631  72.99329       5.719262  69.72976       5.719262  85.25560 3.354186  83.31966 3.432121  1.935944       4.798959 
1 1 1 8  28 3  o 73.36420 2.963004  54.23605       3.069660  57.61268       6.139321  50.85942       6.139321  75.66548 4.056883  71.06293 4.319637  4.602554       5.926007 
1 1 1 8  28 4  o 100.7587 2.180631  102.0097       3.101973  95.15947       6.203945  108.8599       6.203945  97.35939 3.186105  104.1580 2.978142  -6.798592      4.361261 
1 1 1 8  28 5  o 69.03210 3.394471  48.09673       3.312002  46.23878       6.624004  49.95468       6.624004  67.68638 4.893159  70.37782 4.706031  -2.691437      6.788942 
1 1 1 8  28 6  o 82.58800 3.168869  68.76038       3.699748  70.92531       7.399497  66.59548       7.399497  83.89867 4.409781  81.27733 4.552005  2.621346       6.337738 
1 1 1 8  28 7  f 58.59462 4.590097  34.96182       3.796685  32.57071       7.593370  37.35292       7.593370  56.55424 6.713351  60.63500 6.261541  -4.080753      9.180195 
1 1 1 8  28 8  o 120.1120 2.504329  145.1626       4.249056  137.1653       8.498112  153.1599       8.498112  116.7829 3.638422  123.4411 3.442173  -6.658180      5.008659 
1 1 1 8  28 9  o 124.9569 2.240097  156.8758       3.958246  154.4524       7.916492  159.2992       7.916492  123.9872 3.192463  125.9266 3.143296  -1.939415      4.480193 
1 1 1 8  28 10 o 118.3208 2.696350  141.4144       4.491398  156.8112       8.982796  126.0176       8.982796  124.8272 3.598093  111.8144 4.016832  13.01273       5.392700 
1 1 1 8  28 11 o 104.2023 3.054229  109.7807       4.491398  101.6542       8.982796  117.9073       8.982796  100.3029 4.477834  108.1017 4.154789  -7.798790      6.108459 
1 1 1 8  28 12 o 34.10312 6.788157  6.058539       4.959925  27.14226       9.919850  -15.02518      9.919850  49.89743 10.29171  18.30880 8.854209  31.58863       13.57631 
1 1 1 8  28 13 o 19.55952 6.514059  -12.06861      4.846832  -20.74444      9.693664  -3.392782      9.693664  16.35588 8.079358  22.76316 10.22036  -6.407276      13.02812 
1 1 1 8  28 14 o 66.10029 6.745940  44.94629       8.918171  44.94629       8.918171  ?              ?         66.10029 6.745940  ?        ?         ?              ?        
1 1 1 8  28 15 o 79.08337 5.056591  64.62443       5.654637  65.75536       11.30927  63.49350       11.30927  79.79839 7.086154  78.36835 7.215460  1.430038       10.11318 
1 1 1 8  28 16 o 75.81331 5.945597  58.90517       9.015107  58.90517       9.015107  ?              ?         75.81331 5.945597  ?        ?         ?              ?        
1 1 1 8  28 17 o 34.82817 11.18600  13.31263       8.821234  13.31263       8.821234  ?              ?         34.82817 11.18600  ?        ?         ?              ?        
1 1 1 8  28 18 o 139.2765 4.101309  199.5279       8.078053  200.9497       16.15611  198.1062       16.15611  139.7869 5.778833  138.7661 5.821344  1.020813       8.202619 
1 1 1 8  28 19 o 25.33704 11.00744  0.5169954      10.37222  0.5169954      10.37222  ?              ?         25.33704 11.00744  ?        ?         ?              ?        
1 1 1 8  28 20 o 85.21969 6.445784  75.57827       10.98615  75.57827       10.98615  ?              ?         85.21969 6.445784  ?        ?         ?              ?        
1 1 1 8  28 21 o 22.66958 10.31327  -3.942090      10.27528  -3.942090      10.27528  ?              ?         22.66958 10.31327  ?        ?         ?              ?        
1 1 1 8  28 22 o 37.44092 12.56910  16.73773       11.11540  16.73773       11.11540  ?              ?         37.44092 12.56910  ?        ?         ?              ?        
1 1 1 8  28 23 o 60.16476 11.42298  43.13680       13.24801  43.13680       13.24801  ?              ?         60.16476 11.42298  ?        ?         ?              ?        
1 1 1 8  28 24 o 53.71630 12.57136  36.38355       13.28032  36.38355       13.28032  ?              ?         53.71630 12.57136  ?        ?         ?              ?        
1 1 1 8  28 25 o 38.17240 13.49190  19.09652       12.89257  19.09652       12.89257  ?              ?         38.17240 13.49190  ?        ?         ?              ?        
1 1 1 8  29 0  o 139.8598 3.632645  196.5875       10.14603  196.5875       10.14603  196.5875       10.14603  139.8598 3.632645  139.8598 3.632645  0.000000       0.000000 
1 1 1 8  29 1  o 34.74884 5.975984  12.98951       2.956567  9.499791       5.913135  16.47923       5.913135  30.07855 9.075480  39.41913 7.777221  -9.340580      11.95197 
1 1 1 8  29 2  o 100.2100 2.121259  100.8626       3.005036  97.61520       6.010072  104.1100       6.010072  98.58975 3.048021  101.8303 2.951023  -3.240570      4.242519 
1 1 1 8  29 3  o 72.53636 3.044037  53.12128       3.118129  49.85775       6.236257  56.38481       6.236257  70.28677 4.436295  74.78594 4.169405  -4.499168      6.088074 
1 1 1 8  29 4  o 48.86942 4.848850  25.02581       3.198909  30.63198       6.397818  19.41964       6.397818  54.90112 5.826674  42.83772 7.752112  12.06340       9.697700 
1 1 1 8  29 5  o 60.81008 3.688252  37.51448       3.166597  35.05875       6.333194  39.97021       6.333194  58.79090 5.386203  62.82925 5.040004  -4.038353      7.376505 
1 1 1 8  29 6  o 75.12436 4.060425  57.38648       4.313681  56.77256       8.627361  58.00043       8.627361  74.71575 5.773455  75.53297 5.710990  -0.8172150     8.120850 
1 1 1 8  29 7  o 133.3320 2.169068  178.7189       4.087495  185.8922       8.174990  171.5455       8.174990  136.0220 3.005025  130.6420 3.128776  5.380020       4.338135 
1 1 1 8  29 8  o 72.00103 4.398179  52.92741       4.475242  55.18926       8.950483  50.66555       8.950483  73.57174 6.082827  70.43032 6.354141  3.141418       8.796357 
1 1 1 8  29 9  o 63.49052 4.020094  41.31116       3.570500  34.44482       7.140999  48.17751       7.140999  58.08315 6.147222  68.89790 5.182305  -10.81476      8.040188 
1 1 1 8  29 10 o 67.76919 4.034802  47.36971       3.796685  37.22367       7.593370  57.51574       7.593370  60.28346 6.298055  75.25491 5.045099  -14.97145      8.069605 
1 1 1 8  29 11 o 64.58097 4.065303  42.66828       3.699748  46.72346       7.399497  38.61309       7.399497  67.72058 5.463256  61.44136 6.021593  6.279224       8.130606 
1 1 1 8  29 12 o 67.30588 4.590428  47.93517       4.152120  31.27822       8.304239  64.59212       8.304239  54.93181 7.558680  79.67994 5.210998  -24.74813      9.180857 
1 1 1 8  29 13 o 57.41911 6.769901  37.74067       5.024549  18.45027       10.04910  57.03106       10.04910  40.48214 11.73301  74.35607 6.757417  -33.87393      13.53980 
1 1 1 8  29 14 o 77.42685 5.946891  61.49015       9.208981  61.49015       9.208981  ?              ?         77.42685 5.946891  ?        ?         ?              ?        
1 1 1 8  29 15 o 72.85050 5.059927  55.44776       5.186110  61.68401       10.37222  49.21151       10.37222  77.13068 6.723797  68.57033 7.563199  8.560349       10.11985 
1 1 1 8  29 16 o 35.46381 11.38892  14.02350       9.144357  14.02350       9.144357  ?              ?         35.46381 11.38892  ?        ?         ?              ?        
1 1 1 8  29 17 o 29.84552 11.24903  8.271927       9.144357  8.271927       9.144357  ?              ?         29.84552 11.24903  ?        ?         ?              ?        
1 1 1 8  29 18 o 20.52975 9.494199  -5.783886      9.208981  -5.783886      9.208981  ?              ?         20.52975 9.494199  ?        ?         ?              ?        
1 1 1 8  29 19 o 82.68364 5.881440  70.76376       9.725976  70.76376       9.725976  ?              ?         82.68364 5.881440  ?        ?         ?              ?        
1 1 1 8  29 20 o 23.24921 10.66537  -4.846832      11.34159  -4.846832      11.34159  ?              ?         23.24921 10.66537  ?        ?         ?              ?        
1 1 1 8  29 21 o 49.48718 11.50403  29.37180       11.18003  29.37180       11.18003  ?              ?         49.48718 11.50403  ?        ?         ?              ?        
1 1 1 8  29 22 o 30.00042 12.46249  7.011751       12.31095  7.011751       12.31095  ?              ?         30.00042 12.46249  ?        ?         ?              ?        
1 1 1 8  29 23 o 71.30494 8.859187  57.45111       12.63408  57.45111       12.63408  ?              ?         71.30494 8.859187  ?        ?         ?              ?        
1 1 1 8  30 0  o 18.40443 11.86122  1.227864       9.758288  1.227864       9.758288  1.227864       9.758288  18.40443 11.86122  18.40443 11.86122  0.000000       0.000000 
1 1 1 8  30 1  o 63.58621 3.620810  41.21423       3.231221  35.44650       6.462442  46.98196       6.462442  59.05085 5.471931  68.12157 4.743316  -9.070721      7.241621 
1 1 1 8  30 2  o 58.39357 4.133553  34.88103       3.392782  30.53504       6.785565  39.22703       6.785565  54.67228 6.205673  62.11487 5.462110  -7.442593      8.267105 
1 1 1 8  30 3  o 43.10413 5.579323  19.54889       3.328158  18.48259       6.656316  20.61519       6.656316  41.51062 8.311040  44.69763 7.445940  -3.187008      11.15865 
1 1 1 8  30 4  o 99.47134 2.526661  99.69933       3.554343  99.52161       7.108687  99.87705       7.108687  99.38201 3.576446  99.56068 3.570027  -0.1786728     5.053321 
1 1 1 8  30 5  o 109.3137 2.701748  120.7346       4.168275  111.9618       8.336551  129.5074       8.336551  105.3010 3.958438  113.3263 3.678117  -8.025314      5.403497 
1 1 1 8  30 6  o 45.31974 6.038984  22.26312       3.732061  15.63911       7.464121  28.88712       7.464121  37.71724 9.805459  52.92223 7.051971  -15.20499      12.07797 
1 1 1 8  30 7  o 43.44717 5.760756  20.22745       3.408938  20.16282       6.817877  20.29207       6.817877  43.37293 8.159302  43.52142 8.134558  -0.1484871     11.52151 
1 1 1 8  30 8  o 111.0573 2.685733  124.4990       4.216744  120.7830       8.433488  128.2149       8.433488  109.3844 3.854978  112.7303 3.740560  -3.345924      5.371466 
1 1 1 8  30 9  o 29.77785 7.502705  8.449644       4.039027  6.107008       8.078053  10.79228       8.078053  27.43870 10.50475  32.11701 10.71506  -4.678310      15.00541 
1 1 1 8  30 10 o 74.78285 4.671487  57.72577       4.927613  53.05666       9.855226  62.39489       9.855226  71.66106 6.876276  77.90463 6.325186  -6.243568      9.342974 
1 1 1 8  30 11 o 119.4214 3.061695  144.5972       5.169954  141.5921       10.33991  147.6022       10.33991  118.1632 4.375265  120.6795 4.284035  -2.516319      6.123390 
1 1 1 8  30 12 o 53.02237 9.683527  30.98741       9.887537  30.98741       9.887537  ?              ?         53.02237 9.683527  ?        ?         ?              ?        
1 1 1 8  30 13 o 24.61029 10.63824  0.6139321      9.596727  0.6139321      9.596727  ?              ?         24.61029 10.63824  ?        ?         ?              ?        
1 1 1 8  30 14 o 36.91168 11.29188  15.44524       9.112044  15.44524       9.112044  ?              ?         36.91168 11.29188  ?        ?         ?              ?        
1 1 1 8  30 15 o 90.31213 5.796098  84.10870       10.46916  84.10870       10.46916  ?              ?         90.31213 5.796098  ?        ?         ?              ?        
1 1 1 8  30 16 o 48.23532 10.76037  26.75451       10.11372  26.75451       10.11372  ?              ?         48.23532 10.76037  ?        ?         ?              ?        
1 1 1 8  30 17 o 21.29892 10.03085  -9.661352      11.18003  -9.661352      11.18003  ?              ?         21.29892 10.03085  ?        ?         ?              ?        
1 1 1 8  30 18 o 48.79859 11.71789  28.53168       11.30927  28.53168       11.30927  ?              ?         48.79859 11.71789  ?        ?         ?              ?        
1 1 1 8  30 19 o 24.99795 11.08863  -0.3877466     11.08309  -0.3877466     11.08309  ?              ?         24.99795 11.08863  ?        ?         ?              ?        
1 1 1 8  30 20 o 32.00159 13.14907  9.176668       13.50651  9.176668       13.50651  ?              ?         32.00159 13.14907  ?        ?         ?              ?        
1 1 1 8  30 21 o 81.06104 7.713218  72.08855       12.50483  72.08855       12.50483  ?              ?         81.06104 7.713218  ?        ?         ?              ?        
1 1 1 8  31 0  o 100.4416 5.700361  102.9467       11.37390  102.9467       11.37390  102.9467       11.37390  100.4416 5.700361  100.4416 5.700361  0.000000       0.000000 
1 1 1 8  31 1  o 47.74625 4.861994  23.53945       3.279690  24.71884       6.559380  22.36005       6.559380  48.98132 6.695797  46.51118 7.051400  2.470135       9.723989 
1 1 1 8  31 2  o 98.68988 2.548682  98.30991       3.554343  93.83466       7.108687  102.7852       7.108687  96.42255 3.686216  100.9572 3.520644  -4.534653      5.097364 
1 1 1 8  31 3  o 75.79723 3.486659  58.46896       3.732061  54.89845       7.464121  62.03945       7.464121  73.44193 5.081648  78.15253 4.775355  -4.710594      6.973318 
1 1 1 8  31 4  o 22.27330 9.645541  -0.1292489     7.916492  -0.1292489     7.916492  ?              ?         22.27330 9.645541  ?        ?         ?              ?        
1 1 1 8  31 5  o 55.87924 5.255636  32.81305       4.071339  40.00252       8.142678  25.62359       8.142678  62.31228 6.533767  49.44620 8.233877  12.86608       10.51127 
1 1 1 8  31 6  o 97.42522 3.318472  96.43581       4.572178  96.16115       9.144357  96.71046       9.144357  97.28427 4.699812  97.56618 4.686233  -0.2819061     6.636943 
1 1 1 8  31 7  f 158.5470 1.989108  254.1194       4.426773  289.5821       8.853546  218.6568       8.853546  169.7306 2.608118  147.3633 3.003986  22.36728       3.978217 
1 1 1 8  31 8  o 65.08340 5.259932  44.31620       4.830676  47.56358       9.661352  41.06882       9.661352  67.57818 7.148278  62.58861 7.718139  4.989567       10.51986 
1 1 1 8  31 9  o 32.00154 11.57175  10.30760       9.532103  10.30760       9.532103  ?              ?         32.00154 11.57175  ?        ?         ?              ?        
1 1 1 8  31 10 o 74.77753 4.869401  58.37202       5.121486  51.63492       10.24297  65.10911       10.24297  70.27277 7.288010  79.28228 6.459812  -9.009514      9.738802 
1 1 1 8  31 11 o 39.45647 11.65342  17.90097       9.822913  17.90097       9.822913  ?              ?         39.45647 11.65342  ?        ?         ?              ?        
1 1 1 8  31 12 o 69.01350 4.870384  49.93853       4.717583  56.70794       9.435166  43.16912       9.435166  73.91791 6.382193  64.10910 7.358680  9.808807       9.740767 
1 1 1 8  31 13 o 55.78551 10.07049  34.99413       10.82459  34.99413       10.82459  ?              ?         55.78551 10.07049  ?        ?         ?              ?        
1 1 1 8  31 14 o 73.69165 5.226861  58.79208       5.186110  39.19472       10.37222  78.38943       10.37222  60.39479 8.587016  86.98852 5.961833  -26.59373      10.45372 
1 1 1 8  31 15 o 36.22166 12.17941  15.18674       10.43684  15.18674       10.43684  ?              ?         36.22166 12.17941  ?        ?         ?              ?        
1 1 1 8  31 16 o 32.01835 11.24915  11.34159       8.950483  11.34159       8.950483  ?              ?         32.01835 11.24915  ?        ?         ?              ?        
1 1 1 8  31 17 o 55.76352 11.75381  37.48217       12.69870  37.48217       12.69870  ?              ?         55.76352 11.75381  ?        ?         ?              ?        
1 1 1 8  31 18 o 31.35334 12.85869  8.659673       12.89257  8.659673       12.89257  ?              ?         31.35334 12.85869  ?        ?         ?              ?        
1 1 1 8  31 19 o 47.15318 13.49541  30.08267       13.37726  30.08267       13.37726  ?              ?         47.15318 13.49541  ?        ?         ?              ?        
1 1 1 8  31 20 o 38.14066 13.86499  18.87033       13.70038  18.87033       13.70038  ?              ?         38.14066 13.86499  ?        ?         ?              ?        
1 1 1 8  32 0  o 69.89017 7.723201  51.79648       10.56609  51.79648       10.56609  51.79648       10.56609  69.89017 7.723201  69.89017 7.723201  0.000000       0.000000 
1 1 1 8  32 1  o 51.65178 6.067761  30.38964       4.055182  45.33403       8.110365  15.44524       8.110365  66.28799 6.117523  37.01557 10.48078  29.27242       12.13552 
1 1 1 8  32 2  o 58.92122 4.343894  35.83424       3.618968  36.60974       7.237936  35.05875       7.237936  59.57930 6.074203  58.26314 6.211419  1.316154       8.687789 
1 1 1 8  32 3  o 24.16811 9.697675  3.748217       7.140999  3.748217       7.140999  ?              ?         24.16811 9.697675  ?        ?         ?              ?        
1 1 1 8  32 4  o 29.51012 10.80687  8.401175       8.336551  8.401175       8.336551  ?              ?         29.51012 10.80687  ?        ?         ?              ?        
1 1 1 8  32 5  f 67.87673 5.032282  49.00148       4.669115  35.15569       9.338230  62.84726       9.338230  57.67752 8.095208  78.07594 5.980222  -20.39843      10.06456 
1 1 1 8  32 6  o 94.46125 3.786279  91.49203       5.056861  93.70541       10.11372  89.27864       10.11372  95.63284 5.287788  93.28967 5.420602  2.343170       7.572557 
1 1 1 8  32 7  f 108.8174 3.099386  120.5246       4.766051  115.1930       9.532103  125.8561       9.532103  106.3676 4.480736  111.2671 4.283432  -4.899513      6.198772 
1 1 1 8  32 8  o 19.87037 9.357415  -8.950483      9.725976  -8.950483      9.725976  ?              ?         19.87037 9.357415  ?        ?         ?              ?        
1 1 1 8  32 9  o 29.96058 11.68942  7.851868       10.11372  7.851868       10.11372  ?              ?         29.96058 11.68942  ?        ?         ?              ?        
1 1 1 8  32 10 o 79.55447 4.210615  65.83614       4.701427  74.83508       9.402855  56.83718       9.402855  85.21031 5.517439  73.89863 6.361996  11.31168       8.421230 
1 1 1 8  32 11 o 22.57534 10.24138  -3.425095      9.984474  -3.425095      9.984474  ?              ?         22.57534 10.24138  ?        ?         ?              ?        
1 1 1 8  32 12 o 36.12117 11.38943  15.18674       9.176668  15.18674       9.176668  ?              ?         36.12117 11.38943  ?        ?         ?              ?        
1 1 1 8  32 13 o 65.85851 8.659634  47.24046       11.40621  47.24046       11.40621  ?              ?         65.85851 8.659634  ?        ?         ?              ?        
1 1 1 8  32 14 o 40.39790 11.26139  19.54889       9.435166  19.54889       9.435166  ?              ?         40.39790 11.26139  ?        ?         ?              ?        
1 1 1 8  32 15 o 88.10648 7.078092  82.84852       12.47251  82.84852       12.47251  ?              ?         88.10648 7.078092  ?        ?         ?              ?        
1 1 1 8  32 16 o 89.58083 6.222154  84.72263       11.14771  84.72263       11.14771  ?              ?         89.58083 6.222154  ?        ?         ?              ?        
1 1 1 8  32 17 o 75.23097 9.384724  64.81830       14.12044  64.81830       14.12044  ?              ?         75.23097 9.384724  ?        ?         ?              ?        
1 1 1 8  33 0  o 51.04540 12.74542  32.02140       11.24465  32.02140       11.24465  32.02140       11.24465  51.04540 12.74542  51.04540 12.74542  0.000000       0.000000 
1 1 1 8  33 1  o 61.03309 4.740596  38.93621       4.087495  40.90726       8.174990  36.96517       8.174990  62.64782 6.524560  59.41835 6.879179  3.229473       9.481192 
1 1 1 8  33 2  o 112.7986 2.735084  129.1519       4.362149  132.1246       8.724298  126.1792       8.724298  114.1163 3.822547  111.4809 3.912912  2.635422       5.470169 
1 1 1 8  33 3  o 34.27041 12.22061  12.76332       10.59841  12.76332       10.59841  ?              ?         34.27041 12.22061  ?        ?         ?              ?        
1 1 1 8  33 4  o 79.87303 4.392000  66.28851       4.959925  67.88797       9.919850  64.68905       9.919850  80.87428 6.132883  78.87179 6.288593  2.002495       8.783999 
1 1 1 8  33 5  o 50.23317 9.672183  28.30550       9.370542  28.30550       9.370542  ?              ?         50.23317 9.672183  ?        ?         ?              ?        
1 1 1 8  33 6  o 27.76421 11.26605  5.396140       9.790600  5.396140       9.790600  ?              ?         27.76421 11.26605  ?        ?         ?              ?        
1 1 1 8  33 7  o 61.92571 7.513775  40.64877       9.305918  40.64877       9.305918  ?              ?         61.92571 7.513775  ?        ?         ?              ?        
1 1 1 8  33 8  o 28.55186 11.05749  7.399497       9.015107  7.399497       9.015107  ?              ?         28.55186 11.05749  ?        ?         ?              ?        
1 1 1 8  33 9  o 25.10474 10.51799  3.198909       8.885859  3.198909       8.885859  ?              ?         25.10474 10.51799  ?        ?         ?              ?        
1 1 1 8  33 10 o 61.11164 9.517334  41.42426       11.63240  41.42426       11.63240  ?              ?         61.11164 9.517334  ?        ?         ?              ?        
1 1 1 8  33 11 o 35.00796 12.77093  14.21737       11.63240  14.21737       11.63240  ?              ?         35.00796 12.77093  ?        ?         ?              ?        
1 1 1 8  33 12 o 29.37147 11.63869  7.981117       10.14603  7.981117       10.14603  ?              ?         29.37147 11.63869  ?        ?         ?              ?        
1 1 1 8  33 13 o 38.77473 12.32382  18.87033       10.72766  18.87033       10.72766  ?              ?         38.77473 12.32382  ?        ?         ?              ?        
1 1 1 8  33 14 o 29.04465 11.76892  8.013429       10.66303  8.013429       10.66303  ?              ?         29.04465 11.76892  ?        ?         ?              ?        
1 1 1 8  33 15 o 22.52832 10.55586  -6.882501      11.95552  -6.882501      11.95552  ?              ?         22.52832 10.55586  ?        ?         ?              ?        
1 1 1 8  34 0  o 36.38918 17.23290  22.45699       14.12044  22.45699       14.12044  22.45699       14.12044  36.38918 17.23290  36.38918 17.23290  0.000000       0.000000 
1 1 1 8  34 1  o 29.06154 10.84925  8.433488       8.465800  8.433488       8.465800  ?              ?         29.06154 10.84925  ?        ?         ?              ?        
1 1 1 8  34 2  o 49.33342 9.977007  27.91775       9.499791  27.91775       9.499791  ?              ?         49.33342 9.977007  ?        ?         ?              ?        
1 1 1 8  34 3  o 95.90981 3.728399  95.06252       5.056861  96.06421       10.11372  94.06085       10.11372  96.43201 5.243966  95.38761 5.301382  1.044395       7.456797 
1 1 1 8  34 4  o 52.85171 8.284132  30.27654       8.756610  30.27654       8.756610  ?              ?         52.85171 8.284132  ?        ?         ?              ?        
1 1 1 8  34 5  o 28.21061 11.60532  5.816198       10.53378  5.816198       10.53378  ?              ?         28.21061 11.60532  ?        ?         ?              ?        
1 1 1 8  34 6  o 64.17366 8.182072  44.81704       10.50147  44.81704       10.50147  ?              ?         64.17366 8.182072  ?        ?         ?              ?        
1 1 1 8  34 7  o 96.61610 3.803232  97.59905       5.137642  81.32984       10.27528  113.8682       10.27528  88.19659 5.825216  105.0356 4.891334  -16.83902      7.606463 
1 1 1 8  34 8  o 86.14890 6.282490  78.16325       10.82459  78.16325       10.82459  ?              ?         86.14890 6.282490  ?        ?         ?              ?        
1 1 1 8  34 9  o 40.08372 12.04972  20.13051       10.43684  20.13051       10.43684  ?              ?         40.08372 12.04972  ?        ?         ?              ?        
1 1 1 8  34 10 o 25.17379 11.29606  -0.6462443E-01 11.82627  -0.6462443E-01 11.82627  ?              ?         25.17379 11.29606  ?        ?         ?              ?        
1 1 1 8  34 11 o 34.54214 12.69010  14.73437       11.50315  14.73437       11.50315  ?              ?         34.54214 12.69010  ?        ?         ?              ?        
1 1 1 8  35 0  o 33.18108 16.62346  19.77507       13.37726  19.77507       13.37726  19.77507       13.37726  33.18108 16.62346  33.18108 16.62346  0.000000       0.000000 
1 1 1 8  35 1  o 34.04179 11.95803  14.15275       10.11372  14.15275       10.11372  ?              ?         34.04179 11.95803  ?        ?         ?              ?        
1 1 1 8  35 2  o 60.06721 9.198678  40.97189       11.05078  40.97189       11.05078  ?              ?         60.06721 9.198678  ?        ?         ?              ?        
1 1 1 8  35 3  o 37.49910 11.63564  17.77172       9.629039  17.77172       9.629039  ?              ?         37.49910 11.63564  ?        ?         ?              ?        
1 1 1 8  35 4  o 37.13847 11.34986  17.31935       9.208981  17.31935       9.208981  ?              ?         37.13847 11.34986  ?        ?         ?              ?        
1 1 1 8  35 5  o 21.99411 10.23562  -5.299203      10.92153  -5.299203      10.92153  ?              ?         21.99411 10.23562  ?        ?         ?              ?        
1 1 1 8  35 6  o 18.43553 9.037296  -17.67478      11.30927  -17.67478      11.30927  ?              ?         18.43553 9.037296  ?        ?         ?              ?        
1 1 1 8  35 7  o 41.96889 12.20570  22.39237       10.85690  22.39237       10.85690  ?              ?         41.96889 12.20570  ?        ?         ?              ?        
1 1 1 9  0  1  o 220.3247 2.486551  485.6849       10.95384  485.6849       10.95384  485.6849       10.95384  220.3247 2.486551  220.3247 2.486551  0.000000       0.000000 
1 1 1 9  0  2  o 603.7460 5.998195  3649.212       72.41167  3649.212       72.41167  3649.212       72.41167  603.7460 5.998195  603.7460 5.998195  0.000000       0.000000 
1 1 1 9  0  3  o 578.0621 5.778300  3345.122       66.78934  3345.122       66.78934  3345.122       66.78934  578.0621 5.778300  578.0621 5.778300  0.000000       0.000000 
1 1 1 9  0  4  o 431.5639 4.422256  1863.865       38.16072  1863.865       38.16072  1863.865       38.16072  431.5639 4.422256  431.5639 4.422256  0.000000       0.000000 
1 1 1 9  0  5  o 185.3596 2.258218  343.7697       8.368864  343.7697       8.368864  343.7697       8.368864  185.3596 2.258218  185.3596 2.258218  0.000000       0.000000 
1 1 1 9  0  6  o 111.8578 1.936717  125.2421       4.329836  125.2421       4.329836  125.2421       4.329836  111.8578 1.936717  111.8578 1.936717  0.000000       0.000000 
1 1 1 9  0  7  o 97.13818 1.697632  94.44860       3.295846  94.44860       3.295846  94.44860       3.295846  97.13818 1.697632  97.13818 1.697632  0.000000       0.000000 
1 1 1 9  0  8  o 329.4036 3.546988  1085.626       23.36173  1085.626       23.36173  1085.626       23.36173  329.4036 3.546988  329.4036 3.546988  0.000000       0.000000 
1 1 1 9  0  9  o 183.8692 2.206184  338.2443       8.110365  338.2443       8.110365  338.2443       8.110365  183.8692 2.206184  183.8692 2.206184  0.000000       0.000000 
1 1 1 9  0  10 o 638.9646 6.287174  4085.556       80.32816  4085.556       80.32816  4085.556       80.32816  638.9646 6.287174  638.9646 6.287174  0.000000       0.000000 
1 1 1 9  0  11 o 343.0628 4.183318  1177.651       28.69325  1177.651       28.69325  1177.651       28.69325  343.0628 4.183318  343.0628 4.183318  0.000000       0.000000 
1 1 1 9  0  12 o 613.4028 6.119801  3765.342       75.06127  3765.342       75.06127  3765.342       75.06127  613.4028 6.119801  613.4028 6.119801  0.000000       0.000000 
1 1 1 9  0  13 f 391.8576 4.082718  1536.349       31.98909  1536.349       31.98909  1536.349       31.98909  391.8576 4.082718  391.8576 4.082718  0.000000       0.000000 
1 1 1 9  0  14 o 115.7848 2.024650  134.1926       4.685271  134.1926       4.685271  134.1926       4.685271  115.7848 2.024650  115.7848 2.024650  0.000000       0.000000 
1 1 1 9  0  15 o 392.0432 4.109652  1537.964       32.21527  1537.964       32.21527  1537.964       32.21527  392.0432 4.109652  392.0432 4.109652  0.000000       0.000000 
1 1 1 9  0  16 o 85.10989 2.319694  72.60555       3.942090  72.60555       3.942090  72.60555       3.942090  85.10989 2.319694  85.10989 2.319694  0.000000       0.000000 
1 1 1 9  0  17 o 219.4275 2.938956  481.8397       12.89257  481.8397       12.89257  481.8397       12.89257  219.4275 2.938956  219.4275 2.938956  0.000000       0.000000 
1 1 1 9  0  18 f 142.3760 2.600512  202.9530       7.399497  202.9530       7.399497  202.9530       7.399497  142.3760 2.600512  142.3760 2.600512  0.000000       0.000000 
1 1 1 9  0  19 o 398.7185 4.567958  1591.506       36.41587  1591.506       36.41587  1591.506       36.41587  398.7185 4.567958  398.7185 4.567958  0.000000       0.000000 
1 1 1 9  0  20 o 71.76578 3.896286  51.99035       5.557701  51.99035       5.557701  51.99035       5.557701  71.76578 3.896286  71.76578 3.896286  0.000000       0.000000 
1 1 1 9  0  21 o 71.37620 3.503798  51.34410       4.976081  51.34410       4.976081  51.34410       4.976081  71.37620 3.503798  71.37620 3.503798  0.000000       0.000000 
1 1 1 9  0  22 o 15.84888 9.500442  2.746538       5.266891  2.746538       5.266891  2.746538       5.266891  15.84888 9.500442  15.84888 9.500442  0.000000       0.000000 
1 1 1 9  0  23 o 167.0409 3.194349  279.5006       10.66303  279.5006       10.66303  279.5006       10.66303  167.0409 3.194349  167.0409 3.194349  0.000000       0.000000 
1 1 1 9  0  24 o 157.5460 3.109922  248.6748       9.790600  248.6748       9.790600  248.6748       9.790600  157.5460 3.109922  157.5460 3.109922  0.000000       0.000000 
1 1 1 9  0  25 f 126.8083 3.535212  161.3349       8.950483  161.3349       8.950483  161.3349       8.950483  126.8083 3.535212  126.8083 3.535212  0.000000       0.000000 
1 1 1 9  0  26 o 46.59876 9.808113  24.49266       8.045741  24.49266       8.045741  24.49266       8.045741  46.59876 9.808113  46.59876 9.808113  0.000000       0.000000 
1 1 1 9  0  27 o 154.6851 3.681098  239.9828       11.37390  239.9828       11.37390  239.9828       11.37390  154.6851 3.681098  154.6851 3.681098  0.000000       0.000000 
1 1 1 9  0  28 o 70.87016 6.580246  51.73186       9.176668  51.73186       9.176668  51.73186       9.176668  70.87016 6.580246  70.87016 6.580246  0.000000       0.000000 
1 1 1 9  0  29 o 231.9767 3.972389  539.5170       18.41796  539.5170       18.41796  539.5170       18.41796  231.9767 3.972389  231.9767 3.972389  0.000000       0.000000 
1 1 1 9  0  30 o 18.91764 12.48928  -1.195552      11.69702  -1.195552      11.69702  -1.195552      11.69702  18.91764 12.48928  18.91764 12.48928  0.000000       0.000000 
1 1 1 9  0  31 o 43.09921 15.12587  24.88040       11.79396  24.88040       11.79396  24.88040       11.79396  43.09921 15.12587  43.09921 15.12587  0.000000       0.000000 
1 1 1 9  0  32 o 42.71546 17.83072  26.81914       15.15443  26.81914       15.15443  26.81914       15.15443  42.71546 17.83072  42.71546 17.83072  0.000000       0.000000 
1 1 1 9  0  33 f 17.42029 12.28765  -14.37893      15.80067  -14.37893      15.80067  -14.37893      15.80067  17.42029 12.28765  17.42029 12.28765  0.000000       0.000000 
1 1 1 9  0  34 o 135.4419 6.497139  186.7323       17.51322  186.7323       17.51322  186.7323       17.51322  135.4419 6.497139  135.4419 6.497139  0.000000       0.000000 
1 1 1 9  0  35 o 93.86136 10.66750  94.48091       19.58120  94.48091       19.58120  94.48091       19.58120  93.86136 10.66750  93.86136 10.66750  0.000000       0.000000 
1 1 1 9  0  36 o 43.30172 21.56358  32.37684       22.45699  32.37684       22.45699  32.37684       22.45699  43.30172 21.56358  43.30172 21.56358  0.000000       0.000000 
1 1 1 9  0  37 o 102.0058 12.77567  115.9039       25.39740  115.9039       25.39740  115.9039       25.39740  102.0058 12.77567  102.0058 12.77567  0.000000       0.000000 
1 1 1 9  1  0  o 101.6869 1.701090  103.4960       3.457407  103.4960       3.457407  103.4960       3.457407  101.6869 1.701090  101.6869 1.701090  0.000000       0.000000 
1 1 1 9  1  1  o 255.2940 1.449932  651.8989       5.234579  644.4025       10.46916  659.3954       10.46916  253.8258 2.062273  256.7621 2.038688  -2.936371      2.899865 
1 1 1 9  1  2  o 251.3447 1.394121  632.8508       4.943769  582.6862       9.887537  683.0156       9.887537  241.3655 2.048250  261.3240 1.891816  -19.95853      2.788243 
1 1 1 9  1  3  o 170.1654 1.067479  289.5982       2.568821  287.1263       5.137642  292.0701       5.137642  169.4391 1.516073  170.8918 1.503186  -1.452652      2.134958 
1 1 1 9  1  4  o 283.1514 1.558094  802.1668       6.236257  773.8452       12.47251  830.4885       12.47251  278.1502 2.242047  288.1525 2.164221  -10.00229      3.116188 
1 1 1 9  1  5  o 415.1989 2.146150  1724.519       12.60176  1724.923       25.20353  1724.115       25.20353  415.2475 3.034760  415.1502 3.035471  0.9729004E-01  4.292301 
1 1 1 9  1  6  o 315.6689 1.674877  997.8013       7.464122  930.1394       14.92824  1065.463       14.92824  304.9517 2.447640  326.3861 2.286899  -21.43439      3.349754 
1 1 1 9  1  7  o 524.5945 2.652687  2753.276       19.67814  2709.767       39.35628  2796.784       39.35628  520.4477 3.781003  528.7414 3.721694  -8.293701      5.305374 
1 1 1 9  1  8  o 56.56087 1.141460  32.57071       0.8885859 41.16576       1.777172  23.97566       1.777172  64.15893 1.384976  48.96283 1.814817  15.19610       2.282919 
1 1 1 9  1  9  o 469.9456 2.376675  2210.091       15.78452  2305.056       31.56903  2115.125       31.56903  480.0495 3.288102  459.8417 3.432598  20.20782       4.753351 
1 1 1 9  1  10 o 359.0007 1.858416  1288.999       9.435166  1282.924       18.87033  1295.073       18.87033  358.1546 2.634384  359.8467 2.621996  -1.692108      3.716832 
1 1 1 9  1  11 o 602.8873 3.339895  3637.143       28.46706  3530.077       56.93412  3744.210       56.93412  594.0078 4.792371  611.7668 4.653254  -17.75897      6.679790 
1 1 1 9  1  12 o 335.2799 1.765077  1124.320       8.368864  1136.711       16.73773  1111.928       16.73773  337.1279 2.482400  333.4320 2.509916  3.695923       3.530154 
1 1 1 9  1  13 o 370.7538 1.953761  1374.949       10.24297  1351.846       20.48594  1398.053       20.48594  367.6381 2.786156  373.8696 2.739718  -6.231445      3.907521 
1 1 1 9  1  14 o 523.7878 2.619830  2744.971       19.40348  2690.735       38.80697  2799.207       38.80697  518.6105 3.741437  528.9651 3.668198  -10.35461      5.239659 
1 1 1 9  1  15 o 251.0525 1.543244  630.5567       5.476921  609.7314       10.95384  651.3820       10.95384  246.9049 2.218231  255.2001 2.146128  -8.295166      3.086489 
1 1 1 9  1  16 o 218.9062 1.315154  479.2709       4.071339  475.0865       8.142678  483.4553       8.142678  217.9505 1.868011  219.8620 1.851771  -1.911514      2.630308 
1 1 1 9  1  17 f 130.0574 1.150293  169.9946       2.100294  193.6148       4.200588  146.3743       4.200588  139.1381 1.509503  120.9767 1.736114  18.16139       2.300585 
1 1 1 9  1  18 o 252.1378 1.631615  636.0659       5.816198  654.1285       11.63240  618.0034       11.63240  255.7197 2.274443  248.5560 2.339995  7.163742       3.263230 
1 1 1 9  1  19 o 401.4686 2.780678  1613.672       15.78452  1576.642       31.56903  1650.702       31.56903  396.8568 3.977383  406.0804 3.887042  -9.223572      5.561356 
1 1 1 9  1  20 o 80.28049 1.813764  64.64059       2.051826  70.95763       4.103651  58.32355       4.103651  84.21484 2.436418  76.34613 2.687531  7.868713       3.627527 
1 1 1 9  1  21 o 69.56654 1.877184  48.51678       1.841796  44.39698       3.683592  52.63659       3.683592  66.60548 2.765232  72.52760 2.539442  -5.922112      3.754367 
1 1 1 9  1  22 o 165.0276 1.393227  272.6990       3.247378  288.6773       6.494755  256.7206       6.494755  169.8688 1.911698  160.1865 2.027248  9.682266       2.786453 
1 1 1 9  1  23 o 194.4826 1.509645  378.4406       4.152120  379.3454       8.304239  377.5359       8.304239  194.7152 2.132406  194.2500 2.137513  0.4652100      3.019291 
1 1 1 9  1  24 o 44.69628 3.923746  21.93999       2.132606  10.50147       4.265213  33.37852       4.265213  31.67689 6.923147  57.71568 3.695021  -26.03878      7.847493 
1 1 1 9  1  25 o 112.7945 1.863822  127.3747       2.972723  129.6689       5.945447  125.0806       5.945447  113.8115 2.611971  111.7776 2.659500  2.033936       3.727644 
1 1 1 9  1  26 o 69.78201 2.570276  48.79144       2.536509  48.62989       5.073017  48.95301       5.073017  69.66624 3.640944  69.89777 3.628884  -0.2315292     5.140552 
1 1 1 9  1  27 o 110.2962 1.960093  121.9301       3.053504  114.8376       6.107008  129.0227       6.107008  107.0810 2.851584  113.5114 2.690041  -6.430435      3.920185 
1 1 1 9  1  28 o 114.3769 2.223086  132.8840       3.522031  102.1389       7.044063  163.6290       7.044063  100.9367 3.489347  127.8172 2.755523  -26.88048      4.446173 
1 1 1 9  1  29 o 140.7202 2.138036  199.5926       4.216744  230.2568       8.433488  168.9283       8.433488  151.6157 2.781206  129.8247 3.248029  21.79097       4.276072 
1 1 1 9  1  30 o 71.90955 4.127298  52.92741       4.103651  40.26102       8.207302  65.59380       8.207302  63.10238 6.503164  80.71671 5.084017  -17.61433      8.254597 
1 1 1 9  1  31 o 59.25815 5.112784  35.68884       4.281368  34.08938       8.562737  37.28830       8.562737  57.90858 7.393323  60.60771 7.064065  -2.699131      10.22557 
1 1 1 9  1  32 o 42.42166 8.196925  19.46811       5.169954  24.75116       10.33991  14.18506       10.33991  47.77073 11.03621  37.07260 12.12272  10.69813       16.39385 
1 1 1 9  1  33 o 145.6328 2.722293  213.5030       5.606169  210.0617       11.21234  216.9442       11.21234  144.4513 3.881010  146.8143 3.818545  -2.362976      5.444586 
1 1 1 9  1  34 o 62.76690 7.424312  42.86215       6.284725  32.24759       12.56945  53.47672       12.56945  53.84764 11.98421  71.68616 8.767001  -17.83851      14.84862 
1 1 1 9  1  35 o 29.26418 12.62715  1.163240       13.47419  1.163240       13.47419  ?              ?         29.26418 12.62715  ?        ?         ?              ?        
1 1 1 9  1  36 o 79.90540 9.806235  68.40495       15.67142  68.40495       15.67142  ?              ?         79.90540 9.806235  ?        ?         ?              ?        
1 1 1 9  1  37 o 144.4991 4.313591  216.1849       8.772766  192.5808       17.54553  239.7889       17.54553  136.3315 6.434878  152.6666 5.746356  -16.33511      8.627181 
1 1 1 9  1  38 o 43.42634 16.15604  23.10323       18.74108  23.10323       18.74108  ?              ?         43.42634 16.15604  ?        ?         ?              ?        
1 1 1 9  1  39 o 31.23684 14.45918  -4.782208      21.42300  -4.782208      21.42300  ?              ?         31.23684 14.45918  ?        ?         ?              ?        
1 1 1 9  2  0  o 72.08118 1.773068  52.05498       2.552665  52.05498       2.552665  52.05498       2.552665  72.08118 1.773068  72.08118 1.773068  0.000000       0.000000 
1 1 1 9  2  1  o 155.4192 1.039591  242.0669       2.278011  263.8615       4.556022  220.2724       4.556022  162.4308 1.402451  148.4077 1.534969  14.02309       2.079182 
1 1 1 9  2  2  o 221.7020 1.285377  492.1797       4.022871  526.1721       8.045741  458.1872       8.045741  229.3682 1.753892  214.0357 1.879532  15.33250       2.570755 
1 1 1 9  2  3  o 107.6996 0.9079755 117.4549       1.357113  143.4339       2.714226  91.47588       2.714226  119.7605 1.133190  95.63873 1.418999  24.12173       1.815951 
1 1 1 9  2  4  o 53.78509 1.125253  30.42195       0.7916492 43.55687       1.583298  17.28703       1.583298  65.99564 1.199548  41.57453 1.904169  24.42111       2.250505 
1 1 1 9  2  5  o 317.7061 1.711704  1009.627       7.690307  1022.262       15.38061  996.9933       15.38061  319.6944 2.405518  315.7177 2.435817  3.976624       3.423408 
1 1 1 9  2  6  o 406.5339 2.093765  1653.271       12.03630  1681.269       24.07260  1625.272       24.07260  409.9775 2.935844  403.0903 2.986006  6.887177       4.187531 
1 1 1 9  2  7  o 322.2251 1.726888  1038.579       7.868025  1016.607       15.73605  1060.552       15.73605  318.8156 2.467891  325.6346 2.416213  -6.818939      3.453776 
1 1 1 9  2  8  o 194.8189 1.178957  379.6362       3.247378  389.5560       6.494755  369.7163       6.494755  197.3649 1.645368  192.2730 1.688941  5.091843       2.357914 
1 1 1 9  2  9  o 368.5261 1.929022  1358.745       10.04910  1311.940       20.09820  1405.549       20.09820  362.1759 2.774646  374.8763 2.680644  -12.70041      3.858045 
1 1 1 9  2  10 o 411.3908 2.159866  1693.871       12.55330  1606.046       25.10659  1781.695       25.10659  400.7167 3.132711  422.0649 2.974257  -21.34827      4.319731 
1 1 1 9  2  11 o 286.5652 1.803169  821.6835       7.302560  786.4470       14.60512  856.9199       14.60512  280.4172 2.604177  292.7133 2.494783  -12.29614      3.606339 
1 1 1 9  2  12 o 223.8994 1.350100  502.1157       4.265213  541.2619       8.530425  462.9694       8.530425  232.6413 1.833386  215.1575 1.982368  17.48384       2.700201 
1 1 1 9  2  13 o 62.30473 1.301889  38.82312       1.147084  39.19472       2.294167  38.45153       2.294167  62.60293 1.832316  62.00652 1.849940  0.5964088      2.603778 
1 1 1 9  2  14 o 319.1681 1.739651  1018.917       7.851869  1006.622       15.70374  1031.212       15.70374  317.2420 2.475040  321.0942 2.445347  -3.852173      3.479303 
1 1 1 9  2  15 o 309.8299 1.689489  960.4320       7.399497  993.3421       14.79899  927.5222       14.79899  315.1409 2.347996  304.5190 2.429897  10.62195       3.378977 
1 1 1 9  2  16 o 173.0976 1.175073  299.7119       2.875787  291.7793       5.751574  307.6446       5.751574  170.8062 1.683654  175.3890 1.639662  -4.582748      2.350146 
1 1 1 9  2  17 o 365.5945 2.149896  1337.209       11.11540  1328.517       22.23080  1345.901       22.23080  364.4057 3.050282  366.7832 3.030510  -2.377502      4.299792 
1 1 1 9  2  18 o 550.6334 3.087195  3035.474       24.04029  3025.069       48.08057  3045.878       48.08057  549.6886 4.373437  551.5782 4.358455  -1.889587      6.174389 
1 1 1 9  2  19 o 120.9030 1.561220  146.3582       2.665757  155.1956       5.331515  137.5208       5.331515  124.5577 2.140179  117.2482 2.273602  7.309494       3.122440 
1 1 1 9  2  20 o 182.1218 1.555685  331.8302       4.006714  334.4637       8.013429  329.1968       8.013429  182.8448 2.191320  181.3988 2.208787  1.445999       3.111370 
1 1 1 9  2  21 o 132.2143 1.583363  175.0514       2.956567  164.5661       5.913135  185.5367       5.913135  128.2490 2.305334  136.1796 2.171080  -7.930557      3.166726 
1 1 1 9  2  22 o 138.0824 1.600075  191.0460       3.118129  205.2149       6.236257  176.8771       6.236257  143.2130 2.177267  132.9518 2.345308  10.26120       3.200150 
1 1 1 9  2  23 o 130.5816 1.589665  171.0609       2.924255  188.4125       5.848510  153.7092       5.848510  137.2256 2.130984  123.9376 2.359458  13.28796       3.179329 
1 1 1 9  2  24 o 123.4726 1.615632  152.9337       2.811163  167.7650       5.622325  138.1024       5.622325  129.4785 2.171143  117.4667 2.393158  12.01181       3.231264 
1 1 1 9  2  25 o 179.6264 1.571540  322.9929       3.990559  333.6236       7.981117  312.3622       7.981117  182.5855 2.185583  176.6673 2.258799  5.918228       3.143079 
1 1 1 9  2  26 o 202.0942 1.591459  409.2504       4.539866  380.2502       9.079732  438.2505       9.079732  194.9193 2.329100  209.2691 2.169391  -14.34984      3.182918 
1 1 1 9  2  27 o 76.64972 2.776768  58.98595       3.005036  55.09232       6.010072  62.87957       6.010072  74.10983 4.054841  79.18960 3.794736  -5.079765      5.553535 
1 1 1 9  2  28 o 90.34405 2.532691  82.18610       3.215065  92.89761       6.430130  71.47462       6.430130  96.27222 3.339557  84.41588 3.808603  11.85634       5.065382 
1 1 1 9  2  29 o 104.4232 2.636281  110.2654       3.845154  90.44189       7.690307  130.0890       7.690307  94.93127 4.050460  113.9151 3.375455  -18.98385      5.272563 
1 1 1 9  2  30 o 119.7824 2.565627  143.9832       4.345993  142.7230       8.691985  145.2434       8.691985  119.2564 3.644243  120.3084 3.612375  -1.052055      5.131254 
1 1 1 9  2  31 o 123.2550 2.756073  153.0791       4.782208  169.8330       9.564416  136.3252       9.564416  130.0514 3.677167  116.4585 4.106360  13.59286       5.512146 
1 1 1 9  2  32 o 137.1266 2.773081  189.4627       5.363828  173.8397       10.72766  205.0856       10.72766  131.4301 4.081126  142.8232 3.755572  -11.39310      5.546162 
1 1 1 9  2  33 o 42.76261 6.730704  17.49706       5.266891  -5.234579      10.53378  40.22871       10.53378  23.09558 10.48974  62.42963 8.436523  -39.33405      13.46141 
1 1 1 9  2  34 o 55.91068 12.45906  34.96181       13.57113  34.96181       13.57113  ?              ?         55.91068 12.45906  ?        ?         ?              ?        
1 1 1 9  2  35 o 69.69064 9.968521  51.60260       13.89425  51.60260       13.89425  ?              ?         69.69064 9.968521  ?        ?         ?              ?        
1 1 1 9  2  36 o 82.62173 9.386068  72.79942       15.50986  72.79942       15.50986  ?              ?         82.62173 9.386068  ?        ?         ?              ?        
1 1 1 9  2  37 f 55.37625 14.87949  37.93454       16.83466  37.93454       16.83466  ?              ?         55.37625 14.87949  ?        ?         ?              ?        
1 1 1 9  2  38 o 74.14525 14.12650  67.11247       20.19513  67.11247       20.19513  ?              ?         74.14525 14.12650  ?        ?         ?              ?        
1 1 1 9  2  39 o 31.77570 14.56441  -2.358792      21.09988  -2.358792      21.09988  ?              ?         31.77570 14.56441  ?        ?         ?              ?        
1 1 1 9  3  0  o 206.4178 2.481931  426.3274       10.24297  426.3274       10.24297  426.3274       10.24297  206.4178 2.481931  206.4178 2.481931  0.000000       0.000000 
1 1 1 9  3  1  o 259.2469 1.433172  672.5303       5.250735  643.3685       10.50147  701.6921       10.50147  253.6225 2.070295  264.8712 1.982373  -11.24867      2.866343 
1 1 1 9  3  2  o 257.9197 1.462655  665.6478       5.331515  693.7432       10.66303  637.5522       10.66303  263.3662 2.024373  252.4731 2.111716  10.89310       2.925309 
1 1 1 9  3  3  o 112.2591 0.9122272 126.6316       1.437894  144.0478       2.875787  109.2153       2.875787  120.0163 1.198082  104.5020 1.375949  15.51434       1.824454 
1 1 1 9  3  4  o 283.2781 1.562322  803.1686       6.252413  760.9526       12.50483  845.3845       12.50483  275.8268 2.266790  290.7294 2.150595  -14.90262      3.124643 
1 1 1 9  3  5  o 215.4769 1.261480  465.5706       3.828998  417.9908       7.657995  513.1503       7.657995  204.4363 1.872954  226.5175 1.690376  -22.08113      2.522960 
1 1 1 9  3  6  o 336.3055 1.773272  1131.251       8.433488  1119.715       16.86698  1142.786       16.86698  334.5904 2.520541  338.0205 2.494964  -3.430054      3.546543 
1 1 1 9  3  7  o 315.2901 1.692437  994.3599       7.544902  1016.962       15.08980  971.7574       15.08980  318.8745 2.366104  311.7057 2.420521  7.168762       3.384874 
1 1 1 9  3  8  o 283.5413 1.547835  804.2833       6.203945  831.5872       12.40789  776.9795       12.40789  288.3560 2.151488  278.7265 2.225818  9.629578       3.095669 
1 1 1 9  3  9  o 133.8700 1.032858  179.2520       1.954889  174.4537       3.909778  184.0504       3.909778  132.0779 1.480104  135.6622 1.440998  -3.584335      2.065716 
1 1 1 9  3  10 o 262.1943 1.703643  687.5392       6.317038  684.4373       12.63408  690.6412       12.63408  261.6028 2.414744  262.7858 2.403873  -1.183044      3.407286 
1 1 1 9  3  11 o 424.2656 2.249088  1800.776       13.49035  1748.769       26.98070  1852.782       26.98070  418.1365 3.226302  430.3946 3.134414  -12.25806      4.498175 
1 1 1 9  3  12 o 507.7185 2.610678  2578.999       18.74108  2641.782       37.48217  2516.217       37.48217  513.9013 3.646826  501.5357 3.736740  12.36563       5.221356 
1 1 1 9  3  13 o 279.7608 1.545150  783.2965       6.107008  824.1553       12.21402  742.4377       12.21402  287.0633 2.127409  272.4583 2.241447  14.60495       3.090299 
1 1 1 9  3  14 o 714.6942 3.483043  5112.051       35.20415  5116.219       70.40831  5107.882       70.40831  714.9858 4.923756  714.4026 4.927775  0.5831909      6.966085 
1 1 1 9  3  15 o 58.80230 1.540535  34.96182       1.260176  27.72388       2.520353  42.19975       2.520353  52.64784 2.393596  64.95676 1.940023  -12.30893      3.081070 
1 1 1 9  3  16 o 154.2428 1.196808  238.5126       2.601133  261.9551       5.202266  215.0701       5.202266  161.8420 1.607205  146.6436 1.773779  15.19846       2.393616 
1 1 1 9  3  17 o 79.29497 1.443671  62.97650       1.615611  67.62946       3.231221  58.32355       3.231221  82.22892 1.964772  76.36101 2.115753  5.867912       2.887341 
1 1 1 9  3  18 o 423.4551 2.963065  1795.412       17.73941  1745.829       35.47881  1844.995       35.47881  417.6006 4.247936  429.3097 4.132076  -11.70917      5.926130 
1 1 1 9  3  19 o 307.6091 2.306517  947.0226       10.03294  931.7551       20.06589  962.2900       20.06589  305.1274 3.288116  310.0907 3.235487  -4.963287      4.613033 
1 1 1 9  3  20 o 196.1799 1.659772  385.0808       4.604490  390.8162       9.208981  379.3454       9.208981  197.6416 2.329717  194.7181 2.364696  2.923553       3.319543 
1 1 1 9  3  21 o 156.1912 1.545706  244.3288       3.408938  228.5766       6.817877  260.0810       6.817877  151.1486 2.255356  161.2338 2.114283  -10.08519      3.091412 
1 1 1 9  3  22 o 36.99701 4.445989  14.84746       2.148762  7.496434       4.297524  22.19849       4.297524  26.93729 7.629940  47.05674 4.566322  -20.11945      8.891978 
1 1 1 9  3  23 o 155.3980 1.728767  241.7762       3.796685  231.5493       7.593370  252.0030       7.593370  152.1075 2.496055  158.6885 2.392540  -6.581055      3.457533 
1 1 1 9  3  24 o 140.5318 1.560806  197.6377       3.101973  198.0416       6.203945  197.2337       6.203945  140.6756 2.205055  140.3881 2.209569  0.2874146      3.121612 
1 1 1 9  3  25 o 75.66111 2.069442  57.33802       2.213387  55.41545       4.426773  59.26060       4.426773  74.39059 2.975358  76.93163 2.877083  -2.541031      4.138884 
1 1 1 9  3  26 o 208.7892 1.641517  436.3119       4.846832  432.8221       9.693664  439.8015       9.693664  207.9535 2.330729  209.6249 2.312145  -1.671417      3.283034 
1 1 1 9  3  27 o 58.16650 3.458608  34.50945       2.778851  42.97524       5.557701  26.04365       5.557701  65.44372 4.246169  50.88929 5.460580  14.55442       6.917216 
1 1 1 9  3  28 o 35.90919 5.353639  13.34495       3.134285  26.26983       6.268569  0.4200588      6.268569  51.05577 6.138943  20.76260 8.772637  30.29317       10.70728 
1 1 1 9  3  29 o 35.66008 7.033803  13.31263       3.748217  9.984474       7.496434  16.64079       7.496434  31.70613 10.32212  39.61404 9.557791  -7.907911      14.06761 
1 1 1 9  3  30 o 90.31978 3.099394  82.00841       3.958246  80.29585       7.916492  83.72095       7.916492  89.37173 4.428969  91.26782 4.336957  -1.896095      6.198788 
1 1 1 9  3  31 o 37.71741 7.038232  12.95720       4.798364  28.75787       9.596727  -2.843475      9.596727  52.12904 9.561606  23.30578 10.33066  28.82326       14.07646 
1 1 1 9  3  32 o 61.01394 4.964742  38.48384       4.184432  47.78976       8.368864  29.17793       8.368864  68.64000 6.096200  53.38788 7.837793  15.25212       9.929484 
1 1 1 9  3  33 o 90.22839 4.233299  82.81621       5.396140  87.11373       10.79228  78.51868       10.79228  92.60986 5.826745  87.84692 6.142663  4.762939       8.466598 
1 1 1 9  3  34 o 42.70893 13.01261  20.25976       12.11708  20.25976       12.11708  ?              ?         42.70893 13.01261  ?        ?         ?              ?        
1 1 1 9  3  35 o 95.05107 5.339748  93.65694       7.173312  97.35670       14.34662  89.95721       14.34662  96.99726 7.395375  93.10488 7.704549  3.892380       10.67950 
1 1 1 9  3  36 o 86.52435 8.888026  79.45573       15.38061  79.45573       15.38061  ?              ?         86.52435 8.888026  ?        ?         ?              ?        
1 1 1 9  3  37 o 55.65527 16.15205  39.61477       19.03189  39.61477       19.03189  ?              ?         55.65527 16.15205  ?        ?         ?              ?        
1 1 1 9  3  38 o 47.90676 16.89070  30.24423       20.19513  30.24423       20.19513  ?              ?         47.90676 16.89070  ?        ?         ?              ?        
1 1 1 9  3  39 o 32.51205 14.72398  1.066303       20.55057  1.066303       20.55057  ?              ?         32.51205 14.72398  ?        ?         ?              ?        
1 1 1 9  4  0  o 40.66787 2.767160  16.77004       2.229543  16.77004       2.229543  16.77004       2.229543  40.66787 2.767160  40.66787 2.767160  0.000000       0.000000 
1 1 1 9  4  1  o 188.6680 1.156553  355.9998       3.085816  353.4310       6.171633  358.5686       6.171633  187.9872 1.641504  189.3487 1.629700  -1.361542      2.313106 
1 1 1 9  4  2  o 609.4342 3.029258  3716.793       26.10827  3716.519       52.21654  3717.068       52.21654  609.4117 4.284176  609.4567 4.283860  -0.4504395E-01 6.058517 
1 1 1 9  4  3  o 111.9445 0.9394064 125.3714       1.486362  120.4922       2.972723  130.2505       2.972723  109.7653 1.354128  114.1238 1.302412  -4.358536      1.878813 
1 1 1 9  4  4  o 602.3078 2.997627  3630.552       25.52665  3727.893       51.05330  3533.211       51.05330  610.3884 4.182034  594.2272 4.295773  16.16125       5.995255 
1 1 1 9  4  5  o 139.2707 0.9599403 194.0025       1.890265  189.2850       3.780529  198.7201       3.780529  137.5770 1.373968  140.9644 1.340952  -3.387344      1.919881 
1 1 1 9  4  6  o 331.3962 1.786024  1098.567       8.368864  1123.399       16.73773  1073.735       16.73773  335.1428 2.497104  327.6496 2.554211  7.493134       3.572047 
1 1 1 9  4  7  o 643.1894 3.187091  4139.647       28.98405  4042.872       57.96811  4236.422       57.96811  635.6663 4.559634  650.7125 4.454204  -15.04614      6.374181 
1 1 1 9  4  8  o 246.7252 1.398484  608.8268       4.879144  618.6497       9.758288  599.0038       9.758288  248.7158 1.961735  244.7345 1.993648  3.981293       2.796969 
1 1 1 9  4  9  o 458.8944 2.333762  2106.966       15.13827  2031.695       30.27654  2182.238       30.27654  450.6931 3.358887  467.0958 3.240935  -16.40271      4.667525 
1 1 1 9  4  10 o 491.2315 2.607001  2413.739       18.11099  2415.176       36.22199  2412.301       36.22199  491.3779 3.685757  491.0851 3.687954  0.2927551      5.214002 
1 1 1 9  4  11 o 649.6821 3.294845  4224.063       30.26039  4085.168       60.52078  4362.957       60.52078  638.9928 4.735639  660.3715 4.582328  -21.37872      6.589689 
1 1 1 9  4  12 o 582.7489 2.899407  3397.387       23.89488  3404.673       47.78976  3390.101       47.78976  583.3741 4.095979  582.1238 4.104777  1.250305       5.798814 
1 1 1 9  4  13 o 466.8306 2.351815  2180.073       15.52602  2157.648       31.05204  2202.497       31.05204  464.4288 3.343035  469.2324 3.308812  -4.803589      4.703629 
1 1 1 9  4  14 o 387.4091 2.007289  1502.324       10.98615  1423.515       21.97231  1581.134       21.97231  377.2377 2.912262  397.5804 2.763253  -20.34271      4.014578 
1 1 1 9  4  15 f 345.8843 1.876049  1196.683       9.176668  1203.372       18.35334  1189.994       18.35334  346.8512 2.645707  344.9175 2.660540  1.933746       3.752098 
1 1 1 9  4  16 o 51.26939 1.850885  26.94839       1.292489  18.64415       2.584977  35.25262       2.584977  43.17075 2.993898  59.36802 2.177079  -16.19727      3.701770 
1 1 1 9  4  17 o 366.7770 2.124243  1345.933       11.01847  1347.807       22.03693  1344.059       22.03693  367.0325 3.002041  366.5215 3.006226  0.5109863      4.248487 
1 1 1 9  4  18 o 429.4299 2.873242  1846.061       17.44860  1865.966       34.89719  1826.157       34.89719  431.7474 4.041390  427.1124 4.085247  4.635040       5.746484 
1 1 1 9  4  19 o 128.5881 1.635985  165.5031       2.972723  157.9421       5.945447  173.0642       5.945447  125.6481 2.365912  131.5282 2.260143  -5.880066      3.271970 
1 1 1 9  4  20 o 148.6867 1.576582  221.3225       3.312002  210.1909       6.624004  232.4541       6.624004  144.9434 2.285032  152.4300 2.172802  -7.486588      3.153163 
1 1 1 9  4  21 o 108.3664 1.655572  118.0204       2.520353  102.3651       5.040706  133.6756       5.040706  101.1431 2.491868  115.5897 2.180430  -14.44661      3.311145 
1 1 1 9  4  22 o 273.8959 2.031265  750.9197       7.868025  753.2300       15.73605  748.6093       15.73605  274.3177 2.868216  273.4742 2.877063  0.8435364      4.062531 
1 1 1 9  4  23 o 89.95506 1.961206  81.15213       2.488041  88.11541       4.976081  74.18884       4.976081  93.82548 2.651775  86.08463 2.890226  7.740845       3.922412 
1 1 1 9  4  24 o 142.4592 1.780741  203.1792       3.586656  208.6076       7.173312  197.7507       7.173312  144.3644 2.484446  140.5539 2.551801  3.810532       3.561483 
1 1 1 9  4  25 o 124.2710 1.734411  154.9371       3.037348  169.9622       6.074697  139.9119       6.074697  130.3163 2.330751  118.2256 2.569111  12.09067       3.468823 
1 1 1 9  4  26 o 169.7470 1.581571  288.3865       3.796685  287.6110       7.593370  289.1620       7.593370  169.5185 2.239687  169.9754 2.233667  -0.4568634     3.163142 
1 1 1 9  4  27 o 169.9847 1.693817  289.2913       4.071339  294.5581       8.142678  284.0244       8.142678  171.5339 2.373489  168.4355 2.417151  3.098450       3.387635 
1 1 1 9  4  28 o 208.4130 1.819885  434.9547       5.363828  431.7558       10.72766  438.1536       10.72766  207.6456 2.583165  209.1805 2.564211  -1.534897      3.639769 
1 1 1 9  4  29 o 63.13128 3.858957  40.27718       3.425095  45.26941       6.850189  35.28493       6.850189  67.08513 5.105595  59.17742 5.787841  7.907707       7.717914 
1 1 1 9  4  30 o 138.5683 2.293422  192.6454       4.491398  200.6266       8.982796  184.6643       8.982796  141.4482 3.175295  135.6885 3.310080  5.759705       4.586843 
1 1 1 9  4  31 o 110.6068 2.964343  123.0126       4.636803  122.2371       9.273605  123.7881       9.273605  110.2562 4.205481  110.9573 4.178906  -0.7011261     5.928687 
1 1 1 9  4  32 o 90.43690 4.071267  83.70480       5.121486  66.53085       10.24297  100.8787       10.24297  80.94192 6.327359  99.93189 5.124977  -18.98997      8.142534 
1 1 1 9  4  33 o 21.21392 7.015073  -9.612884      5.266891  -6.656316      10.53378  -12.56945      10.53378  22.40571 10.27847  20.02213 9.549763  2.383579       14.03015 
1 1 1 9  4  34 o 251.6441 2.232206  637.3585       7.932648  676.3593       15.86530  598.3576       15.86530  259.3933 3.058154  243.8949 3.252486  15.49840       4.464412 
1 1 1 9  4  35 o 93.26700 5.385478  90.71654       7.044063  77.71088       14.08813  103.7222       14.08813  86.29472 8.162797  100.2393 7.027248  -13.94456      10.77096 
1 1 1 9  4  36 o 24.55609 11.57615  -12.95720      14.96055  -12.95720      14.96055  ?              ?         24.55609 11.57615  ?        ?         ?              ?        
1 1 1 9  4  37 o 74.60468 11.84562  62.75032       17.67478  62.75032       17.67478  ?              ?         74.60468 11.84562  ?        ?         ?              ?        
1 1 1 9  4  38 o 28.57494 13.25514  -7.722619      18.12715  -7.722619      18.12715  ?              ?         28.57494 13.25514  ?        ?         ?              ?        
1 1 1 9  4  39 o 39.58160 16.39214  18.06253       21.19681  18.06253       21.19681  ?              ?         39.58160 16.39214  ?        ?         ?              ?        
1 1 1 9  5  0  o 188.9893 2.368821  357.3731       8.950483  357.3731       8.950483  357.3731       8.950483  188.9893 2.368821  188.9893 2.368821  0.000000       0.000000 
1 1 1 9  5  1  o 276.5167 1.516370  764.7816       5.929292  776.5917       11.85858  752.9715       11.85858  278.6522 2.127847  274.3812 2.160969  4.271027       3.032741 
1 1 1 9  5  2  o 364.7935 1.920727  1331.538       9.903693  1281.470       19.80739  1381.606       19.80739  357.9310 2.766928  371.6559 2.664748  -13.72495      3.841455 
1 1 1 9  5  3  o 273.1376 1.506081  746.2667       5.816198  765.2502       11.63240  727.2833       11.63240  276.6126 2.102651  269.6625 2.156844  6.950134       3.012161 
1 1 1 9  5  4  o 250.4942 1.445726  627.5516       5.121486  625.0475       10.24297  630.0559       10.24297  249.9943 2.048641  250.9940 2.040481  -0.9997101     2.891452 
1 1 1 9  5  5  o 195.4493 1.181870  382.2858       3.263534  362.6400       6.527067  401.9316       6.527067  190.4235 1.713830  200.4751 1.627900  -10.05162      2.363741 
1 1 1 9  5  6  o 573.4270 2.857229  3289.835       23.16786  3230.834       46.33571  3348.838       46.33571  568.2823 4.076821  578.5717 4.004319  -10.28937      5.714459 
1 1 1 9  5  7  o 401.3324 2.087032  1612.735       11.82627  1507.106       23.65254  1718.364       23.65254  388.1726 3.046652  414.4921 2.853195  -26.31949      4.174064 
1 1 1 9  5  8  o 633.1082 3.148818  4009.929       28.19241  3981.220       56.38481  4038.639       56.38481  630.8408 4.469021  635.3755 4.437125  -4.534668      6.297637 
1 1 1 9  5  9  o 381.9515 2.024935  1459.123       10.93768  1448.330       21.87537  1469.915       21.87537  380.5388 2.874263  383.3643 2.853078  -2.825562      4.049870 
1 1 1 9  5  10 o 354.1689 1.955571  1254.926       9.790600  1297.723       19.58120  1212.128       19.58120  360.2108 2.718019  348.1269 2.812365  12.08392       3.911142 
1 1 1 9  5  11 o 312.5883 1.779844  977.2668       7.868025  972.4361       15.73605  982.0975       15.73605  311.8156 2.523294  313.3610 2.510850  -1.545380      3.559688 
1 1 1 9  5  12 o 403.9225 2.121316  1631.977       12.11708  1613.737       24.23416  1650.217       24.23416  401.6646 3.016716  406.1804 2.983177  -4.515778      4.242631 
1 1 1 9  5  13 o 328.9136 1.774911  1082.088       8.255772  1092.767       16.51154  1071.408       16.51154  330.5370 2.497684  327.2902 2.522462  3.246826       3.549822 
1 1 1 9  5  14 o 166.6028 1.145947  277.7235       2.698070  265.6387       5.396140  289.8083       5.396140  162.9760 1.655502  170.2296 1.584960  -7.253647      2.291895 
1 1 1 9  5  15 o 413.8564 2.111719  1713.355       12.35942  1720.173       24.71884  1706.537       24.71884  414.6801 2.980471  413.0327 2.992359  1.647461       4.223437 
1 1 1 9  5  16 o 493.5334 2.733231  2438.522       19.06421  2335.882       38.12841  2541.162       38.12841  483.1350 3.945938  503.9319 3.783092  -20.79694      5.466462 
1 1 1 9  5  17 o 219.5680 1.488128  482.2437       4.620646  487.7852       9.241293  476.7021       9.241293  220.8299 2.092401  218.3061 2.116591  2.523819       2.976256 
1 1 1 9  5  18 o 180.8888 1.687062  327.4357       4.313681  315.6903       8.627361  339.1813       8.627361  177.6422 2.428297  184.1354 2.342668  -6.493210      3.374125 
1 1 1 9  5  19 o 165.2314 1.556027  273.1675       3.635124  266.2203       7.270248  280.1146       7.270248  163.1292 2.228371  167.3337 2.172380  -4.204483      3.112053 
1 1 1 9  5  20 o 186.3934 1.520088  347.5986       4.006714  351.9770       8.013429  343.2203       8.013429  187.5679 2.136140  185.2189 2.163231  2.348984       3.040175 
1 1 1 9  5  21 o 121.4949 1.628092  147.7799       2.795006  140.7520       5.590013  154.8078       5.590013  118.6027 2.356613  124.3872 2.247021  -5.784531      3.256183 
1 1 1 9  5  22 o 135.4727 1.824269  183.8565       3.489719  195.5858       6.979438  172.1272       6.979438  139.8018 2.496191  131.1437 2.660989  8.658081       3.648538 
1 1 1 9  5  23 o 99.36787 2.059450  98.90769       2.891943  94.51323       5.783886  103.3021       5.783886  97.15666 2.976577  101.5791 2.846987  -4.422432      4.118901 
1 1 1 9  5  24 o 195.8040 1.864495  384.2568       5.153798  410.6236       10.30760  357.8901       10.30760  202.5370 2.544621  189.0711 2.725852  13.46591       3.728990 
1 1 1 9  5  25 o 262.7486 2.044607  691.4490       7.593370  665.4700       15.18674  717.4280       15.18674  257.8049 2.945394  267.6923 2.836604  -9.887390      4.089214 
1 1 1 9  5  26 o 110.8677 2.093816  123.1903       3.279690  129.4751       6.559380  116.9056       6.559380  113.7020 2.884460  108.0334 3.035812  5.668678       4.187632 
1 1 1 9  5  27 f 249.5647 1.810035  624.0619       6.381662  656.8427       12.76332  591.2812       12.76332  256.1322 2.491550  242.9971 2.626230  13.13516       3.620070 
1 1 1 9  5  28 o 176.1492 1.919945  310.7788       4.782208  305.0273       9.564416  316.5304       9.564416  174.5166 2.740260  177.7818 2.689932  -3.265167      3.839890 
1 1 1 9  5  29 o 180.1761 1.769005  325.1093       4.507554  325.5456       9.015107  324.6731       9.015107  180.2971 2.500070  180.0550 2.503431  0.2421265      3.538010 
1 1 1 9  5  30 o 130.9708 2.512333  172.1433       4.652959  169.5422       9.305918  174.7445       9.305918  129.9778 3.579811  131.9638 3.525935  -1.986053      5.024666 
1 1 1 9  5  31 o 120.0261 2.856933  144.8718       4.846832  150.3164       9.693664  139.4272       9.693664  122.2942 3.963257  117.7580 4.115927  4.536194       5.713866 
1 1 1 9  5  32 o 61.36128 6.853597  39.69556       5.767730  34.57407       11.53546  44.81704       11.53546  56.75995 10.55607  65.96262 8.743938  -9.202663      13.70719 
1 1 1 9  5  33 o 33.74775 6.834283  5.638482       4.959925  -15.05749      9.919850  26.33446       9.919850  18.32718 8.861562  49.16832 10.40684  -30.84114      13.66857 
1 1 1 9  5  34 o 59.57093 6.810718  38.32228       5.493076  30.21192       10.98615  46.43265       10.98615  52.32899 10.86043  66.81287 8.221584  -14.48388      13.62144 
1 1 1 9  5  35 o 55.17226 13.33516  35.28493       14.57281  35.28493       14.57281  ?              ?         55.17226 13.33516  ?        ?         ?              ?        
1 1 1 9  5  36 o 88.33125 9.437828  83.81788       16.67310  83.81788       16.67310  ?              ?         88.33125 9.437828  ?        ?         ?              ?        
1 1 1 9  5  37 o 73.92770 12.21635  62.29795       18.06253  62.29795       18.06253  ?              ?         73.92770 12.21635  ?        ?         ?              ?        
1 1 1 9  5  38 o 73.20194 14.46334  66.66010       20.42132  66.66010       20.42132  ?              ?         73.20194 14.46334  ?        ?         ?              ?        
1 1 1 9  6  0  o 127.5845 1.824316  162.8859       4.652959  162.8859       4.652959  162.8859       4.652959  127.5845 1.824316  127.5845 1.824316  0.000000       0.000000 
1 1 1 9  6  1  o 390.0671 2.031701  1522.923       11.19618  1443.484       22.39237  1602.363       22.39237  379.8843 2.947262  400.2499 2.797298  -20.36563      4.063401 
1 1 1 9  6  2  o 440.4536 2.280033  1940.655       14.20122  1914.046       28.40244  1967.264       28.40244  437.4329 3.246491  443.4742 3.202265  -6.041290      4.560066 
1 1 1 9  6  3  o 511.3912 2.569060  2616.191       18.57952  2597.902       37.15905  2634.479       37.15905  509.6031 3.645881  513.1794 3.620473  -3.576263      5.138120 
1 1 1 9  6  4  o 184.4843 1.140512  340.5869       2.972723  323.3160       5.945447  357.8578       5.945447  179.8034 1.653319  189.1651 1.571497  -9.361710      2.281023 
1 1 1 9  6  5  o 186.1243 1.181139  346.9685       3.101973  373.8523       6.203945  320.0848       6.203945  193.3463 1.604361  178.9024 1.733891  14.44395       2.362277 
1 1 1 9  6  6  o 190.4618 1.194284  362.9146       3.215065  348.9719       6.430130  376.8574       6.430130  186.8015 1.721113  194.1220 1.656208  -7.320480      2.388567 
1 1 1 9  6  7  o 418.7778 2.160550  1754.084       12.79564  1758.237       25.59127  1749.933       25.59127  419.2735 3.051859  418.2820 3.059093  0.9914856      4.321099 
1 1 1 9  6  8  o 110.9159 1.071177  123.0287       1.680235  123.0126       3.360470  123.0449       3.360470  110.9086 1.514973  110.9231 1.514774  -0.1456451E-01 2.142355 
1 1 1 9  6  9  o 135.4709 1.384583  183.6788       2.649601  173.5166       5.299203  193.8410       5.299203  131.7202 2.011539  139.2215 1.903155  -7.501389      2.769167 
1 1 1 9  6  10 o 326.8600 1.884243  1068.694       8.708141  1093.575       17.41628  1043.814       17.41628  330.6660 2.633516  323.0541 2.695568  7.611938       3.768487 
1 1 1 9  6  11 o 414.0422 2.295933  1714.922       13.44188  1747.477       26.88376  1682.368       26.88376  417.9735 3.215965  410.1109 3.277621  7.862671       4.591866 
1 1 1 9  6  12 o 422.9005 2.178743  1789.741       13.02182  1714.615       26.04365  1864.867       26.04365  414.0183 3.145229  431.7828 3.015827  -17.76450      4.357485 
1 1 1 9  6  13 o 264.5633 1.459568  700.0603       5.460764  706.8943       10.92153  693.2262       10.92153  265.8548 2.054040  263.2717 2.074193  2.583130       2.919137 
1 1 1 9  6  14 o 22.30402 3.487102  5.186110       1.147084  8.110365       2.294167  2.261855       2.294167  28.47009 4.029083  16.13795 5.692627  12.33215       6.974203 
1 1 1 9  6  15 o 324.6237 1.940300  1054.574       8.902016  1097.937       17.80403  1011.211       17.80403  331.3027 2.686974  317.9447 2.799862  13.35794       3.880600 
1 1 1 9  6  16 o 154.6673 1.218839  239.2719       2.665757  235.5560       5.331515  242.9879       5.331515  153.4660 1.737034  155.8686 1.710260  -2.402512      2.437679 
1 1 1 9  6  17 o 111.9413 1.270222  125.6460       2.003357  113.1251       4.006714  138.1670       4.006714  106.3487 1.883763  117.5340 1.704492  -11.18531      2.540444 
1 1 1 9  6  18 o 87.85978 1.866198  77.42007       2.310323  85.04575       4.620646  69.79438       4.620646  92.19947 2.505788  83.52009 2.766189  8.679382       3.732395 
1 1 1 9  6  19 o 174.9526 1.619733  306.2713       4.006714  299.0496       8.013429  313.4931       8.013429  172.8887 2.317511  177.0166 2.263469  -4.127853      3.239467 
1 1 1 9  6  20 o 167.8801 1.599895  282.0694       3.796685  291.9731       7.593370  272.1658       7.593370  170.8297 2.222497  164.9304 2.301992  5.899261       3.199790 
1 1 1 9  6  21 o 366.5720 2.359310  1345.578       12.23017  1362.800       24.46035  1328.355       24.46035  368.9211 3.315119  364.2229 3.357882  4.698212       4.718621 
1 1 1 9  6  22 o 102.3486 2.071471  105.0793       2.988880  114.6760       5.977760  95.48259       5.977760  107.0368 2.792384  97.66034 3.060484  9.376511       4.142942 
1 1 1 9  6  23 f 98.89896 2.262474  98.24529       3.150441  87.63073       6.300881  108.8599       6.300881  93.53260 3.368281  104.2653 3.021561  -10.73273      4.524948 
1 1 1 9  6  24 o 74.64526 2.649559  55.86781       2.795006  53.44440       5.590013  58.29123       5.590013  73.02198 3.827623  76.26855 3.664690  -3.246574      5.299118 
1 1 1 9  6  25 o 153.8810 1.827249  237.1070       3.974402  228.2858       7.948804  245.9283       7.948804  151.0148 2.631797  156.7473 2.535547  -5.732498      3.654498 
1 1 1 9  6  26 o 280.6665 2.144121  789.8398       8.498112  838.9221       16.99622  740.7575       16.99622  289.4104 2.936354  271.9226 3.125195  17.48776       4.288242 
1 1 1 9  6  27 o 50.52825 3.944175  25.73668       2.811163  27.85313       5.622325  23.62023       5.622325  52.62258 5.342123  48.43393 5.804118  4.188648       7.888350 
1 1 1 9  6  28 o 67.51494 3.647066  46.19031       3.441251  54.28452       6.882501  38.09610       6.882501  73.50932 4.681380  61.52055 5.593661  11.98878       7.294132 
1 1 1 9  6  29 o 111.9588 2.653149  125.7915       4.200588  127.3424       8.401175  124.2405       8.401175  112.6515 3.728835  111.2662 3.775261  1.385315       5.306299 
1 1 1 9  6  30 o 67.17265 4.081049  45.67331       3.861310  50.34243       7.722619  41.00420       7.722619  70.64810 5.465553  63.69719 6.061978  6.950916       8.162098 
1 1 1 9  6  31 o 112.0738 2.958997  126.4538       4.685271  120.0076       9.370542  132.9001       9.370542  109.1979 4.290624  114.9497 4.075931  -5.751823      5.917995 
1 1 1 9  6  32 o 74.23592 4.801339  56.15863       5.040706  56.19093       10.08141  56.12632       10.08141  74.25768 6.788127  74.21415 6.792109  0.4352570E-01  9.602677 
1 1 1 9  6  33 o 34.36777 12.83845  10.59841       11.85858  10.59841       11.85858  ?              ?         34.36777 12.83845  ?        ?         ?              ?        
1 1 1 9  6  34 o 88.01146 4.981721  79.97273       6.187789  85.72430       12.37558  74.22115       12.37558  91.27898 6.778986  84.74395 7.301748  6.535027       9.963442 
1 1 1 9  6  35 o 31.93854 12.99208  6.720941       13.05413  6.720941       13.05413  ?              ?         31.93854 12.99208  ?        ?         ?              ?        
1 1 1 9  6  36 o 43.08299 14.56621  21.90768       14.92824  21.90768       14.92824  ?              ?         43.08299 14.56621  ?        ?         ?              ?        
1 1 1 9  6  37 o 66.84737 12.73557  52.73353       16.41460  52.73353       16.41460  ?              ?         66.84737 12.73557  ?        ?         ?              ?        
1 1 1 9  6  38 o 52.72996 15.51811  36.96517       17.44860  36.96517       17.44860  ?              ?         52.72996 15.51811  ?        ?         ?              ?        
1 1 1 9  7  0  o 30.50193 3.466813  9.661352       2.067982  9.661352       2.067982  9.661352       2.067982  30.50193 3.466813  30.50193 3.466813  0.000000       0.000000 
1 1 1 9  7  1  f 519.9794 2.609148  2705.631       19.17730  2608.016       38.35460  2803.246       38.35460  510.5929 3.755888  529.3658 3.622693  -18.77286      5.218295 
1 1 1 9  7  2  o 324.4577 1.760645  1052.958       8.078053  1036.834       16.15611  1069.082       16.15611  321.9730 2.508923  326.9424 2.470788  -4.969452      3.521291 
1 1 1 9  7  3  f 515.5601 2.599897  2659.392       18.95111  2730.220       37.90223  2588.564       37.90223  522.4292 3.627499  508.6910 3.725466  13.73816       5.199793 
1 1 1 9  7  4  o 273.7449 1.540092  749.4979       5.961604  737.1062       11.92321  761.8897       11.92321  271.4816 2.195952  276.0083 2.159936  -4.526764      3.080183 
1 1 1 9  7  5  o 129.6271 1.031574  168.0882       1.890265  173.8074       3.780529  162.3689       3.780529  131.8331 1.433831  127.4210 1.483479  4.412094       2.063149 
1 1 1 9  7  6  o 579.7793 2.928491  3362.926       24.00798  3295.232       48.01595  3430.620       48.01595  573.9414 4.183002  585.6172 4.099602  -11.67584      5.856982 
1 1 1 9  7  7  o 316.4334 1.714058  1002.503       7.657995  1068.500       15.31599  936.5049       15.31599  326.8618 2.342885  306.0050 2.502572  20.85672       3.428115 
1 1 1 9  7  8  o 402.0461 2.094246  1616.742       11.90705  1631.928       23.81410  1601.555       23.81410  403.9348 2.947766  400.1574 2.975592  3.777344       4.188492 
1 1 1 9  7  9  o 459.6974 2.461267  2115.787       15.97839  2245.408       31.95678  1986.167       31.95678  473.7959 3.372421  445.5990 3.585823  28.19687       4.922535 
1 1 1 9  7  10 o 386.1420 2.127319  1492.840       11.60008  1585.819       23.20017  1399.862       23.20017  398.1814 2.913266  374.1026 3.100777  24.07883       4.254638 
1 1 1 9  7  11 o 56.61504 1.297183  32.15066       1.033991  28.66093       2.067982  35.64037       2.067982  53.53307 1.931499  59.69701 1.732065  -6.163940      2.594367 
1 1 1 9  7  12 o 336.8989 1.875583  1135.435       8.934327  1161.979       17.86865  1108.891       17.86865  340.8384 2.621279  332.9594 2.683309  7.879089       3.751167 
1 1 1 9  7  13 o 122.5461 1.054260  150.2680       1.825640  143.3370       3.651280  157.1989       3.651280  119.7182 1.524948  125.3740 1.456155  -5.655800      2.108519 
1 1 1 9  7  14 o 164.8918 1.129326  271.9234       2.633445  273.9429       5.266891  269.9039       5.266891  165.5042 1.591165  164.2795 1.603028  1.224747       2.258651 
1 1 1 9  7  15 o 214.7360 1.335545  461.2408       4.055182  470.6597       8.110365  451.8217       8.110365  216.9292 1.869358  212.5428 1.907937  4.386322       2.671090 
1 1 1 9  7  16 o 185.8972 1.259808  345.6438       3.312002  346.8070       6.624004  344.4805       6.624004  186.2101 1.778637  185.5844 1.784634  0.6257629      2.519617 
1 1 1 9  7  17 o 374.6406 2.180875  1404.677       11.55162  1366.936       23.10323  1442.417       23.10323  369.6037 3.125406  379.6776 3.042481  -10.07388      4.361749 
1 1 1 9  7  18 o 337.5262 2.728065  1140.605       13.02182  1133.997       26.04365  1147.213       26.04365  336.5473 3.869240  338.5051 3.846862  -1.957733      5.456131 
1 1 1 9  7  19 o 215.5133 1.734189  464.8758       5.283047  481.1935       10.56609  448.5581       10.56609  219.2991 2.409060  211.7276 2.495210  7.571518       3.468378 
1 1 1 9  7  20 o 70.79768 2.339770  50.18086       2.342635  49.98699       4.685271  50.37474       4.685271  70.66077 3.315327  70.93459 3.302529  -0.2738266     4.679540 
1 1 1 9  7  21 o 80.14639 2.001919  64.43055       2.261855  70.34369       4.523710  58.51742       4.523710  83.83535 2.697973  76.45744 2.958319  7.377914       4.003837 
1 1 1 9  7  22 o 191.4166 1.835233  367.1314       4.959925  342.9295       9.919850  391.3332       9.919850  185.0948 2.679667  197.7384 2.508327  -12.64354      3.670466 
1 1 1 9  7  23 o 227.3713 2.045357  517.7063       6.575536  505.6539       13.15107  529.7587       13.15107  224.7209 2.926090  230.0217 2.858659  -5.300797      4.090714 
1 1 1 9  7  24 o 224.6205 1.857064  505.2014       5.896979  521.0991       11.79396  489.3039       11.79396  228.1593 2.584589  221.0818 2.667330  7.077545       3.714128 
1 1 1 9  7  25 o 235.7615 1.904445  556.5132       6.349350  549.3399       12.69870  563.6866       12.69870  234.2402 2.710615  237.2828 2.675858  -3.042618      3.808891 
1 1 1 9  7  26 o 153.9786 1.941767  237.8663       4.216744  258.1746       8.433488  217.5581       8.433488  160.5731 2.626059  147.3841 2.861057  13.18898       3.883533 
1 1 1 9  7  27 o 57.82539 4.676096  33.89552       3.796685  29.27486       7.593370  38.51616       7.593370  53.83004 7.053098  61.82073 6.141443  -7.990692      9.352193 
1 1 1 9  7  28 o 241.1856 1.886402  582.8639       6.430130  558.7104       12.86026  607.0172       12.86026  236.1784 2.722574  246.1928 2.611827  -10.01443      3.772803 
1 1 1 9  7  29 o 46.35355 5.760135  23.68485       3.522031  11.14771       7.044063  36.22199       7.044063  32.79776 9.907308  59.90935 5.878935  -27.11159      11.52027 
1 1 1 9  7  30 o 187.5144 2.005354  352.5909       5.315359  340.0215       10.63072  365.1603       10.63072  184.1628 2.886228  190.8660 2.784865  -6.703171      4.010709 
1 1 1 9  7  31 o 51.66500 6.136341  29.37181       4.135963  15.73605       8.271927  43.00756       8.271927  38.24741 10.49921  65.08259 6.354946  -26.83518      12.27268 
1 1 1 9  7  32 o 31.81389 8.013296  7.367185       5.073017  -1.874108      10.14603  16.60848       10.14603  24.38325 10.73793  39.24453 11.89742  -14.86128      16.02659 
1 1 1 9  7  33 o 97.94289 3.733666  97.35670       5.169954  100.1356       10.33991  94.57786       10.33991  99.36150 5.203176  96.52428 5.356118  2.837219       7.467332 
1 1 1 9  7  34 o 50.96273 12.63278  29.59799       12.82795  29.59799       12.82795  ?              ?         50.96273 12.63278  ?        ?         ?              ?        
1 1 1 9  7  35 o 59.27559 11.97569  39.80865       13.70038  39.80865       13.70038  ?              ?         59.27559 11.97569  ?        ?         ?              ?        
1 1 1 9  7  36 o 39.91967 14.17668  17.99790       14.24969  17.99790       14.24969  ?              ?         39.91967 14.17668  ?        ?         ?              ?        
1 1 1 9  7  37 o 55.71571 14.46210  38.83928       16.25304  38.83928       16.25304  ?              ?         55.71571 14.46210  ?        ?         ?              ?        
1 1 1 9  7  38 o 59.51511 15.54798  47.14352       18.70877  47.14352       18.70877  ?              ?         59.51511 15.54798  ?        ?         ?              ?        
1 1 1 9  8  0  o 254.8116 2.904756  649.6048       14.79899  649.6048       14.79899  649.6048       14.79899  254.8116 2.904756  254.8116 2.904756  0.000000       0.000000 
1 1 1 9  8  1  o 442.2069 2.227138  1956.036       13.92656  1988.041       27.85313  1924.031       27.85313  445.8257 3.123769  438.5881 3.175317  7.237610       4.454275 
1 1 1 9  8  2  o 330.9577 1.740584  1095.836       8.142678  1135.645       16.28536  1056.028       16.28536  336.9719 2.416427  324.9435 2.505875  12.02832       3.481167 
1 1 1 9  8  3  o 260.5638 1.435226  679.4773       5.283047  715.7479       10.56609  643.2070       10.56609  267.5238 1.974795  253.6038 2.083189  13.92001       2.870452 
1 1 1 9  8  4  o 348.2566 1.833899  1213.065       9.031263  1193.775       18.06253  1232.355       18.06253  345.4870 2.614068  351.0262 2.572818  -5.539154      3.667798 
1 1 1 9  8  5  o 346.9569 1.843348  1205.148       9.031263  1129.150       18.06253  1281.147       18.06253  336.0048 2.687838  357.9091 2.523341  -21.90427      3.686695 
1 1 1 9  8  6  o 403.6630 2.091529  1629.764       11.93936  1646.178       23.87873  1613.349       23.87873  405.6962 2.942932  401.6298 2.972729  4.066437       4.183057 
1 1 1 9  8  7  o 622.5597 3.077332  3877.385       27.09379  3869.679       54.18758  3885.091       54.18758  621.9408 4.356330  623.1786 4.347676  -1.237854      6.154665 
1 1 1 9  8  8  o 367.6714 1.976830  1352.379       10.27528  1311.294       20.55057  1393.464       20.55057  362.0843 2.837816  373.2586 2.752859  -11.17438      3.953660 
1 1 1 9  8  9  o 238.3202 1.447817  568.0649       4.879144  558.5166       9.758288  577.6132       9.758288  236.3170 2.064661  240.3235 2.030241  -4.006485      2.895635 
1 1 1 9  8  10 o 532.9963 2.866379  2844.040       21.58456  2989.946       43.16912  2698.135       43.16912  546.6837 3.948272  519.3090 4.156400  27.37469       5.732758 
1 1 1 9  8  11 o 101.6113 1.150489  103.4799       1.647923  113.0604       3.295846  93.89929       3.295846  106.3256 1.549883  96.89700 1.700696  9.428635       2.300979 
1 1 1 9  8  12 o 145.6569 1.138415  212.3235       2.342635  201.2728       4.685271  223.3743       4.685271  141.8634 1.651331  149.4503 1.567502  -7.586853      2.276830 
1 1 1 9  8  13 o 329.0353 2.323108  1083.186       10.80844  1104.658       21.61687  1061.715       21.61687  332.2981 3.252633  325.7726 3.317786  6.525543       4.646216 
1 1 1 9  8  14 o 299.9273 2.194448  900.0729       9.305918  878.1168       18.61184  922.0290       18.61184  296.2671 3.141057  303.5876 3.065316  -7.320496      4.388895 
1 1 1 9  8  15 o 126.9333 1.790272  161.6742       3.198909  143.7894       6.397818  179.5590       6.397818  119.8884 2.668240  133.9783 2.387632  -14.08992      3.580544 
1 1 1 9  8  16 o 565.9454 4.000689  3210.283       32.00525  3097.190       64.01050  3323.376       64.01050  555.9539 5.756817  575.9369 5.557076  -19.98303      8.001377 
1 1 1 9  8  17 o 420.1404 3.103573  1768.060       18.43412  1714.648       36.86823  1821.472       36.86823  413.7840 4.455010  426.4969 4.322217  -12.71292      6.207147 
1 1 1 9  8  18 o 160.3362 2.031822  257.3668       4.604490  247.2854       9.208981  267.4482       9.208981  157.1923 2.929209  163.4800 2.816547  -6.287674      4.063644 
1 1 1 9  8  19 o 97.61378 1.806634  95.49874       2.488041  87.88922       4.976081  103.1083       4.976081  93.71601 2.654872  101.5116 2.450992  -7.795547      3.613269 
1 1 1 9  8  20 o 89.13760 1.986820  79.53651       2.504197  77.93706       5.008393  81.13597       5.008393  88.24043 2.837925  90.03479 2.781365  -1.794365      3.973639 
1 1 1 9  8  21 o 228.2214 1.727364  521.2929       5.573857  508.4327       11.14771  534.1533       11.14771  225.4039 2.472831  231.0389 2.412519  -5.635010      3.454727 
1 1 1 9  8  22 o 258.5825 1.988777  669.5737       7.270248  689.9304       14.54050  649.2170       14.54050  262.5187 2.769421  254.6463 2.855038  7.872406       3.977554 
1 1 1 9  8  23 o 111.5886 2.059993  124.7736       3.247378  118.1011       6.494755  131.4461       6.494755  108.5988 2.990251  114.5784 2.834198  -5.979523      4.119986 
1 1 1 9  8  24 o 174.0006 1.799062  303.0562       4.426773  299.3403       8.853546  306.7722       8.853546  172.9328 2.559823  175.0684 2.528597  -2.135574      3.598124 
1 1 1 9  8  25 o 176.3043 2.261473  311.4090       5.638482  313.4608       11.27696  309.3571       11.27696  176.8862 3.187633  175.7224 3.208744  1.163788       4.522946 
1 1 1 9  8  26 o 111.4197 2.362449  124.5636       3.715904  133.1263       7.431809  116.0009       7.431809  115.2623 3.223869  107.5772 3.454176  7.685104       4.724898 
1 1 1 9  8  27 o 116.1143 2.795365  135.9213       4.556022  116.8733       9.112044  154.9694       9.112044  107.9120 4.221979  124.3166 3.664855  -16.40456      5.590730 
1 1 1 9  8  28 o 50.91485 5.121170  26.25368       3.683592  24.88040       7.367185  27.62694       7.367185  49.56626 7.431653  52.26344 7.048124  -2.697186      10.24234 
1 1 1 9  8  29 o 165.0862 2.132545  273.3129       4.976081  262.9245       9.952163  283.7012       9.952163  161.9398 3.072796  168.2326 2.957859  -6.292709      4.265091 
1 1 1 9  8  30 o 54.63990 5.542386  30.43811       4.281368  31.31054       8.562737  29.56567       8.562737  55.43825 7.722770  53.84155 7.951792  1.596695       11.08477 
1 1 1 9  8  31 o 75.56516 4.113742  58.40432       4.329836  46.91733       8.659673  69.89132       8.659673  67.96444 6.370739  83.16589 5.206265  -15.20145      8.227485 
1 1 1 9  8  32 o 62.60518 5.497231  40.34180       4.862988  38.48385       9.725976  42.19975       9.725976  61.12132 7.956289  64.08904 7.587862  -2.967728      10.99446 
1 1 1 9  8  33 o 35.49716 12.22905  12.89257       10.53378  12.89257       10.53378  ?              ?         35.49716 12.22905  ?        ?         ?              ?        
1 1 1 9  8  34 o 45.72048 12.99155  23.91104       12.44020  23.91104       12.44020  ?              ?         45.72048 12.99155  ?        ?         ?              ?        
1 1 1 9  8  35 o 38.20749 13.82306  15.57449       13.60344  15.57449       13.60344  ?              ?         38.20749 13.82306  ?        ?         ?              ?        
1 1 1 9  8  36 o 30.68999 13.12222  3.780529       14.31431  3.780529       14.31431  ?              ?         30.68999 13.12222  ?        ?         ?              ?        
1 1 1 9  8  37 o 31.81018 13.77040  4.135963       16.12379  4.135963       16.12379  ?              ?         31.81018 13.77040  ?        ?         ?              ?        
1 1 1 9  8  38 o 44.39026 16.62295  26.56064       19.90433  26.56064       19.90433  ?              ?         44.39026 16.62295  ?        ?         ?              ?        
1 1 1 9  9  0  o 74.66053 2.276802  55.90013       3.392782  55.90013       3.392782  55.90013       3.392782  74.66053 2.276802  74.66053 2.276802  0.000000       0.000000 
1 1 1 9  9  1  o 441.4366 2.248935  1949.057       14.03966  1939.605       28.07932  1958.508       28.07932  440.3661 3.188178  442.5072 3.172752  -2.141052      4.497870 
1 1 1 9  9  2  o 398.9326 2.042233  1591.958       11.51930  1553.830       23.03861  1630.086       23.03861  394.1538 2.922540  403.7114 2.853352  -9.557587      4.084466 
1 1 1 9  9  3  o 449.6982 2.294487  2023.003       14.58896  2072.409       29.17793  1973.598       29.17793  455.1913 3.205018  444.2050 3.284287  10.98639       4.588974 
1 1 1 9  9  4  o 348.5877 1.848796  1215.489       9.112044  1185.341       18.22409  1245.636       18.22409  344.2635 2.646823  352.9119 2.581960  -8.648407      3.697592 
1 1 1 9  9  5  o 309.8512 1.688660  960.2059       7.399497  967.0076       14.79899  953.4042       14.79899  310.9487 2.379652  308.7536 2.396570  2.195129       3.377321 
1 1 1 9  9  6  o 588.7698 2.948997  3469.136       24.54112  3602.295       49.08225  3335.977       49.08225  600.0780 4.089656  577.4615 4.249829  22.61646       5.897994 
1 1 1 9  9  7  o 377.4930 1.961822  1425.647       10.46916  1471.918       20.93831  1379.376       20.93831  383.6217 2.729032  371.3643 2.819108  12.25745       3.923644 
1 1 1 9  9  8  o 225.4936 1.423699  508.5458       4.539866  514.7659       9.079732  502.3257       9.079732  226.8728 2.001062  224.1144 2.025692  2.758423       2.847398 
1 1 1 9  9  9  o 347.3455 2.010107  1206.990       9.871381  1239.464       19.74276  1174.517       19.74276  352.0201 2.804210  342.6710 2.880718  9.349121       4.020215 
1 1 1 9  9  10 o 564.0121 3.010142  3183.205       24.00798  3136.643       48.01595  3229.767       48.01595  559.8843 4.288024  568.1398 4.225716  -8.255432      6.020285 
1 1 1 9  9  11 o 342.6897 2.050402  1174.807       9.936007  1193.936       19.87201  1155.679       19.87201  345.4807 2.875995  339.8987 2.923226  5.581970       4.100804 
1 1 1 9  9  12 o 465.6827 3.017551  2170.137       19.87201  2192.868       39.74403  2147.405       39.74403  468.1234 4.245038  463.2420 4.289769  4.881378       6.035102 
1 1 1 9  9  13 o 35.66149 3.729753  12.76332       1.874108  14.02350       3.748217  11.50315       3.748217  37.42835 5.007190  33.89463 5.529219  3.533718       7.459505 
1 1 1 9  9  14 o 215.5805 1.780736  464.9405       5.428452  456.9593       10.85690  472.9216       10.85690  213.7295 2.539871  217.4316 2.496625  -3.702148      3.561471 
1 1 1 9  9  15 o 307.9583 2.418981  949.1389       10.53378  931.6904       21.06756  966.5875       21.06756  305.1254 3.452280  310.7913 3.389343  -5.665894      4.837963 
1 1 1 9  9  16 o 129.5610 1.702269  167.9589       3.118129  163.3382       6.236257  172.5795       6.236257  127.7778 2.440274  131.3442 2.374013  -3.566383      3.404537 
1 1 1 9  9  17 o 237.4578 2.105055  564.7529       7.060219  532.0852       14.12044  597.4205       14.12044  230.5791 3.061950  244.3364 2.889548  -13.75726      4.210110 
1 1 1 9  9  18 o 59.01908 3.428460  34.92950       2.859631  36.41587       5.719262  33.44314       5.719262  60.27830 4.744047  57.75986 4.950897  2.518440       6.856921 
1 1 1 9  9  19 o 138.4702 1.571475  192.1607       3.069660  207.8322       6.139321  176.4893       6.139321  144.1289 2.129802  132.8114 2.311293  11.31754       3.142949 
1 1 1 9  9  20 o 123.8819 1.804162  153.9192       3.150441  139.5564       6.300881  168.2820       6.300881  118.0849 2.667946  129.6788 2.429418  -11.59393      3.608325 
1 1 1 9  9  21 o 171.1730 1.817190  293.4595       4.394461  308.7755       8.788922  278.1435       8.788922  175.6468 2.501873  166.6992 2.636163  8.947662       3.634381 
1 1 1 9  9  22 o 170.9710 2.012226  292.7648       4.862988  303.2824       9.725976  282.2472       9.725976  174.0468 2.794069  167.8951 2.896444  6.151688       4.024451 
1 1 1 9  9  23 o 101.0561 2.631064  102.8498       3.732061  88.40622       7.464121  117.2933       7.464121  93.90984 3.974089  108.2024 3.449147  -14.29261      5.262129 
1 1 1 9  9  24 o 59.60511 3.989622  35.72115       3.360470  34.12170       6.720941  37.32061       6.720941  58.26340 5.767721  60.94682 5.513775  -2.683418      7.979243 
1 1 1 9  9  25 o 98.90316 2.831515  98.14835       3.958246  94.38398       7.916492  101.9127       7.916492  97.00010 4.080662  100.8062 3.926589  -3.806122      5.663030 
1 1 1 9  9  26 o 190.1056 2.177553  362.3492       5.848510  380.9933       11.69702  343.7050       11.69702  195.0093 2.999094  185.2020 3.157909  9.807266       4.355107 
1 1 1 9  9  27 o 64.64339 3.820549  42.07050       3.489719  40.06715       6.979438  44.07386       6.979438  63.09384 5.530999  66.19293 5.272042  -3.099094      7.641098 
1 1 1 9  9  28 o 118.0754 2.829024  140.1058       4.717583  131.7046       9.435166  148.5069       9.435166  114.5178 4.119518  121.6329 3.878541  -7.115097      5.658049 
1 1 1 9  9  29 o 91.94382 3.961103  85.78893       5.105330  98.74612       10.21066  72.83173       10.21066  98.99007 5.157416  84.89756 6.013518  14.09251       7.922205 
1 1 1 9  9  30 o 27.75801 7.944644  3.554343       4.911457  6.462442       9.822913  0.6462443      9.822913  29.87448 11.54794  25.64155 10.91396  4.232933       15.88929 
1 1 1 9  9  31 o 31.84224 7.422006  5.993915       4.879144  20.00126       9.758288  -8.013429      9.758288  42.84524 11.24555  20.83924 9.689281  22.00600       14.84401 
1 1 1 9  9  32 o 47.70140 12.28937  25.39740       11.79396  25.39740       11.79396  ?              ?         47.70140 12.28937  ?        ?         ?              ?        
1 1 1 9  9  33 o 120.6460 3.017241  147.3760       5.137642  158.0390       10.27528  136.7130       10.27528  125.0652 4.107972  116.2269 4.420355  8.838272       6.034482 
1 1 1 9  9  34 f 47.78026 12.03532  26.01133       11.50315  26.01133       11.50315  ?              ?         47.78026 12.03532  ?        ?         ?              ?        
1 1 1 9  9  35 o 71.16524 10.19331  55.06001       14.50818  55.06001       14.50818  ?              ?         71.16524 10.19331  ?        ?         ?              ?        
1 1 1 9  9  36 o 29.41514 12.97600  0.5169954      14.89593  0.5169954      14.89593  ?              ?         29.41514 12.97600  ?        ?         ?              ?        
1 1 1 9  9  37 o 71.96870 11.98766  59.77759       17.25472  59.77759       17.25472  ?              ?         71.96870 11.98766  ?        ?         ?              ?        
1 1 1 9  9  38 o 30.28675 14.02248  -4.071339      20.16282  -4.071339      20.16282  ?              ?         30.28675 14.02248  ?        ?         ?              ?        
1 1 1 9  10 0  o 859.0728 8.261507  7387.477       141.9153  7387.477       141.9153  7387.477       141.9153  859.0728 8.261507  859.0728 8.261507  0.000000       0.000000 
1 1 1 9  10 1  o 227.4982 1.280522  517.5933       4.119807  515.3475       8.239614  519.8389       8.239614  227.0046 1.814856  227.9918 1.806998  -0.9871368     2.561044 
1 1 1 9  10 2  o 294.7400 1.577528  868.8109       6.575536  868.8430       13.15107  868.7785       13.15107  294.7455 2.230920  294.7345 2.231003  0.1095581E-01  3.155056 
1 1 1 9  10 3  o 392.0668 2.034256  1537.657       11.27696  1573.508       22.55393  1501.807       22.55393  396.6388 2.843132  387.4948 2.910223  9.143982       4.068512 
1 1 1 9  10 4  o 215.6552 1.272416  465.3605       3.877466  443.6144       7.754931  487.1066       7.754931  210.6133 1.841035  220.6971 1.756918  -10.08374      2.544832 
1 1 1 9  10 5  o 46.18674 1.435408  21.34221       0.9370542 22.16618       1.874108  20.51826       1.874108  47.07873 1.990399  45.29475 2.068792  1.783974       2.870816 
1 1 1 9  10 6  o 173.9877 1.181141  303.7348       2.891943  338.4704       5.783886  268.9992       5.783886  183.9699 1.571965  164.0055 1.763321  19.96443       2.362282 
1 1 1 9  10 7  o 221.5538 1.317321  491.5172       4.119807  526.1075       8.239614  456.9270       8.239614  229.3601 1.796218  213.7476 1.927417  15.61255       2.634642 
1 1 1 9  10 8  o 167.1327 1.142192  279.4684       2.698070  268.2560       5.396140  290.6807       5.396140  163.7784 1.647391  170.4870 1.582567  -6.708633      2.284385 
1 1 1 9  10 9  o 199.9369 1.361130  400.0414       3.845154  380.3794       7.690307  419.7034       7.690307  195.0199 1.971673  204.8540 1.877022  -9.834106      2.722260 
1 1 1 9  10 10 o 250.5520 1.554986  627.9233       5.509233  617.0986       11.01847  638.7479       11.01847  248.3919 2.217960  252.7122 2.180042  -4.320297      3.109973 
1 1 1 9  10 11 o 663.3612 3.622185  4405.205       33.97629  4489.394       67.95258  4321.016       67.95258  669.7068 5.073308  657.0155 5.171308  12.69135       7.244369 
1 1 1 9  10 12 o 166.2850 1.580657  276.6249       3.715904  268.4822       7.431809  284.7675       7.431809  163.8366 2.268055  168.7334 2.202234  -4.896820      3.161314 
1 1 1 9  10 13 o 216.4780 1.878711  468.8017       5.751574  467.1700       11.50315  470.4336       11.50315  216.1011 2.661520  216.8549 2.652269  -0.7537842     3.757422 
1 1 1 9  10 14 o 111.8794 1.849016  125.2583       2.924255  129.5397       5.848510  120.9769       5.848510  113.7928 2.569807  109.9660 2.659235  3.826775       3.698032 
1 1 1 9  10 15 o 250.4514 2.020709  627.6002       7.157156  629.6681       14.31431  625.5322       14.31431  250.8642 2.853000  250.0385 2.862421  0.8257141      4.041418 
1 1 1 9  10 16 o 341.4772 2.579868  1167.457       12.45636  1141.106       24.91272  1193.807       24.91272  337.6189 3.689473  345.3356 3.607030  -7.716644      5.159736 
1 1 1 9  10 17 o 230.3606 2.087897  531.1158       6.801721  526.3013       13.60344  535.9304       13.60344  229.3156 2.966096  231.4056 2.939307  -2.089996      4.175794 
1 1 1 9  10 18 o 186.0329 2.062591  346.9847       5.412295  318.0814       10.82459  375.8880       10.82459  178.2646 3.036103  193.8012 2.792705  -15.53665      4.125181 
1 1 1 9  10 19 o 148.1446 1.715968  219.9654       3.586656  237.3332       7.173312  202.5976       7.173312  154.0064 2.328901  142.2828 2.520793  11.72356       3.431936 
1 1 1 9  10 20 o 90.93996 2.349833  84.01176       2.956567  103.9807       5.913135  64.04280       5.913135  101.9191 2.900895  79.96076 3.697523  21.95838       4.699667 
1 1 1 9  10 21 o 84.67386 2.510478  72.10471       2.988880  63.20269       5.977760  81.00672       5.977760  79.41721 3.763516  89.93051 3.323544  -10.51330      5.020956 
1 1 1 9  10 22 f 149.4165 2.072013  223.5520       4.378305  223.6651       8.756610  223.4390       8.756610  149.4544 2.929527  149.3787 2.931011  0.7568359E-01  4.144026 
1 1 1 9  10 23 o 27.65021 6.234515  7.544902       2.762694  8.627361       5.525389  6.462442       5.525389  29.09336 8.771809  26.20706 8.861832  2.886303       12.46903 
1 1 1 9  10 24 o 79.85962 3.292911  64.05897       3.715904  61.07008       7.431809  67.04784       7.431809  77.98829 4.764696  81.73096 4.546508  -3.742668      6.585823 
1 1 1 9  10 25 o 70.97166 3.944316  51.36027       3.877466  39.51784       7.754931  63.20269       7.754931  62.62859 6.191207  79.31473 4.888709  -16.68613      7.888632 
1 1 1 9  10 26 o 114.5583 2.983679  132.6416       4.782208  154.8401       9.564416  110.4431       9.564416  124.2470 3.848951  104.8696 4.560148  19.37746       5.967359 
1 1 1 9  10 27 o 121.2957 2.750301  147.6345       4.717583  149.3147       9.435166  145.9543       9.435166  121.9884 3.867241  120.6031 3.911659  1.385231       5.500603 
1 1 1 9  10 28 o 211.5871 2.111278  448.8005       6.317038  455.4730       12.63408  442.1281       12.63408  213.1639 2.963466  210.0103 3.007965  3.153534       4.222557 
1 1 1 9  10 29 f 39.86499 7.714967  16.18842       5.024549  27.56232       10.04910  4.814519       10.04910  50.84090 10.24242  28.88908 11.54018  21.95182       15.42993 
1 1 1 9  10 30 o 32.76108 7.943408  8.336550       5.024549  -1.454050      10.04910  18.12715       10.04910  24.58529 10.75738  40.93687 11.69058  -16.35158      15.88682 
1 1 1 9  10 31 o 29.36238 8.549784  3.780529       5.751574  5.719262       11.50315  1.841796       11.50315  30.63091 12.30106  28.09386 11.87768  2.537052       17.09957 
1 1 1 9  10 32 o 67.78776 9.914681  48.33907       13.44188  48.33907       13.44188  ?              ?         67.78776 9.914681  ?        ?         ?              ?        
1 1 1 9  10 33 o 41.51493 13.35459  19.22577       12.56945  19.22577       12.56945  ?              ?         41.51493 13.35459  ?        ?         ?              ?        
1 1 1 9  10 34 o 66.11750 12.94820  50.14856       16.51154  50.14856       16.51154  ?              ?         66.11750 12.94820  ?        ?         ?              ?        
1 1 1 9  10 35 o 64.93266 13.80099  50.31011       17.38397  50.31011       17.38397  ?              ?         64.93266 13.80099  ?        ?         ?              ?        
1 1 1 9  10 36 o 36.48156 13.66061  14.31431       13.44188  14.31431       13.44188  ?              ?         36.48156 13.66061  ?        ?         ?              ?        
1 1 1 9  10 37 f 30.18543 13.20206  3.166597       15.12212  3.166597       15.12212  ?              ?         30.18543 13.20206  ?        ?         ?              ?        
1 1 1 9  10 38 o 33.12825 14.26430  8.013429       17.12547  8.013429       17.12547  ?              ?         33.12825 14.26430  ?        ?         ?              ?        
1 1 1 9  11 0  o 163.2511 2.217728  266.6727       7.237936  266.6727       7.237936  266.6727       7.237936  163.2511 2.217728  163.2511 2.217728  0.000000       0.000000 
1 1 1 9  11 1  o 561.6915 2.782454  3156.257       22.10155  3189.474       44.20311  3123.040       44.20311  564.6484 3.914216  558.7347 3.955644  5.913696       5.564909 
1 1 1 9  11 2  o 661.6479 3.234099  4380.196       30.26039  4330.709       60.52078  4429.681       60.52078  657.9083 4.599484  665.3875 4.547784  -7.479187      6.468199 
1 1 1 9  11 3  o 243.1218 1.369565  591.7659       4.701427  553.2498       9.402855  630.2820       9.402855  235.2006 1.998901  251.0430 1.872758  -15.84233      2.739129 
1 1 1 9  11 4  o 377.9944 1.965215  1429.444       10.50147  1474.277       21.00294  1384.611       21.00294  383.9249 2.735293  372.0640 2.822490  11.86084       3.930429 
1 1 1 9  11 5  o 211.9610 1.316221  449.5760       3.942090  471.0797       7.884180  428.0722       7.884180  217.0336 1.816351  206.8884 1.905419  10.14517       2.632442 
1 1 1 9  11 6  f 378.0242 2.000605  1429.379       10.69534  1433.176       21.39068  1425.583       21.39068  378.5263 2.825521  377.5220 2.833038  1.004333       4.001210 
1 1 1 9  11 7  o 307.0386 1.801758  943.2582       7.819556  908.4255       15.63911  978.0907       15.63911  301.3663 2.594702  312.7110 2.500570  -11.34467      3.603516 
1 1 1 9  11 8  o 73.23465 1.138749  53.63827       1.179396  53.63828       2.358792  53.63828       2.358792  73.23465 1.610434  73.23465 1.610434  0.000000       2.277498 
1 1 1 9  11 9  o 390.6844 2.273557  1527.608       12.55330  1591.926       25.10659  1463.291       25.10659  398.9158 3.146853  382.4531 3.282310  16.46277       4.547113 
1 1 1 9  11 10 o 342.4888 1.998304  1173.450       9.677508  1151.058       19.35502  1195.843       19.35502  339.2198 2.852873  345.7579 2.798926  -6.538147      3.996608 
1 1 1 9  11 11 o 332.5359 2.148127  1106.580       10.09757  1068.145       20.19513  1145.016       20.19513  326.7568 3.090239  338.3151 2.984664  -11.55826      4.296254 
1 1 1 9  11 12 o 433.7087 3.102908  1882.978       19.03189  1884.384       38.06379  1881.573       38.06379  433.8708 4.386535  433.5467 4.389814  0.3240967      6.205817 
1 1 1 9  11 13 o 423.7031 2.974060  1797.205       17.82019  1780.468       35.64037  1813.943       35.64037  421.7279 4.225517  425.6783 4.186304  -3.950348      5.948121 
1 1 1 9  11 14 o 297.3871 2.358705  885.0476       9.919850  890.2984       19.83970  879.7970       19.83970  298.2700 3.325796  296.5043 3.345600  1.765625       4.717410 
1 1 1 9  11 15 o 360.5142 2.718961  1301.245       13.86194  1314.267       27.72388  1288.223       27.72388  362.3202 3.825882  358.7082 3.864406  3.612000       5.437922 
1 1 1 9  11 16 f 59.87522 2.730063  35.91503       2.310323  37.35292       4.620646  34.47713       4.620646  61.07596 3.782705  58.67447 3.937527  2.401489       5.460126 
1 1 1 9  11 17 o 234.3274 2.062884  549.6791       6.834033  565.5284       13.66807  533.8301       13.66807  237.7092 2.874955  230.9456 2.959154  6.763672       4.125768 
1 1 1 9  11 18 o 313.7374 2.694789  986.0396       11.95552  971.0789       23.91104  1001.000       23.91104  311.3532 3.839858  316.1217 3.781936  -4.768494      5.389578 
1 1 1 9  11 19 o 97.75726 1.847936  95.69263       2.552665  91.21737       5.105330  100.1679       5.105330  95.46830 2.673835  100.0462 2.551486  -4.577911      3.695873 
1 1 1 9  11 20 o 80.94873 2.782525  65.70689       3.182753  68.79270       6.365506  62.62107       6.365506  82.85477 3.841364  79.04270 4.026625  3.812065       5.565051 
1 1 1 9  11 21 o 139.1906 2.087116  194.1479       4.103651  204.8917       8.207302  183.4041       8.207302  143.0499 2.868684  135.3312 3.032303  7.718765       4.174232 
1 1 1 9  11 22 f 215.5747 1.955480  465.2635       5.961604  463.2925       11.92321  467.2346       11.92321  215.1175 2.771324  216.0318 2.759595  -0.9143066     3.910959 
1 1 1 9  11 23 f 129.4829 2.391799  168.0074       4.378305  162.9828       8.756610  173.0319       8.756610  127.5427 3.432815  131.4232 3.331456  -3.880478      4.783599 
1 1 1 9  11 24 o 220.5237 1.994701  487.0743       6.220101  495.6371       12.44020  478.5116       12.44020  222.4651 2.795989  218.5822 2.845657  3.882935       3.989401 
1 1 1 9  11 25 o 37.70198 6.485382  14.54050       3.828998  5.428452       7.657995  23.65254       7.657995  27.08326 10.26882  48.32069 7.924136  -21.23743      12.97076 
1 1 1 9  11 26 o 64.51009 5.135002  42.73291       4.572178  53.31515       9.144357  32.15065       9.144357  72.71210 6.288057  56.30807 8.119934  16.40403       10.27000 
1 1 1 9  11 27 o 159.7447 2.450420  256.2681       5.525389  238.1733       11.05078  274.3630       11.05078  154.0810 3.586029  165.4084 3.340453  -11.32736      4.900840 
1 1 1 9  11 28 o 86.92256 4.146011  76.36992       5.089174  71.66849       10.17835  81.07134       10.17835  84.21819 6.042844  89.62694 5.678174  -5.408752      8.292022 
1 1 1 9  11 29 o 32.91204 6.678515  6.413974       4.539866  23.71717       9.079732  -10.88922      9.079732  47.08295 9.949739  18.74112 8.911396  28.34184       13.35703 
1 1 1 9  11 30 o 53.55412 7.564760  31.84369       5.654637  15.50986       11.30927  48.17751       11.30927  38.61844 12.67825  68.48981 8.256174  -29.87136      15.12952 
1 1 1 9  11 31 o 117.1776 3.558808  139.0395       5.896979  137.0361       11.79396  141.0428       11.79396  116.3228 5.069495  118.0325 4.996065  -1.709679      7.117615 
1 1 1 9  11 32 f 55.14585 10.45726  33.21696       11.11540  33.21696       11.11540  ?              ?         55.14585 10.45726  ?        ?         ?              ?        
1 1 1 9  11 33 o 96.81972 5.299702  98.24529       7.124843  77.54931       14.24969  118.9413       14.24969  86.13183 8.272021  107.5076 6.627293  -21.37578      10.59940 
1 1 1 9  11 34 o 35.35605 14.63895  8.756610       16.89929  8.756610       16.89929  ?              ?         35.35605 14.63895  ?        ?         ?              ?        
1 1 1 9  11 35 o 24.88525 11.74399  -12.98951      15.47755  -12.98951      15.47755  ?              ?         24.88525 11.74399  ?        ?         ?              ?        
1 1 1 9  11 36 o 58.73535 17.02879  46.52959       21.16450  46.52959       21.16450  ?              ?         58.73535 17.02879  ?        ?         ?              ?        
1 1 1 9  11 37 o 51.43386 17.22428  38.03148       20.87369  38.03148       20.87369  ?              ?         51.43386 17.22428  ?        ?         ?              ?        
1 1 1 9  12 0  o 220.5689 2.564438  486.7512       11.30927  486.7512       11.30927  486.7512       11.30927  220.5689 2.564438  220.5689 2.564438  0.000000       0.000000 
1 1 1 9  12 1  o 35.11006 2.389529  12.95720       1.098615  18.51490       2.197231  7.399497       2.197231  43.02475 2.553450  27.19538 4.039713  15.82937       4.779058 
1 1 1 9  12 2  o 288.3167 1.542586  831.8295       6.284725  793.4264       12.56945  870.2325       12.56945  281.6568 2.231342  294.9765 2.130585  -13.31976      3.085171 
1 1 1 9  12 3  f 198.3150 1.215684  393.3689       3.408938  401.6408       6.817877  385.0970       6.817877  200.4005 1.701063  196.2294 1.737221  4.171097       2.431368 
1 1 1 9  12 4  o 170.0532 1.142172  289.2266       2.746538  284.3798       5.493076  294.0735       5.493076  168.6281 1.628755  171.4783 1.601683  -2.850204      2.284344 
1 1 1 9  12 5  o 213.2168 1.286381  454.7783       3.877466  468.9472       7.754931  440.6094       7.754931  216.5395 1.790651  209.8942 1.847343  6.645325       2.572762 
1 1 1 9  12 6  o 479.9143 2.432829  2304.200       16.51154  2294.813       33.02308  2313.587       33.02308  478.9363 3.447544  480.8923 3.433522  -1.955963      4.865659 
1 1 1 9  12 7  o 108.0154 1.181968  117.2126       1.793328  132.9001       3.586656  101.5250       3.586656  115.2771 1.555667  100.7536 1.779914  14.52348       2.363936 
1 1 1 9  12 8  o 270.1800 1.565846  730.5307       5.977760  695.3265       11.95552  765.7348       11.95552  263.6650 2.267180  276.6949 2.160415  -13.02991      3.131693 
1 1 1 9  12 9  f 283.5760 1.865907  804.5741       7.480277  779.6291       14.96055  829.5192       14.96055  279.1777 2.679397  287.9743 2.597551  -8.796600      3.731814 
1 1 1 9  12 10 o 296.4902 1.946452  879.5707       8.158834  853.7210       16.31767  905.4205       16.31767  292.1309 2.792870  300.8495 2.711932  -8.718597      3.892904 
1 1 1 9  12 11 o 58.14307 1.892578  33.89552       1.550986  37.09442       3.101973  30.69660       3.101973  60.89397 2.547028  55.39218 2.800010  5.501785       3.785156 
1 1 1 9  12 12 o 102.8800 1.925231  106.4526       2.778851  91.02351       5.557701  121.8817       5.557701  95.38146 2.913407  110.3786 2.517562  -14.99716      3.850462 
1 1 1 9  12 13 o 164.6986 1.846822  271.5519       4.297524  257.9161       8.595049  285.1876       8.595049  160.5590 2.676601  168.8382 2.545351  -8.279205      3.693644 
1 1 1 9  12 14 o 124.1579 1.871972  154.9694       3.263534  176.2308       6.527067  133.7079       6.527067  132.7202 2.458959  115.5956 2.823233  17.12451       3.743945 
1 1 1 9  12 15 o 60.04311 2.804917  36.17352       2.374948  39.32396       4.749896  33.02308       4.749896  62.66659 3.789815  57.41962 4.136125  5.246964       5.609833 
1 1 1 9  12 16 o 243.3680 2.011600  593.2522       6.914814  559.1629       13.82963  627.3416       13.82963  236.3643 2.925489  250.3717 2.761820  -14.00735      4.023200 
1 1 1 9  12 17 o 221.0312 1.964055  488.9807       6.139321  490.6933       12.27864  487.2682       12.27864  221.4186 2.772721  220.6438 2.782458  0.7747955      3.928111 
1 1 1 9  12 18 o 217.4138 2.145112  473.3739       6.591691  492.0827       13.18338  454.6652       13.18338  221.7163 2.973029  213.1112 3.093076  8.605133       4.290225 
1 1 1 9  12 19 o 108.8301 1.975587  118.6504       3.037348  112.3173       6.074697  124.9836       6.074697  105.9205 2.867574  111.7398 2.718233  -5.819336      3.951173 
1 1 1 9  12 20 o 71.22548 2.873058  51.06945       2.875787  57.64499       5.751574  44.49392       5.751574  75.84148 3.791839  66.60948 4.317384  9.232002       5.746116 
1 1 1 9  12 21 o 88.67680 2.556219  78.90643       3.198909  72.99329       6.397818  84.81956       6.397818  85.34270 3.748310  92.01089 3.476664  -6.668190      5.112437 
1 1 1 9  12 22 o 131.2820 2.149049  173.0319       3.974402  190.6098       7.948804  155.4541       7.948804  137.9767 2.880488  124.5873 3.190053  13.38939       4.298098 
1 1 1 9  12 23 o 72.66119 3.334231  53.02434       3.425095  54.57533       6.850189  51.47336       6.850189  73.72846 4.645553  71.59392 4.784059  2.134544       6.668462 
1 1 1 9  12 24 o 80.51746 3.801256  65.35145       4.313681  59.16367       8.627361  71.53925       8.627361  76.67495 5.625932  84.35998 5.113421  -7.685028      7.602511 
1 1 1 9  12 25 o 85.60224 3.622848  74.10806       4.345993  62.68569       8.691985  85.53043       8.691985  78.93047 5.506103  92.27401 4.709877  -13.34354      7.245696 
1 1 1 9  12 26 o 273.9210 2.172881  751.9537       8.417332  749.3848       16.83466  754.5225       16.83466  273.4521 3.078174  274.3899 3.067653  -0.9378052     4.345762 
1 1 1 9  12 27 o 207.7036 2.255637  432.6767       6.624004  421.5775       13.24801  443.7759       13.24801  205.0318 3.230721  210.3755 3.148657  -5.343796      4.511274 
1 1 1 9  12 28 o 114.4008 3.670347  132.5609       5.896979  150.3810       11.79396  114.7407       11.79396  122.1893 4.826100  106.6124 5.531235  15.57698       7.340695 
1 1 1 9  12 29 o 71.07716 6.016210  52.20038       5.993915  59.97147       11.98783  44.42929       11.98783  76.54382 7.830699  65.61050 9.135604  10.93331       12.03242 
1 1 1 9  12 30 o 117.2015 4.367237  140.1058       7.205624  124.9513       14.41125  155.2602       14.41125  110.7364 6.507008  123.6666 5.826653  -12.93024      8.734474 
1 1 1 9  12 31 o 83.99606 4.926351  73.10639       5.751574  57.96811       11.50315  88.24466       11.50315  74.98476 7.670324  93.00735 6.183999  -18.02260      9.852701 
1 1 1 9  12 32 o 51.95218 9.495782  29.27486       9.499791  29.27486       9.499791  ?              ?         51.95218 9.495782  ?        ?         ?              ?        
1 1 1 9  12 33 o 66.69464 7.993919  46.49727       10.66303  46.49727       10.66303  ?              ?         66.69464 7.993919  ?        ?         ?              ?        
1 1 1 9  12 34 o 72.72796 10.08535  57.48343       14.66974  57.48343       14.66974  ?              ?         72.72796 10.08535  ?        ?         ?              ?        
1 1 1 9  12 35 o 62.71759 14.92947  49.24381       18.48259  49.24381       18.48259  ?              ?         62.71759 14.92947  ?        ?         ?              ?        
1 1 1 9  12 36 o 87.45586 11.58285  88.08310       20.25976  88.08310       20.25976  ?              ?         87.45586 11.58285  ?        ?         ?              ?        
1 1 1 9  13 0  o 33.82717 4.323661  11.60008       2.940411  11.60008       2.940411  11.60008       2.940411  33.82717 4.323661  33.82717 4.323661  0.000000       0.000000 
1 1 1 9  13 1  o 334.9958 1.783602  1122.510       8.449644  1112.122       16.89929  1132.899       16.89929  333.4453 2.534042  336.5463 2.510693  -3.101074      3.567205 
1 1 1 9  13 2  o 158.5409 1.067686  251.5667       2.391104  237.6240       4.782208  265.5095       4.782208  154.1437 1.551218  162.9381 1.467492  -8.794403      2.135371 
1 1 1 9  13 3  o 366.0557 1.942401  1340.908       10.04910  1395.855       20.09820  1285.962       20.09820  373.5609 2.690083  358.5504 2.802702  15.01053       3.884801 
1 1 1 9  13 4  o 202.6421 1.229225  410.7367       3.522031  401.4793       7.044063  419.9941       7.044063  200.3579 1.757870  204.9263 1.718682  -4.568390      2.458449 
1 1 1 9  13 5  o 180.2825 1.185380  325.1255       3.021192  315.3349       6.042384  334.9161       6.042384  177.5671 1.701437  182.9978 1.650944  -5.430695      2.370760 
1 1 1 9  13 6  f 287.5279 1.646286  827.3542       6.688628  866.3875       13.37726  788.3211       13.37726  294.3156 2.272604  280.7401 2.382498  13.57544       3.292571 
1 1 1 9  13 7  o 455.6628 2.747998  2077.659       17.70709  2104.721       35.41418  2050.598       35.41418  458.6323 3.860848  452.6933 3.911499  5.938934       5.495996 
1 1 1 9  13 8  o 198.4189 1.365068  393.8698       3.828998  381.2518       7.657995  406.4877       7.657995  195.2393 1.961182  201.5985 1.899318  -6.359222      2.730136 
1 1 1 9  13 9  o 209.2615 1.523352  438.0567       4.507554  446.7164       9.015107  429.3970       9.015107  211.3306 2.132939  207.1924 2.175540  4.138184       3.046704 
1 1 1 9  13 10 o 83.34786 1.583927  70.11750       1.841796  83.33320       3.683592  56.90181       3.683592  91.27589 2.017834  75.41983 2.442058  15.85606       3.167855 
1 1 1 9  13 11 o 348.6404 2.340699  1216.716       11.53546  1259.659       23.07092  1173.773       23.07092  354.7990 3.251266  342.4818 3.368197  12.31726       4.681398 
1 1 1 9  13 12 o 170.3024 1.576414  290.1314       3.796685  289.2589       7.593370  291.0038       7.593370  170.0462 2.232737  170.5585 2.226031  -0.5122833     3.152829 
1 1 1 9  13 13 o 52.65306 2.822515  27.77235       2.100294  26.59295       4.200588  28.95174       4.200588  51.53310 4.075622  53.77303 3.905850  -2.239933      5.645030 
1 1 1 9  13 14 o 399.6151 2.806621  1600.149       15.84914  1527.721       31.69828  1672.577       31.69828  390.5529 4.058128  408.6773 3.878155  -18.12439      5.613243 
1 1 1 9  13 15 f 250.7698 2.145703  629.4418       7.609527  631.8007       15.21905  627.0831       15.21905  251.2401 3.028786  250.2995 3.040169  0.9406281      4.291407 
1 1 1 9  13 16 o 86.04663 2.129987  74.86740       2.552665  59.93916       5.105330  89.79564       5.105330  77.37212 3.299205  94.72114 2.694927  -17.34901      4.259974 
1 1 1 9  13 17 f 170.9990 1.930840  292.6679       4.669115  295.9476       9.338230  289.3882       9.338230  171.9580 2.715264  170.0401 2.745891  1.917969       3.861681 
1 1 1 9  13 18 o 110.1996 2.127009  121.6555       3.312002  115.8393       6.624004  127.4717       6.624004  107.5606 3.079196  112.8385 2.935170  -5.277878      4.254019 
1 1 1 9  13 19 f 169.4356 2.218495  287.5303       5.315359  292.3286       10.63072  282.7319       10.63072  170.8516 3.111098  168.0196 3.163536  2.831985       4.436991 
1 1 1 9  13 20 o 149.2168 1.846456  223.0027       3.893622  213.1637       7.787243  232.8418       7.787243  145.9199 2.668327  152.5137 2.552964  -6.593811      3.692912 
1 1 1 9  13 21 o 139.9235 1.845580  196.0059       3.651280  200.6911       7.302560  191.3206       7.302560  141.5977 2.578630  138.2492 2.641085  3.348465       3.691160 
1 1 1 9  13 22 o 190.8200 2.129524  365.1927       5.735418  338.7935       11.47084  391.5917       11.47084  183.9027 3.118724  197.7373 2.900525  -13.83456      4.259048 
1 1 1 9  13 23 o 115.5953 2.362151  133.9180       3.861310  132.1570       7.722619  135.6790       7.722619  114.8336 3.362526  116.3570 3.318501  -1.523430      4.724302 
1 1 1 9  13 24 o 174.7056 2.224983  305.9966       5.493076  319.7940       10.98615  292.1993       10.98615  178.6543 3.074695  170.7569 3.216899  7.897461       4.449965 
1 1 1 9  13 25 o 219.5811 2.055552  483.1322       6.381662  495.3462       12.76332  470.9182       12.76332  222.3623 2.869939  216.7999 2.943573  5.562408       4.111104 
1 1 1 9  13 26 o 112.5718 3.384458  127.8594       5.363828  113.9652       10.72766  141.7537       10.72766  106.4005 5.041168  118.7431 4.517171  -12.34258      6.768915 
1 1 1 9  13 27 o 246.0933 2.409292  607.6958       8.385019  607.3403       16.77004  608.0513       16.77004  246.0211 3.408253  246.1655 3.406253  -0.1444397     4.818583 
1 1 1 9  13 28 o 33.08117 8.426984  5.056861       6.026228  19.83970       12.05246  -9.725976      12.05246  42.96150 12.95566  23.20083 10.77993  19.76067       16.85397 
1 1 1 9  13 29 o 105.2234 4.159877  112.4788       6.171633  122.3987       12.34327  102.5590       12.34327  109.9371 5.613785  100.5097 6.140337  9.427422       8.319755 
1 1 1 9  13 30 f 91.81308 4.467086  85.98280       5.800042  86.72598       11.60008  85.23962       11.60008  92.21780 6.289504  91.40836 6.345200  0.8094482      8.934172 
1 1 1 9  13 31 o 120.0441 4.951701  148.4585       8.385019  160.3332       16.77004  136.5837       16.77004  124.9901 6.708547  115.0981 7.285106  9.891983       9.903401 
1 1 1 9  13 32 o 86.28637 8.949986  78.38943       15.44524  78.38943       15.44524  ?              ?         86.28637 8.949986  ?        ?         ?              ?        
1 1 1 9  13 33 o 29.86244 13.53214  -4.168275      17.38397  -4.168275      17.38397  ?              ?         29.86244 13.53214  ?        ?         ?              ?        
1 1 1 9  13 34 o 55.60352 10.17017  34.54176       10.88922  34.54176       10.88922  ?              ?         55.60352 10.17017  ?        ?         ?              ?        
1 1 1 9  13 35 o 27.94143 12.37519  -0.1938733     13.73269  -0.1938733     13.73269  ?              ?         27.94143 12.37519  ?        ?         ?              ?        
1 1 1 9  13 36 o 64.15123 12.15205  49.27613       15.02518  49.27613       15.02518  ?              ?         64.15123 12.15205  ?        ?         ?              ?        
1 1 1 9  13 37 o 34.48888 14.36268  11.89089       16.41460  11.89089       16.41460  ?              ?         34.48888 14.36268  ?        ?         ?              ?        
1 1 1 9  14 0  f 56.44412 3.257059  32.18296       3.651280  32.18296       3.651280  32.18296       3.651280  56.44412 3.257059  56.44412 3.257059  0.000000       0.000000 
1 1 1 9  14 1  o 311.0427 1.662219  968.4941       7.302560  1024.620       14.60512  912.3677       14.60512  320.0650 2.281587  302.0204 2.417903  18.04459       3.324439 
1 1 1 9  14 2  o 336.8101 1.969893  1135.758       9.370542  1068.177       18.74108  1203.339       18.74108  326.7776 2.867559  346.8427 2.701670  -20.06503      3.939786 
1 1 1 9  14 3  f 191.2583 1.367862  365.8550       3.699748  363.7386       7.399497  367.9715       7.399497  190.7050 1.940038  191.8116 1.928845  -1.106613      2.735725 
1 1 1 9  14 4  o 363.1526 2.099083  1319.631       10.77612  1362.380       21.55225  1276.882       21.55225  369.0384 2.920055  357.2668 3.016268  11.77164       4.198165 
1 1 1 9  14 5  o 414.6881 2.719072  1720.819       15.94608  1712.935       31.89215  1728.703       31.89215  413.7375 3.854153  415.6387 3.836523  -1.901184      5.438143 
1 1 1 9  14 6  o 303.0454 1.960430  918.7655       8.401175  932.0134       16.80235  905.5175       16.80235  305.2312 2.752397  300.8596 2.792391  4.371613       3.920859 
1 1 1 9  14 7  o 153.0222 1.203613  234.4090       2.601133  220.2724       5.202266  248.5456       5.202266  148.4030 1.752749  157.6413 1.650033  -9.238266      2.407227 
1 1 1 9  14 8  o 286.8427 1.923651  823.1536       7.803400  825.4801       15.60680  820.8272       15.60680  287.2483 2.716605  286.4372 2.724297  0.8110657      3.847302 
1 1 1 9  14 9  o 338.7427 2.175474  1148.215       10.42069  1166.729       20.84138  1129.700       20.84138  341.4756 3.051665  336.0098 3.101305  5.465759       4.350949 
1 1 1 9  14 10 o 204.5873 1.513415  418.7178       4.378305  411.7222       8.756610  425.7134       8.756610  202.8776 2.158102  206.2970 2.122332  -3.419357      3.026829 
1 1 1 9  14 11 o 84.06240 1.388006  70.74759       1.647923  74.93202       3.295846  66.56316       3.295846  86.55128 1.903984  81.57352 2.020169  4.977768       2.776011 
1 1 1 9  14 12 o 144.1752 1.735739  208.0099       3.538188  202.6299       7.076375  213.3899       7.076375  142.3094 2.486264  146.0410 2.422736  -3.731552      3.471478 
1 1 1 9  14 13 o 105.4830 1.951087  111.4125       2.908099  116.6794       5.816198  106.1456       5.816198  107.9796 2.693194  102.9864 2.823769  4.993126       3.902175 
1 1 1 9  14 14 o 177.3751 1.702138  315.0279       4.265213  298.2740       8.530425  331.7818       8.530425  172.6524 2.470404  182.0979 2.342264  -9.445465      3.404276 
1 1 1 9  14 15 o 209.1504 1.966771  437.8951       5.816198  427.7168       11.63240  448.0735       11.63240  206.7171 2.813602  211.5837 2.748888  -4.866516      3.933541 
1 1 1 9  14 16 o 240.2967 2.030851  578.1301       6.898657  559.1306       13.79731  597.1297       13.79731  236.3433 2.918914  244.2501 2.824424  -7.906723      4.061703 
1 1 1 9  14 17 o 227.1246 2.129410  516.7692       6.834033  541.0680       13.66807  492.4704       13.66807  232.4739 2.939700  221.7754 3.081511  10.69846       4.258820 
1 1 1 9  14 18 o 29.94227 6.960671  8.724298       3.408938  8.498112       6.817877  8.950483       6.817877  29.67373 9.843873  30.21081 9.843879  -0.5370865     13.92134 
1 1 1 9  14 19 o 164.5933 2.200699  271.3580       5.121486  264.9279       10.24297  277.7881       10.24297  162.6399 3.148972  166.5466 3.075107  -3.906677      4.401399 
1 1 1 9  14 20 o 266.3504 2.119435  710.4810       7.981117  690.8351       15.96223  730.1268       15.96223  262.6625 3.038545  270.0384 2.955549  -7.375916      4.238871 
1 1 1 9  14 21 o 101.3813 2.437134  103.3991       3.473563  90.47420       6.947125  116.3240       6.947125  95.00690 3.656117  107.7557 3.223554  -12.74880      4.874268 
1 1 1 9  14 22 o 92.62031 3.063336  87.32377       3.925934  107.9874       7.851868  66.66010       7.851868  103.7753 3.783108  81.46527 4.819150  22.31007       6.126673 
1 1 1 9  14 23 o 105.0212 2.866579  110.8147       4.249056  118.8443       8.498112  102.7852       8.498112  108.8440 3.903803  101.1983 4.198741  7.645683       5.733158 
1 1 1 9  14 24 f 75.43544 4.412585  58.58205       4.556022  41.81200       9.112044  75.35209       9.112044  64.31995 7.083373  86.55093 5.263978  -22.23098      8.825171 
1 1 1 9  14 25 o 87.44203 3.593224  76.95153       4.442930  78.29249       8.885859  75.61058       8.885859  88.20879 5.036833  86.67526 5.125949  1.533531       7.186448 
1 1 1 9  14 26 o 67.94179 5.452337  47.77360       5.089174  60.58540       10.17835  34.96181       10.17835  77.37029 6.577684  58.51328 8.697469  18.85702       10.90467 
1 1 1 9  14 27 o 149.2933 2.955876  224.2306       6.236257  234.0697       12.47251  214.3915       12.47251  152.5885 4.086977  145.9980 4.271466  6.590439       5.911752 
1 1 1 9  14 28 o 90.29121 3.836592  82.49309       4.895300  78.84180       9.790600  86.14436       9.790600  88.26926 5.545872  92.31315 5.302928  -4.043884      7.673183 
1 1 1 9  14 29 o 40.12182 14.00858  16.44692       13.86194  16.44692       13.86194  ?              ?         40.12182 14.00858  ?        ?         ?              ?        
1 1 1 9  14 30 o 103.2165 5.317234  109.9261       7.738775  119.3613       15.47755  100.4910       15.47755  107.7871 7.179686  98.64597 7.844999  9.141136       10.63447 
1 1 1 9  14 31 o 39.16224 13.34877  16.51154       12.53714  16.51154       12.53714  ?              ?         39.16224 13.34877  ?        ?         ?              ?        
1 1 1 9  14 32 f 91.00832 8.574381  87.17834       15.60680  87.17834       15.60680  ?              ?         91.00832 8.574381  ?        ?         ?              ?        
1 1 1 9  14 33 o 37.93655 15.50382  12.27864       18.67646  12.27864       18.67646  ?              ?         37.93655 15.50382  ?        ?         ?              ?        
1 1 1 9  14 34 o 45.35580 17.03641  25.65590       20.93831  25.65590       20.93831  ?              ?         45.35580 17.03641  ?        ?         ?              ?        
1 1 1 9  14 35 o 39.74689 16.36682  16.80235       20.97063  16.80235       20.97063  ?              ?         39.74689 16.36682  ?        ?         ?              ?        
1 1 1 9  15 0  o 267.4075 3.172923  715.5540       16.96391  715.5540       16.96391  715.5540       16.96391  267.4075 3.172923  267.4075 3.172923  0.000000       0.000000 
1 1 1 9  15 1  o 146.1510 1.134205  213.7291       2.342635  222.9543       4.685271  204.5040       4.685271  149.3071 1.569005  142.9950 1.638264  6.312057       2.268411 
1 1 1 9  15 2  o 453.8889 2.515310  2062.020       16.13995  2125.336       32.27990  1998.704       32.27990  460.8637 3.502109  446.9141 3.611421  13.94962       5.030619 
1 1 1 9  15 3  o 210.6475 1.329141  443.9052       3.958246  456.8947       7.916492  430.9156       7.916492  213.7307 1.851978  207.5642 1.906998  6.166458       2.658283 
1 1 1 9  15 4  o 110.2427 1.107787  122.2371       1.712547  140.4935       3.425095  103.9807       3.425095  118.5228 1.444910  101.9626 1.679584  16.56018       2.215573 
1 1 1 9  15 5  o 306.4971 1.904767  939.8492       8.255772  951.6271       16.51154  928.0714       16.51154  308.4185 2.676808  304.5757 2.710580  3.842743       3.809534 
1 1 1 9  15 6  o 238.8476 1.574726  570.9245       5.315359  595.7403       10.63072  546.1087       10.63072  244.0425 2.178047  233.6527 2.274898  10.38979       3.149452 
1 1 1 9  15 7  o 231.6231 1.647558  536.7220       5.396140  546.5288       10.79228  526.9153       10.79228  233.7400 2.308608  229.5061 2.351197  4.233917       3.295117 
1 1 1 9  15 8  o 214.1423 1.547101  458.7204       4.685271  460.1259       9.370542  457.3148       9.370542  214.4705 2.184576  213.8141 2.191282  0.6563568      3.094203 
1 1 1 9  15 9  o 221.6356 1.620342  491.7919       5.073017  518.8696       10.14603  464.7143       10.14603  227.7442 2.227507  215.5270 2.353773  12.21719       3.240684 
1 1 1 9  15 10 o 244.6509 1.719857  599.1815       5.945447  570.6660       11.89089  627.6971       11.89089  238.8231 2.489478  250.4787 2.373634  -11.65558      3.439715 
1 1 1 9  15 11 o 236.3985 1.759232  559.2113       5.880823  549.9539       11.76165  568.4688       11.76165  234.4405 2.508451  238.3565 2.467238  -3.916031      3.518464 
1 1 1 9  15 12 o 202.8486 1.764253  411.9646       5.056861  392.4318       10.11372  431.4973       10.11372  198.0340 2.553532  207.6633 2.435126  -9.629227      3.528507 
1 1 1 9  15 13 o 78.07063 2.317720  61.89405       2.504197  76.51533       5.008393  47.27277       5.008393  87.43476 2.864074  68.70650 3.644774  18.72826       4.635440 
1 1 1 9  15 14 o 146.9202 1.679817  216.0233       3.489719  220.4339       6.979438  211.6127       6.979438  148.4212 2.351227  145.4191 2.399766  3.002045       3.359635 
1 1 1 9  15 15 o 148.0989 1.905455  219.5292       3.990559  216.4595       7.981117  222.5988       7.981117  147.0626 2.713510  149.1353 2.675797  -2.072708      3.810909 
1 1 1 9  15 16 o 135.8174 1.817092  184.6481       3.489719  188.0894       6.979438  181.2069       6.979438  137.0842 2.545675  134.5505 2.593613  2.533737       3.634184 
1 1 1 9  15 17 o 46.24513 4.583546  22.68317       2.746538  31.31054       5.493076  14.05581       5.493076  55.85371 4.917378  36.63655 7.736599  19.21715       9.167092 
1 1 1 9  15 18 o 209.8691 2.063348  441.0779       6.123165  432.6282       12.24633  449.5275       12.24633  207.8560 2.945868  211.8822 2.889891  -4.026169      4.126695 
1 1 1 9  15 19 o 190.4475 2.105685  363.1893       5.670794  357.5023       11.34159  368.8762       11.34159  188.9545 3.001143  191.9406 2.954453  -2.986084      4.211371 
1 1 1 9  15 20 o 168.3171 1.942744  283.8305       4.620646  270.5825       9.241293  297.0785       9.241293  164.3817 2.810925  172.2526 2.682483  -7.870880      3.885488 
1 1 1 9  15 21 o 65.41228 4.133425  43.62148       3.748217  33.76626       7.496434  53.47672       7.496434  57.87911 6.475941  72.94543 5.138384  -15.06632      8.266850 
1 1 1 9  15 22 o 175.9056 2.112901  310.2134       5.250735  326.5472       10.50147  293.8796       10.50147  180.5484 2.908215  171.2628 3.065893  9.285568       4.225803 
1 1 1 9  15 23 o 122.2991 2.674882  150.1387       4.620646  141.5275       9.241293  158.7499       9.241293  118.7785 3.890137  125.8196 3.672438  -7.041107      5.349763 
1 1 1 9  15 24 o 140.4908 2.317587  197.8800       4.604490  199.9156       9.208981  195.8443       9.208981  141.2153 3.260618  139.7663 3.294421  1.448975       4.635175 
1 1 1 9  15 25 o 112.6354 3.389577  127.7140       5.396140  132.7063       10.79228  122.7218       10.79228  114.8515 4.698363  110.4193 4.886954  4.432213       6.779155 
1 1 1 9  15 26 o 44.76128 7.194858  21.48762       4.459085  19.32270       8.918171  23.65254       8.918171  42.41123 10.54547  47.11132 9.790664  -4.700096      14.38972 
1 1 1 9  15 27 o 91.95720 4.858289  86.09589       6.317038  87.85690       12.63408  84.33488       12.63408  92.91473 6.798748  90.99968 6.941824  1.915047       9.716578 
1 1 1 9  15 28 o 124.6915 3.556387  157.4897       6.252413  143.5309       12.50483  171.4486       12.50483  119.0941 5.249976  130.2889 4.798886  -11.19473      7.112774 
1 1 1 9  15 29 o 111.0032 4.080900  125.4522       6.397818  118.1335       12.79564  132.7709       12.79564  107.7066 5.940042  114.2999 5.597398  -6.593246      8.161799 
1 1 1 9  15 30 o 36.23207 13.88351  11.79396       14.12044  11.79396       14.12044  ?              ?         36.23207 13.88351  ?        ?         ?              ?        
1 1 1 9  15 31 o 57.71577 14.90453  39.71171       17.31935  39.71171       17.31935  ?              ?         57.71577 14.90453  ?        ?         ?              ?        
1 1 1 9  15 32 o 59.84390 15.74278  44.62317       19.09652  44.62317       19.09652  ?              ?         59.84390 15.74278  ?        ?         ?              ?        
1 1 1 9  15 33 o 29.25617 13.13214  -2.067982      15.99454  -2.067982      15.99454  ?              ?         29.25617 13.13214  ?        ?         ?              ?        
1 1 1 9  15 34 o 34.44777 15.06323  5.169954       19.67814  5.169954       19.67814  ?              ?         34.44777 15.06323  ?        ?         ?              ?        
1 1 1 9  15 35 o 35.85830 15.75622  8.174990       21.74612  8.174990       21.74612  ?              ?         35.85830 15.75622  ?        ?         ?              ?        
1 1 1 9  16 0  o 233.3089 2.881690  544.7193       13.44188  544.7193       13.44188  544.7193       13.44188  233.3089 2.881690  233.3089 2.881690  0.000000       0.000000 
1 1 1 9  16 1  o 356.1753 1.991947  1269.288       10.03294  1286.026       20.06589  1252.551       20.06589  358.5250 2.798394  353.8257 2.835561  4.699280       3.983895 
1 1 1 9  16 2  o 76.41991 1.465394  58.82439       1.567142  68.59883       3.134285  49.04994       3.134285  82.81512 1.892338  70.02469 2.237985  12.79044       2.930789 
1 1 1 9  16 3  o 111.7022 1.211884  125.1452       1.906421  138.3286       3.812841  111.9618       3.812841  117.6033 1.621060  105.8011 1.801892  11.80227       2.423768 
1 1 1 9  16 4  o 335.5562 2.155091  1126.678       10.22682  1120.103       20.45363  1133.254       20.45363  334.5764 3.056646  336.5360 3.038847  -1.959564      4.310183 
1 1 1 9  16 5  o 132.0275 1.285484  174.7929       2.391104  192.3223       4.782208  157.2635       4.782208  138.6660 1.724362  125.3890 1.906949  13.27707       2.570969 
1 1 1 9  16 6  o 226.0017 1.502073  511.1146       4.798364  530.0818       9.596727  492.1473       9.596727  230.1980 2.084451  221.8055 2.163321  8.392517       3.004146 
1 1 1 9  16 7  o 84.12340 1.474344  71.03840       1.744860  79.39111       3.489719  62.68569       3.489719  89.08796 1.958581  79.15884 2.204251  9.929115       2.948688 
1 1 1 9  16 8  o 285.0584 1.931694  813.1208       7.787243  809.4533       15.57449  816.7882       15.57449  284.4151 2.737985  285.7017 2.725656  -1.286530      3.863387 
1 1 1 9  16 9  o 269.8734 1.795214  728.8666       6.850189  711.8704       13.70038  745.8628       13.70038  266.7245 2.568264  273.0223 2.509022  -6.297852      3.590428 
1 1 1 9  16 10 o 317.7526 2.042473  1010.629       9.176668  1032.343       18.35334  988.9153       18.35334  321.1694 2.857268  314.3358 2.919384  6.833557       4.084945 
1 1 1 9  16 11 o 221.6557 1.747928  491.7596       5.476921  475.3773       10.95384  508.1418       10.95384  217.9603 2.512807  225.3512 2.430394  -7.390869      3.495856 
1 1 1 9  16 12 o 145.3043 1.565508  211.3380       3.215065  219.7554       6.430130  202.9207       6.430130  148.2007 2.169399  142.4078 2.257646  5.792908       3.131016 
1 1 1 9  16 13 o 61.12801 3.242705  37.53063       2.795006  34.21864       5.590013  40.84264       5.590013  58.41894 4.784419  63.83707 4.378344  -5.418137      6.485411 
1 1 1 9  16 14 o 116.7885 2.055230  136.5837       3.392782  131.5753       6.785565  141.5921       6.785565  114.6443 2.959399  118.9327 2.852690  -4.288429      4.110460 
1 1 1 9  16 15 o 103.6487 1.790211  108.6014       2.584977  130.0890       5.169954  87.11373       5.169954  114.0143 2.267240  93.28310 2.771110  20.73120       3.580423 
1 1 1 9  16 16 o 45.84414 4.960997  21.18065       3.215065  20.48594       6.430130  21.87537       6.430130  45.08645 7.130890  46.60183 6.899011  -1.515377      9.921993 
1 1 1 9  16 17 o 198.2655 1.914204  393.7082       5.363828  409.8804       10.72766  377.5359       10.72766  202.3440 2.650846  194.1871 2.762196  8.156891       3.828409 
1 1 1 9  16 18 o 23.18649 6.436054  2.988880       3.118129  1.227864       6.236257  4.749896       6.236257  21.46078 8.889675  24.91220 9.309396  -3.451412      12.87211 
1 1 1 9  16 19 o 40.09663 5.721194  16.70542       3.182753  20.03357       6.365506  13.37726       6.365506  44.56053 7.142538  35.63273 8.939374  8.927803       11.44239 
1 1 1 9  16 20 o 148.9418 2.379766  222.4373       5.008393  211.9035       10.01679  232.9711       10.01679  145.4055 3.444430  152.4780 3.284667  -7.072418      4.759531 
1 1 1 9  16 21 o 23.94370 5.850871  -1.114771      3.360470  -14.37893      6.720941  12.14939       6.720941  13.84569 6.819143  34.04171 9.509471  -20.19603      11.70174 
1 1 1 9  16 22 f 119.7133 2.733491  144.5648       4.588334  122.9157       9.176668  166.2140       9.176668  110.6712 4.145915  128.7554 3.563606  -18.08419      5.466982 
1 1 1 9  16 23 o 74.56717 4.340568  56.12632       4.572178  59.16367       9.144357  53.08897       9.144357  76.60382 5.968603  72.53052 6.303800  4.073303       8.681135 
1 1 1 9  16 24 o 129.8362 2.771776  169.2837       5.089174  167.3450       10.17835  171.2224       10.17835  129.0895 3.942359  130.5828 3.897279  -1.493225      5.543553 
1 1 1 9  16 25 o 108.0488 3.639079  118.6181       5.493076  139.6857       10.98615  97.55057       10.98615  117.7979 4.663136  98.29974 5.588089  19.49818       7.278157 
1 1 1 9  16 26 o 91.17509 4.381403  84.39951       5.638482  90.37727       11.27696  78.42174       11.27696  94.45327 5.969599  87.89692 6.414879  6.556351       8.762807 
1 1 1 9  16 27 o 116.9212 3.204957  137.8601       5.299203  136.3575       10.59841  139.3626       10.59841  116.2786 4.557333  117.5637 4.507517  -1.285072      6.409914 
1 1 1 9  16 28 o 34.07208 13.60409  8.078053       13.95888  8.078053       13.95888  ?              ?         34.07208 13.60409  ?        ?         ?              ?        
1 1 1 9  16 29 o 59.49170 11.90790  39.32396       13.66807  39.32396       13.66807  ?              ?         59.49170 11.90790  ?        ?         ?              ?        
1 1 1 9  16 30 o 59.92597 12.23184  40.45489       14.15275  40.45489       14.15275  ?              ?         59.92597 12.23184  ?        ?         ?              ?        
1 1 1 9  16 31 o 25.99031 11.88487  -6.397818      13.95888  -6.397818      13.95888  ?              ?         25.99031 11.88487  ?        ?         ?              ?        
1 1 1 9  16 32 o 85.39629 10.55679  79.97273       18.03021  79.97273       18.03021  ?              ?         85.39629 10.55679  ?        ?         ?              ?        
1 1 1 9  16 33 o 84.36678 12.14100  81.65296       20.48594  81.65296       20.48594  ?              ?         84.36678 12.14100  ?        ?         ?              ?        
1 1 1 9  17 0  o 188.1341 2.732131  354.2711       10.27528  354.2711       10.27528  354.2711       10.27528  188.1341 2.732131  188.1341 2.732131  0.000000       0.000000 
1 1 1 9  17 1  o 100.8909 1.280129  101.8481       1.825640  105.4671       3.651280  98.22913       3.651280  102.6844 1.777913  99.09743 1.842268  3.587013       2.560259 
1 1 1 9  17 2  o 63.39757 1.610757  40.32564       1.437894  44.65548       2.875787  35.99580       2.875787  66.81240 2.152136  59.98274 2.397179  6.829659       3.221514 
1 1 1 9  17 3  o 332.7136 2.101518  1107.840       9.887537  1092.670       19.77507  1123.011       19.77507  330.4338 2.992290  334.9934 2.951562  -4.559631      4.203037 
1 1 1 9  17 4  o 180.3776 1.412622  325.5132       3.602812  332.8158       7.205624  318.2107       7.205624  182.4018 1.975206  178.3533 2.020042  4.048492       2.825244 
1 1 1 9  17 5  o 133.8753 1.386358  180.3668       2.601133  208.1876       5.202266  152.5460       5.202266  144.2658 1.803014  123.4847 2.106442  20.78115       2.772717 
1 1 1 9  17 6  o 312.0844 1.976968  974.7787       8.724298  992.8574       17.44860  956.7001       17.44860  314.9808 2.769788  309.1879 2.821681  5.792877       3.953936 
1 1 1 9  17 7  o 281.7103 1.792502  794.1373       7.140999  802.5707       14.28200  785.7038       14.28200  283.2072 2.521476  280.2135 2.548414  2.993683       3.585004 
1 1 1 9  17 8  o 193.5476 1.493989  374.8863       4.087495  387.7789       8.174990  361.9937       8.174990  196.8782 2.076154  190.2170 2.148859  6.661194       2.987978 
1 1 1 9  17 9  o 209.9400 1.637921  440.9971       4.862988  440.8356       9.725976  441.1587       9.725976  209.9016 2.316795  209.9785 2.315946  -0.7696533E-01 3.275842 
1 1 1 9  17 10 f 86.42715 1.681020  75.20668       2.035670  86.95217       4.071339  63.46119       4.071339  93.22218 2.183675  79.63213 2.556342  13.59005       3.362041 
1 1 1 9  17 11 o 358.0526 2.549356  1283.990       12.90873  1293.393       25.81746  1274.588       25.81746  359.3657 3.592088  356.7396 3.618531  2.626099       5.098711 
1 1 1 9  17 12 o 266.6318 2.163780  712.6620       8.142678  764.7009       16.28536  660.6232       16.28536  276.3904 2.946079  256.8733 3.169920  19.51709       4.327560 
1 1 1 9  17 13 o 186.4222 1.827595  349.5858       4.782208  398.7650       9.564416  300.4067       9.564416  199.6124 2.395746  173.2319 2.760582  26.38055       3.655190 
1 1 1 9  17 14 o 201.9969 1.843831  408.4587       5.266891  413.6609       10.53378  403.2564       10.53378  203.2846 2.590895  200.7092 2.624141  2.575409       3.687662 
1 1 1 9  17 15 o 27.24536 5.413068  6.817878       2.552665  13.37726       5.105330  0.2584977      5.105330  35.77127 7.387916  18.71944 7.913528  17.05183       10.82614 
1 1 1 9  17 16 o 191.2072 2.115281  366.1297       5.719262  359.8935       11.43852  372.3660       11.43852  189.5765 3.016863  192.8380 2.965838  -3.261520      4.230563 
1 1 1 9  17 17 o 158.4141 1.976024  251.2436       4.426773  253.5540       8.853546  248.9333       8.853546  159.1433 2.781626  157.6849 2.807353  1.458405       3.952047 
1 1 1 9  17 18 o 112.1790 2.802681  126.2600       4.442930  131.9308       8.885859  120.5892       8.885859  114.7066 3.873301  109.6514 4.051867  5.055122       5.605361 
1 1 1 9  17 19 o 154.4078 2.154259  238.9327       4.701427  248.3194       9.402855  229.5460       9.402855  157.4474 2.986031  151.3682 3.105954  6.079163       4.308518 
1 1 1 9  17 20 o 165.9037 2.468185  276.1563       5.783886  291.8439       11.56777  260.4688       11.56777  170.6316 3.389692  161.1758 3.588557  9.455826       4.936370 
1 1 1 9  17 21 f 43.44360 5.702673  19.98511       3.360470  26.78683       6.720941  13.18338       6.720941  51.52990 6.521399  35.35730 9.356991  16.17261       11.40535 
1 1 1 9  17 22 o 56.56152 5.160767  32.42530       4.119807  30.08267       8.239614  34.76794       8.239614  54.49065 7.560577  58.63240 7.026504  -4.141750      10.32153 
1 1 1 9  17 23 o 90.56425 3.260511  82.59001       4.168275  76.83845       8.336551  88.34160       8.336551  87.38884 4.769803  93.73965 4.446651  -6.350815      6.521022 
1 1 1 9  17 24 o 25.64998 7.384072  0.4200587      4.588334  -7.270248      9.176668  8.110365       9.176668  20.45952 9.467757  30.84044 11.33401  -10.38092      14.76814 
1 1 1 9  17 25 o 105.6995 3.422831  112.8019       5.105330  121.3324       10.21066  104.2715       10.21066  109.7347 4.652428  101.6643 5.021752  8.070442       6.845661 
1 1 1 9  17 26 o 87.05140 4.979324  77.32313       6.123165  73.18716       12.24633  81.45909       12.24633  84.67581 7.231304  89.42699 6.847111  -4.751175      9.958649 
1 1 1 9  17 27 o 67.69412 7.001415  49.16303       6.381662  60.61771       12.76332  37.70835       12.76332  76.58219 8.333089  58.80605 11.25339  17.77614       14.00283 
1 1 1 9  17 28 o 90.97156 4.620995  84.80341       5.929292  91.76669       11.85858  77.84012       11.85858  94.79874 6.254610  87.14438 6.803986  7.654358       9.241990 
1 1 1 9  17 29 o 100.5759 5.343770  105.6125       7.496434  86.20898       14.99287  125.0160       14.99287  90.92966 8.244212  110.2220 6.801211  -19.29239      10.68754 
1 1 1 9  17 30 o 99.35281 8.455902  103.7545       16.80235  103.7545       16.80235  ?              ?         99.35281 8.455902  ?        ?         ?              ?        
1 1 1 9  17 31 o 80.04575 10.49547  70.08519       16.80235  70.08519       16.80235  ?              ?         80.04575 10.49547  ?        ?         ?              ?        
1 1 1 9  17 32 o 61.09476 12.95493  44.39698       15.34830  44.39698       15.34830  ?              ?         61.09476 12.95493  ?        ?         ?              ?        
1 1 1 9  17 33 o 66.68346 15.18671  56.64331       19.80739  56.64331       19.80739  ?              ?         66.68346 15.18671  ?        ?         ?              ?        
1 1 1 9  18 0  o 155.8842 2.426532  243.2464       7.561058  243.2464       7.561058  243.2464       7.561058  155.8842 2.426532  155.8842 2.426532  0.000000       0.000000 
1 1 1 9  18 1  o 79.97533 1.542857  63.99434       1.744860  64.94755       3.489719  63.04113       3.489719  80.57127 2.165610  79.37939 2.198127  1.191879       3.085714 
1 1 1 9  18 2  o 136.2757 1.520699  186.0699       2.924255  171.8040       5.848510  200.3357       5.848510  131.0415 2.231550  141.5098 2.066468  -10.46837      3.041398 
1 1 1 9  18 3  o 100.1367 1.403245  100.3133       1.987201  100.3617       3.974402  100.2648       3.974402  100.1609 1.984008  100.1125 1.984968  0.4840851E-01  2.806490 
1 1 1 9  18 4  o 104.5926 1.344162  109.4738       1.987201  105.4025       3.974402  113.5451       3.974402  102.6463 1.935969  106.5389 1.865236  -3.892563      2.688323 
1 1 1 9  18 5  o 202.3307 1.468027  409.5573       4.200588  410.4297       8.401175  408.6849       8.401175  202.5463 2.073890  202.1151 2.078315  0.4311981      2.936054 
1 1 1 9  18 6  o 41.08181 2.919261  17.01238       1.680235  19.67814       3.360470  14.34662       3.360470  44.32626 3.790609  37.83736 4.440678  6.488903       5.838521 
1 1 1 9  18 7  o 256.8005 1.708426  659.9447       6.203945  649.7340       12.40789  670.1553       12.40789  254.8125 2.434710  258.7886 2.397303  -3.976105      3.416851 
1 1 1 9  18 8  o 251.2444 1.705174  631.6876       6.058540  626.2430       12.11708  637.1323       12.11708  250.1609 2.421857  252.3280 2.401058  -2.167053      3.410348 
1 1 1 9  18 9  o 173.5416 1.586619  301.3598       3.893622  305.9320       7.787243  296.7877       7.787243  174.8589 2.226722  172.2243 2.260785  2.634628       3.173238 
1 1 1 9  18 10 o 53.00067 2.227791  28.37012       1.647923  33.63702       3.295846  23.10323       3.295846  57.96938 2.842747  48.03197 3.430888  9.937405       4.455581 
1 1 1 9  18 11 o 117.9724 2.063966  139.8311       3.425095  156.4557       6.850189  123.2065       6.850189  125.0184 2.739673  110.9264 3.087718  14.09198       4.127931 
1 1 1 9  18 12 o 171.1102 1.767693  293.6211       4.265213  319.3416       8.530425  267.9005       8.530425  178.6260 2.387789  163.5944 2.607187  15.03156       3.535387 
1 1 1 9  18 13 o 65.33521 3.611016  43.89614       3.215065  57.28956       6.430130  30.50273       6.430130  75.58497 4.253577  55.08543 5.836507  20.49953       7.222031 
1 1 1 9  18 14 o 206.3175 2.004514  426.2143       5.848510  422.1591       11.69702  430.2694       11.69702  205.3348 2.848281  207.3003 2.821275  -1.965515      4.009027 
1 1 1 9  18 15 o 100.3831 2.578520  101.4280       3.635124  87.69535       7.270248  115.1607       7.270248  93.54301 3.886046  107.2233 3.390237  -13.68027      5.157040 
1 1 1 9  18 16 o 212.2177 1.905955  450.9331       5.719262  460.2228       11.43852  441.6433       11.43852  214.4064 2.667487  210.0289 2.723083  4.377457       3.811911 
1 1 1 9  18 17 o 78.58121 3.080399  62.33026       3.392782  71.86237       6.785565  52.79816       6.785565  84.64634 4.008186  72.51608 4.678663  12.13026       6.160799 
1 1 1 9  18 18 o 207.1442 2.174196  430.0433       6.365506  413.1117       12.73101  446.9749       12.73101  203.0573 3.134833  211.2311 3.013526  -8.173828      4.348392 
1 1 1 9  18 19 o 87.11028 3.108550  76.19220       3.828998  77.61394       7.657995  74.77046       7.657995  87.92634 4.354779  86.29423 4.437142  1.632111       6.217100 
1 1 1 9  18 20 o 21.13077 6.886811  -8.045742      4.846832  -12.40789      9.693664  -3.683592      9.693664  19.16691 9.146420  23.09463 10.29833  -3.927725      13.77362 
1 1 1 9  18 21 o 93.07867 3.380093  87.17836       4.442930  81.81452       8.885859  92.54218       8.885859  90.19733 4.925789  95.96001 4.629980  -5.762680      6.760186 
1 1 1 9  18 22 o 73.26762 4.415380  54.63995       4.523710  45.33403       9.047421  63.94587       9.047421  66.91699 6.760181  79.61826 5.681749  -12.70126      8.830760 
1 1 1 9  18 23 o 61.98973 5.390800  39.22702       4.701427  43.75073       9.402855  34.70332       9.402855  65.63849 7.162607  58.34098 8.058533  7.297508       10.78160 
1 1 1 9  18 24 o 85.81477 3.877142  74.44734       4.701427  70.98994       9.402855  77.90475       9.402855  83.80031 5.610275  87.82922 5.352919  -4.028915      7.754284 
1 1 1 9  18 25 o 28.84136 8.154115  4.959925       5.024549  4.846832       10.04910  5.073017       10.04910  28.75573 11.51838  28.92699 11.54493  -0.1712627     16.30823 
1 1 1 9  18 26 o 103.8942 3.884155  111.7033       5.525389  143.3370       11.05078  80.06966       11.05078  119.1182 4.638577  88.67023 6.231392  30.44796       7.768310 
1 1 1 9  18 27 o 37.16406 12.56911  14.41125       11.11540  14.41125       11.11540  ?              ?         37.16406 12.56911  ?        ?         ?              ?        
1 1 1 9  18 28 f 49.76155 12.98173  28.37012       13.05413  28.37012       13.05413  ?              ?         49.76155 12.98173  ?        ?         ?              ?        
1 1 1 9  18 29 o 21.03246 10.20817  -20.32438      13.50651  -20.32438      13.50651  ?              ?         21.03246 10.20817  ?        ?         ?              ?        
1 1 1 9  18 30 o 45.24694 14.81628  24.58959       15.44524  24.58959       15.44524  ?              ?         45.24694 14.81628  ?        ?         ?              ?        
1 1 1 9  18 31 o 28.02248 13.06091  -9.693664      17.86865  -9.693664      17.86865  ?              ?         28.02248 13.06091  ?        ?         ?              ?        
1 1 1 9  18 32 o 115.7258 9.465342  146.0835       21.90768  146.0835       21.90768  ?              ?         115.7258 9.465342  ?        ?         ?              ?        
1 1 1 9  19 0  o 362.6591 4.242369  1317.110       30.76123  1317.110       30.76123  1317.110       30.76123  362.6591 4.242369  362.6591 4.242369  0.000000       0.000000 
1 1 1 9  19 1  f 111.4652 1.272336  124.3859       2.003357  131.2522       4.006714  117.5195       4.006714  114.5452 1.748967  108.3851 1.848369  6.160095       2.544672 
1 1 1 9  19 2  o 96.96072 1.522558  94.17394       2.084138  100.5879       4.168275  87.75998       4.168275  100.2682 2.078562  93.65321 2.225378  6.615021       3.045115 
1 1 1 9  19 3  o 92.97534 1.502235  86.61288       1.971045  80.10197       3.942090  93.12380       3.942090  89.47392 2.202927  96.47677 2.043026  -7.002846      3.004470 
1 1 1 9  19 4  o 278.6802 1.769860  778.0943       6.963282  830.6500       13.92656  725.5385       13.92656  288.1096 2.416886  269.2508 2.586170  18.85883       3.539719 
1 1 1 9  19 5  o 79.35812 1.604463  63.18653       1.793328  56.61100       3.586656  69.76207       3.586656  75.21518 2.384263  83.50108 2.147671  -8.285896      3.208925 
1 1 1 9  19 6  o 252.3352 1.670296  638.2147       5.945447  690.5767       11.89089  585.8527       11.89089  262.7107 2.263116  241.9597 2.457205  20.75093       3.340591 
1 1 1 9  19 7  o 152.0660 1.360039  231.3716       2.924255  236.5900       5.848510  226.1532       5.848510  153.7818 1.901561  150.3501 1.944964  3.431671       2.720077 
1 1 1 9  19 8  o 62.34763 2.187984  39.22703       1.906421  32.31221       3.812841  46.14184       3.812841  56.80227 3.356241  67.89301 2.807978  -11.09074      4.375968 
1 1 1 9  19 9  o 126.7532 1.398896  160.8987       2.504197  170.5762       5.008393  151.2212       5.008393  130.5707 1.917886  122.9358 2.036996  7.634918       2.797791 
1 1 1 9  19 10 o 213.0773 1.721319  454.4713       5.186110  444.9392       10.37222  464.0034       10.37222  210.8405 2.459732  215.3140 2.408626  -4.473541      3.442639 
1 1 1 9  19 11 o 203.0827 1.935352  412.9339       5.557701  420.3496       11.11540  405.5183       11.11540  204.9085 2.712285  201.2569 2.761496  3.651550       3.870704 
1 1 1 9  19 12 o 41.65407 4.792068  18.77340       2.584977  27.53000       5.169954  10.01679       5.169954  52.36925 4.936059  30.93889 8.215288  21.43036       9.584135 
1 1 1 9  19 13 o 302.5082 2.380543  917.0045       10.17835  881.0895       20.35670  952.9196       20.35670  296.5721 3.431998  308.4445 3.299896  -11.87241      4.761085 
1 1 1 9  19 14 o 99.54280 2.169209  99.23080       3.053504  100.5233       6.107008  97.93832       6.107008  100.1920 3.047652  98.89359 3.087666  1.298431       4.338418 
1 1 1 9  19 15 o 73.29308 3.278189  53.97756       3.392782  50.56861       6.785565  57.38649       6.785565  70.96753 4.780753  75.61864 4.486701  -4.651108      6.556377 
1 1 1 9  19 16 o 209.3594 1.826885  439.5592       5.396140  404.6136       10.79228  474.5049       10.79228  201.0136 2.684466  217.7053 2.478645  -16.69173      3.653770 
1 1 1 9  19 17 o 194.5968 1.984283  379.2808       5.460764  380.1209       10.92153  378.4406       10.92153  194.8127 2.803085  194.3809 2.809310  0.4317322      3.968565 
1 1 1 9  19 18 o 108.1365 3.080117  117.5357       4.701427  109.2153       9.402855  125.8561       9.402855  104.2893 4.508062  111.9837 4.198315  -7.694344      6.160233 
1 1 1 9  19 19 o 230.5430 2.418324  532.8608       7.884180  526.3013       15.76836  539.4201       15.76836  229.1204 3.441065  231.9656 3.398858  -2.845184      4.836648 
1 1 1 9  19 20 o 305.1877 2.272859  933.8876       9.806757  907.6501       19.61351  960.1251       19.61351  300.8892 3.259259  309.4863 3.168720  -8.597137      4.545719 
1 1 1 9  19 21 o 118.3003 3.206643  140.7520       5.363828  137.7147       10.72766  143.7894       10.72766  117.0166 4.583819  119.5841 4.485404  -2.567490      6.413286 
1 1 1 9  19 22 o 231.1563 2.372117  536.8836       7.738775  497.5111       15.47755  576.2560       15.47755  222.6398 3.475917  239.6727 3.228894  -17.03284      4.744233 
1 1 1 9  19 23 o 132.7023 2.634320  176.9578       4.943769  176.1016       9.887537  177.8141       9.887537  132.3797 3.734538  133.0249 3.716424  -0.6452637     5.268641 
1 1 1 9  19 24 o 87.14073 4.398459  78.17941       5.299203  96.80740       10.59841  59.55141       10.59841  97.82919 5.416791  76.45228 6.931387  21.37691       8.796918 
1 1 1 9  19 25 o 137.7836 2.803019  191.2721       5.460764  195.6181       10.92153  186.9261       10.92153  139.3607 3.918437  136.2065 4.009179  3.154205       5.606039 
1 1 1 9  19 26 o 35.79156 13.17672  12.05246       12.40789  12.05246       12.40789  ?              ?         35.79156 13.17672  ?        ?         ?              ?        
1 1 1 9  19 27 o 137.8382 4.003194  193.8410       7.803400  192.5485       15.60680  195.1335       15.60680  137.3694 5.680595  138.3071 5.642082  -0.9376831     8.006389 
1 1 1 9  19 28 o 68.12502 10.22133  49.76081       13.92656  49.76081       13.92656  ?              ?         68.12502 10.22133  ?        ?         ?              ?        
1 1 1 9  19 29 o 48.71790 14.19428  28.56400       14.66974  28.56400       14.66974  ?              ?         48.71790 14.19428  ?        ?         ?              ?        
1 1 1 9  19 30 o 22.12316 10.69835  -19.16114      14.47587  -19.16114      14.47587  ?              ?         22.12316 10.69835  ?        ?         ?              ?        
1 1 1 9  19 31 o 90.84856 9.923226  90.73270       18.03021  90.73270       18.03021  ?              ?         90.84856 9.923226  ?        ?         ?              ?        
1 1 1 9  19 32 o 38.36827 15.50007  16.12379       18.41796  16.12379       18.41796  ?              ?         38.36827 15.50007  ?        ?         ?              ?        
1 1 1 9  20 0  o 158.7432 2.576428  252.2938       8.174990  252.2938       8.174990  252.2938       8.174990  158.7432 2.576428  158.7432 2.576428  0.000000       0.000000 
1 1 1 9  20 1  o 166.8427 1.406504  278.8706       3.312002  299.2434       6.624004  258.4977       6.624004  172.9481 1.915027  160.7373 2.060506  12.21082       2.813008 
1 1 1 9  20 2  o 218.2638 1.573848  477.4130       4.846832  514.7659       9.693664  440.0600       9.693664  226.8206 2.136857  209.7070 2.311240  17.11365       3.147696 
1 1 1 9  20 3  o 265.9440 1.851437  707.8798       6.963282  707.8961       13.92656  707.8637       13.92656  265.9470 2.618297  265.9409 2.618357  0.6103516E-02  3.702873 
1 1 1 9  20 4  o 54.96104 2.393142  30.27654       1.857952  28.59631       3.715904  31.95678       3.715904  53.43248 3.477197  56.48961 3.289016  -3.057137      4.786285 
1 1 1 9  20 5  o 241.3700 1.689820  583.0900       5.767730  574.7050       11.53546  591.4751       11.53546  239.6330 2.406901  243.1070 2.372507  -3.473923      3.379640 
1 1 1 9  20 6  o 98.88429 1.517462  98.01910       2.116450  106.2426       4.232900  89.79564       4.232900  103.0424 2.053960  94.72617 2.234282  8.316254       3.034925 
1 1 1 9  20 7  o 23.36525 4.428215  4.313681       1.954889  11.18003       3.909778  -2.552665      3.909778  32.81277 6.184186  13.91774 6.339732  18.89503       8.856430 
1 1 1 9  20 8  o 163.8249 1.605596  268.7892       3.715904  283.1519       7.431809  254.4264       7.431809  168.2084 2.209107  159.4413 2.330579  8.767151       3.211192 
1 1 1 9  20 9  o 94.77855 1.494639  89.89259       2.003357  89.50484       4.006714  90.28033       4.006714  94.57399 2.118296  94.98310 2.109172  -0.4091110     2.989279 
1 1 1 9  20 10 o 63.06502 2.466033  39.87327       2.197231  41.90894       4.394461  37.83760       4.394461  64.67896 3.397133  61.45108 3.575577  3.227886       4.932065 
1 1 1 9  20 11 o 175.4751 1.927450  308.2908       4.782208  315.3349       9.564416  301.2468       9.564416  177.4822 2.694471  173.4679 2.756825  4.014282       3.854901 
1 1 1 9  20 12 o 103.4603 2.398637  107.9551       3.473563  125.6945       6.947125  90.21571       6.947125  112.0334 3.100471  94.88730 3.660725  17.14610       4.797273 
1 1 1 9  20 13 o 172.7989 1.906308  299.2111       4.652959  282.3441       9.305918  316.0781       9.305918  167.9184 2.770965  177.6794 2.618738  -9.761047      3.812616 
1 1 1 9  20 14 o 92.58870 2.507157  85.98280       3.279690  90.34495       6.559380  81.62065       6.559380  94.94437 3.454328  90.23304 3.634688  4.711327       5.014314 
1 1 1 9  20 15 o 151.1392 2.267977  228.9159       4.846832  233.7466       9.693664  224.0852       9.693664  152.7373 3.173312  149.5411 3.241137  3.196182       4.535954 
1 1 1 9  20 16 o 91.51395 2.812853  86.09589       3.505875  112.5758       7.011751  59.61604       7.011751  105.9816 3.308004  77.04630 4.550349  28.93532       5.625706 
1 1 1 9  20 17 o 192.1031 2.156816  370.2010       5.848510  344.0605       11.69702  396.3416       11.69702  185.2993 3.156250  198.9069 2.940325  -13.60757      4.313633 
1 1 1 9  20 18 o 49.66698 5.268415  24.97734       3.699748  25.55896       7.399497  24.39572       7.399497  50.25250 7.362317  49.08146 7.537976  1.171043       10.53683 
1 1 1 9  20 19 o 34.74402 8.403013  11.40621       5.040706  8.013429       10.08141  14.79899       10.08141  31.60190 11.83103  37.88614 11.93605  -6.284243      16.80603 
1 1 1 9  20 20 f 136.1060 2.549496  186.2153       4.895300  201.2081       9.790600  171.2224       9.790600  141.6137 3.456798  130.5982 3.748369  11.01558       5.098992 
1 1 1 9  20 21 o 57.46692 7.134369  38.12841       5.541545  10.95384       11.08309  65.30298       11.08309  34.71371 12.48509  80.22014 6.907923  -45.50643      14.26874 
1 1 1 9  20 22 o 42.23583 8.322021  19.32270       5.153798  19.09652       10.30760  19.54889       10.30760  42.00333 11.79062  42.46834 11.74757  -0.4650078     16.64404 
1 1 1 9  20 23 o 108.0955 3.543799  118.5374       5.379983  134.4188       10.75997  102.6559       10.75997  115.4416 4.660352  100.7495 5.339960  14.69204       7.087599 
1 1 1 9  20 24 o 60.93008 5.439198  38.17688       4.685271  37.06211       9.370542  39.29165       9.370542  60.01529 7.806797  61.84487 7.575844  -1.829586      10.87840 
1 1 1 9  20 25 o 86.66248 5.049803  77.74319       6.107008  63.59044       12.21402  91.89594       12.21402  78.49703 7.779923  94.82792 6.440095  -16.33089      10.09961 
1 1 1 9  20 26 o 169.0366 2.852646  288.7096       6.817877  295.5921       13.63575  281.8271       13.63575  171.0724 3.985375  167.0008 4.082541  4.071594       5.705292 
1 1 1 9  20 27 o 63.51164 12.68450  45.91566       15.54217  45.91566       15.54217  ?              ?         63.51164 12.68450  ?        ?         ?              ?        
1 1 1 9  20 28 o 31.88564 13.33685  5.622325       14.24969  5.622325       14.24969  ?              ?         31.88564 13.33685  ?        ?         ?              ?        
1 1 1 9  20 29 o 73.14728 10.02754  58.22661       14.66974  58.22661       14.66974  ?              ?         73.14728 10.02754  ?        ?         ?              ?        
1 1 1 9  20 30 o 27.96033 12.66631  -3.069660      15.21905  -3.069660      15.21905  ?              ?         27.96033 12.66631  ?        ?         ?              ?        
1 1 1 9  20 31 o 76.59963 11.53712  67.72640       17.67478  67.72640       17.67478  ?              ?         76.59963 11.53712  ?        ?         ?              ?        
1 1 1 9  21 0  o 71.11379 3.516984  50.98867       4.976081  50.98867       4.976081  50.98867       4.976081  71.11379 3.516984  71.11379 3.516984  0.000000       0.000000 
1 1 1 9  21 1  o 82.57213 1.905394  68.82501       2.197231  56.35250       4.394461  81.29753       4.394461  75.01963 2.928874  90.12463 2.437991  -15.10500      3.810788 
1 1 1 9  21 2  o 94.13968 1.725870  88.79396       2.294167  94.48091       4.588334  83.10702       4.588334  97.16016 2.361222  91.11919 2.517765  6.040962       3.451741 
1 1 1 9  21 3  o 219.8485 1.600484  483.7138       4.976081  485.5556       9.952163  481.8721       9.952163  220.2674 2.259109  219.4296 2.267734  0.8377380      3.200968 
1 1 1 9  21 4  o 172.0171 1.534350  296.1414       3.732061  301.9253       7.464121  290.3575       7.464121  173.6983 2.148588  170.3359 2.191001  3.362396       3.068699 
1 1 1 9  21 5  o 139.1584 1.543934  193.8410       3.037348  199.8833       6.074697  187.7986       6.074697  141.3294 2.149127  136.9873 2.217247  4.342072       3.087868 
1 1 1 9  21 6  o 48.83984 2.971313  24.29879       2.003357  30.34117       4.006714  18.25640       4.006714  55.02576 3.640763  42.65393 4.696771  12.37183       5.942626 
1 1 1 9  21 7  o 252.1274 1.835486  636.4375       6.543223  621.1377       13.08645  651.7374       13.08645  249.0932 2.626817  255.1615 2.564346  -6.068298      3.670972 
1 1 1 9  21 8  o 241.8976 1.781262  585.8689       6.090852  606.1771       12.18170  565.5607       12.18170  246.0953 2.474998  237.6999 2.562413  8.395386       3.562524 
1 1 1 9  21 9  o 114.3151 1.591787  130.9291       2.568821  139.9119       5.137642  121.9463       5.137642  118.2440 2.172474  110.3861 2.327123  7.857925       3.183575 
1 1 1 9  21 10 o 122.7266 2.103795  150.8334       3.651280  152.1259       7.302560  149.5409       7.302560  123.2532 2.962423  122.2000 2.987954  1.053146       4.207591 
1 1 1 9  21 11 o 67.17891 3.537292  45.33403       3.360470  44.84935       6.720941  45.81872       6.720941  66.81817 5.029276  67.53965 4.975552  -0.7214813     7.074584 
1 1 1 9  21 12 o 141.1842 2.060466  199.9803       4.103651  183.6303       8.207302  216.3303       8.207302  135.3939 3.030898  146.9745 2.792084  -11.58061      4.120931 
1 1 1 9  21 13 o 117.0875 2.205163  137.3592       3.651280  135.8082       7.302560  138.9102       7.302560  116.4251 3.136161  117.7498 3.100881  -1.324631      4.410326 
1 1 1 9  21 14 o 187.8239 2.014364  354.2065       5.331515  319.7617       10.66303  388.6513       10.66303  178.6545 2.984261  196.9934 2.706444  -18.33890      4.028729 
1 1 1 9  21 15 o 196.4036 1.838066  386.2763       5.105330  385.0001       10.21066  387.5527       10.21066  196.0787 2.603714  196.7286 2.595114  -0.6498413     3.676132 
1 1 1 9  21 16 o 71.91232 4.243949  52.13575       4.313681  54.12296       8.627361  50.14856       8.627361  73.29400 5.885449  70.53063 6.116039  2.763367       8.487899 
1 1 1 9  21 17 o 26.51967 6.432842  3.586656       3.554343  12.86026       7.108687  -5.686950      7.108687  34.95880 9.784584  18.08054 8.353905  16.87826       12.86568 
1 1 1 9  21 18 o 105.6367 3.376690  112.8019       5.008393  97.35670       10.01679  128.2472       10.01679  98.32613 5.093654  112.9472 4.434278  -14.62109      6.753379 
1 1 1 9  21 19 o 103.5396 2.937247  108.3267       4.265213  124.3051       8.530425  92.34830       8.530425  111.2557 3.833703  95.82352 4.451112  15.43216       5.874494 
1 1 1 9  21 20 o 152.3743 2.796806  233.3427       6.026228  229.5460       12.05246  237.1393       12.05246  151.1285 3.987486  153.6202 3.922810  -2.491699      5.593611 
1 1 1 9  21 21 o 29.21920 8.265129  4.992238       5.186110  6.333194       10.37222  3.651280       10.37222  30.20519 11.82699  28.23320 11.54866  1.971989       16.53026 
1 1 1 9  21 22 o 55.61759 8.044937  34.83257       6.624004  59.06673       13.24801  10.59841       13.24801  75.66927 8.753889  35.56591 13.50013  40.10335       16.08987 
1 1 1 9  21 23 o 46.18823 12.99353  23.81410       12.50483  23.81410       12.50483  ?              ?         46.18823 12.99353  ?        ?         ?              ?        
1 1 1 9  21 24 o 49.59306 7.351475  27.38460       5.202266  41.06882       10.40453  13.70038       10.40453  62.94898 8.264259  36.23714 12.16054  26.71184       14.70295 
1 1 1 9  21 25 o 213.3132 2.244292  457.9610       6.769409  449.1397       13.53882  466.7822       13.53882  211.2455 3.204522  215.3809 3.142995  -4.135361      4.488583 
1 1 1 9  21 26 o 66.08379 10.07254  46.72346       13.31263  46.72346       13.31263  ?              ?         66.08379 10.07254  ?        ?         ?              ?        
1 1 1 9  21 27 o 76.31752 8.489006  61.61939       12.95720  61.61939       12.95720  ?              ?         76.31752 8.489006  ?        ?         ?              ?        
1 1 1 9  21 28 o 71.14786 10.19580  55.22157       14.50818  55.22157       14.50818  ?              ?         71.14786 10.19580  ?        ?         ?              ?        
1 1 1 9  21 29 o 37.06905 15.05863  12.79564       17.51322  12.79564       17.51322  ?              ?         37.06905 15.05863  ?        ?         ?              ?        
1 1 1 9  21 30 o 46.06640 15.85673  28.01469       17.70709  28.01469       17.70709  ?              ?         46.06640 15.85673  ?        ?         ?              ?        
1 1 1 9  21 31 o 24.17172 11.70440  -19.58120      17.54553  -19.58120      17.54553  ?              ?         24.17172 11.70440  ?        ?         ?              ?        
1 1 1 9  22 0  o 86.05623 3.580445  74.51196       6.139321  74.51196       6.139321  74.51196       6.139321  86.05623 3.580445  86.05623 3.580445  0.000000       0.000000 
1 1 1 9  22 1  o 248.5479 1.664337  618.3911       5.848510  601.5565       11.69702  635.2258       11.69702  245.1613 2.385577  251.9345 2.321441  -6.773209      3.328673 
1 1 1 9  22 2  o 148.1897 1.497618  219.9492       3.134285  233.2296       6.268569  206.6689       6.268569  152.6705 2.052973  143.7088 2.180996  8.961700       2.995236 
1 1 1 9  22 3  o 128.4844 1.636025  165.2123       2.972723  164.8246       5.945447  165.6001       5.945447  128.3335 2.316405  128.6353 2.310970  -0.3017883     3.272050 
1 1 1 9  22 4  o 176.1752 1.498205  310.6173       3.732061  317.5968       7.464121  303.6379       7.464121  178.1560 2.094827  174.1944 2.142469  3.961655       2.996410 
1 1 1 9  22 5  o 70.71536 2.402291  50.47168       2.374948  59.22829       4.749896  41.71507       4.749896  76.90681 3.088085  64.52391 3.680725  12.38290       4.804582 
1 1 1 9  22 6  o 195.9139 1.521950  384.0952       4.216744  382.3827       8.433488  385.8078       8.433488  195.4768 2.157158  196.3510 2.147555  -0.8741302     3.043899 
1 1 1 9  22 7  o 191.7162 1.466338  367.8907       3.974402  378.5053       7.948804  357.2761       7.948804  194.4845 2.043558  188.9478 2.103439  5.536636       2.932675 
1 1 1 9  22 8  o 133.1721 1.630208  177.5395       3.069660  173.5812       6.139321  181.4977       6.139321  131.6860 2.331046  134.6582 2.279593  -2.972275      3.260417 
1 1 1 9  22 9  o 86.63805 2.113851  75.59442       2.568821  64.49518       5.137642  86.69366       5.137642  80.23252 3.201720  93.04357 2.760880  -12.81105      4.227703 
1 1 1 9  22 10 o 33.85112 5.144168  12.10092       2.665757  3.005036       5.331515  21.19681       5.331515  21.80971 8.491695  45.89252 5.808698  -24.08281      10.28834 
1 1 1 9  22 11 o 148.4470 2.118628  220.9186       4.442930  209.0600       8.885859  232.7772       8.885859  144.4528 3.075696  152.4412 2.914519  -7.988434      4.237255 
1 1 1 9  22 12 o 73.89790 3.139796  54.84998       3.279690  56.83718       6.559380  52.86278       6.559380  75.24245 4.358829  72.55334 4.520385  2.689117       6.279591 
1 1 1 9  22 13 o 62.92290 4.091733  39.90559       3.635124  42.52287       7.270248  37.28830       7.270248  65.00266 5.592269  60.84314 5.974583  4.159519       8.183467 
1 1 1 9  22 14 o 230.6592 2.013017  533.3453       6.559380  504.7491       13.11876  561.9417       13.11876  224.4604 2.922289  236.8580 2.769330  -12.39766      4.026035 
1 1 1 9  22 15 o 66.31299 4.525096  44.46161       4.232900  40.84264       8.465800  48.08057       8.465800  63.58428 6.657149  69.04169 6.130934  -5.457405      9.050192 
1 1 1 9  22 16 o 20.15410 6.263683  -1.874109      3.473563  0.000000       6.947125  -3.748217      6.947125  21.42592 9.150770  18.88229 8.555601  2.543629       12.52737 
1 1 1 9  22 17 o 114.4059 3.035676  132.1246       4.879144  149.5086       9.758288  114.7407       9.758288  122.0034 3.999188  106.8084 4.568130  15.19500       6.071352 
1 1 1 9  22 18 o 118.6307 2.581084  141.3175       4.329836  143.5955       8.659673  139.0395       8.659673  119.5908 3.620543  117.6705 3.679627  1.920258       5.162169 
1 1 1 9  22 19 o 155.7654 2.501680  243.7149       5.509233  236.9455       11.01847  250.4843       11.01847  153.5925 3.586916  157.9384 3.488217  -4.345901      5.003361 
1 1 1 9  22 20 o 65.15105 5.325402  43.70227       4.846832  51.37642       9.693664  36.02812       9.693664  71.04056 6.822627  59.26154 8.178715  11.77902       10.65080 
1 1 1 9  22 21 o 27.84473 8.260279  -4.103652      6.268569  10.69534       12.53714  -18.90265      12.53714  35.09959 13.18301  20.58987 9.956759  14.50972       16.52056 
1 1 1 9  22 22 o 98.52408 4.233933  99.36006       5.848510  114.0944       11.69702  84.62569       11.69702  106.0016 5.517378  91.04653 6.423651  14.95509       8.467866 
1 1 1 9  22 23 o 56.61524 8.989053  33.47546       10.17835  33.47546       10.17835  ?              ?         56.61524 8.989053  ?        ?         ?              ?        
1 1 1 9  22 24 o 31.76158 12.18574  8.498112       10.88922  8.498112       10.88922  ?              ?         31.76158 12.18574  ?        ?         ?              ?        
1 1 1 9  22 25 f 61.82971 9.903274  40.84264       12.24633  40.84264       12.24633  ?              ?         61.82971 9.903274  ?        ?         ?              ?        
1 1 1 9  22 26 o 63.93988 9.778583  44.07386       12.50483  44.07386       12.50483  ?              ?         63.93988 9.778583  ?        ?         ?              ?        
1 1 1 9  22 27 o 63.25568 13.29400  47.36971       16.28536  47.36971       16.28536  ?              ?         63.25568 13.29400  ?        ?         ?              ?        
1 1 1 9  22 28 o 35.11985 14.72753  9.144357       17.44860  9.144357       17.44860  ?              ?         35.11985 14.72753  ?        ?         ?              ?        
1 1 1 9  22 29 o 39.60270 15.37384  18.15946       17.44860  18.15946       17.44860  ?              ?         39.60270 15.37384  ?        ?         ?              ?        
1 1 1 9  22 30 o 29.08014 13.66440  -9.176668      20.51826  -9.176668      20.51826  ?              ?         29.08014 13.66440  ?        ?         ?              ?        
1 1 1 9  23 0  o 11.33186 7.707346  -2.294167      5.073017  -2.294167      5.073017  -2.294167      5.073017  11.33186 7.707346  11.33186 7.707346  0.000000       0.000000 
1 1 1 9  23 1  o 158.7000 1.313361  252.4230       2.940411  232.0340       5.880823  272.8120       5.880823  152.2762 1.930973  165.1237 1.780733  -12.84752      2.626721 
1 1 1 9  23 2  o 118.3486 1.641054  140.2027       2.746538  141.5598       5.493076  138.8456       5.493076  118.9220 2.309530  117.7752 2.332016  1.146706       3.282108 
1 1 1 9  23 3  o 80.61323 1.970573  65.09296       2.245699  63.04113       4.491398  67.14478       4.491398  79.34059 2.830454  81.88586 2.742475  -2.545273      3.941147 
1 1 1 9  23 4  f 249.0999 1.587633  621.2993       5.590013  644.4025       11.18003  598.1960       11.18003  253.7373 2.203071  244.4626 2.286654  9.274689       3.175265 
1 1 1 9  23 5  o 83.20670 2.185394  69.40664       2.568821  65.69073       5.137642  73.12254       5.137642  80.97376 3.172412  85.43964 3.006592  -4.465874      4.370788 
1 1 1 9  23 6  o 87.07021 2.000355  76.07910       2.455728  69.27738       4.911457  82.88083       4.911457  83.16432 2.952863  90.97609 2.699312  -7.811768      4.000710 
1 1 1 9  23 7  o 91.00127 1.887034  83.04239       2.423416  76.83845       4.846832  89.24634       4.846832  87.59254 2.766692  94.40998 2.566907  -6.817436      3.774069 
1 1 1 9  23 8  o 141.7233 1.686772  201.8867       3.360470  176.4570       6.720941  227.3164       6.720941  132.7516 2.531396  150.6949 2.229983  -17.94324      3.373543 
1 1 1 9  23 9  o 193.0330 1.745908  373.0930       4.766051  370.2980       9.532103  375.8880       9.532103  192.3090 2.478330  193.7570 2.459809  -1.447937      3.491816 
1 1 1 9  23 10 o 102.7257 2.725814  106.1618       3.942090  94.57786       7.884180  117.7457       7.884180  97.08737 4.060353  108.3639 3.637825  -11.27657      5.451627 
1 1 1 9  23 11 o 70.67384 3.288825  50.24549       3.279690  46.36803       6.559380  54.12296       6.559380  67.93063 4.827998  73.41706 4.467204  -5.486427      6.577650 
1 1 1 9  23 12 o 85.20918 3.392318  72.97714       4.087495  71.83006       8.174990  74.12422       8.174990  84.53609 4.835207  85.88228 4.759416  -1.346191      6.784635 
1 1 1 9  23 13 o 122.5651 2.268102  150.7203       3.925934  141.5921       7.851868  159.8485       7.851868  118.8413 3.303511  126.2889 3.108693  -7.447647      4.536205 
1 1 1 9  23 14 o 40.47135 7.717813  17.44860       4.556022  20.29207       9.112044  14.60512       9.112044  43.56478 10.55416  37.37793 11.26358  6.186855       15.43563 
1 1 1 9  23 15 o 96.12872 2.969068  93.05920       4.022871  101.7835       8.045741  84.33488       8.045741  100.6665 3.996234  91.59090 4.392216  9.075638       5.938135 
1 1 1 9  23 16 o 132.6861 2.818835  178.1049       5.234579  148.7654       10.46916  207.4444       10.46916  121.6301 4.303688  143.7420 3.641648  -22.11196      5.637671 
1 1 1 9  23 17 o 28.79081 7.444492  1.502518       4.911457  15.50986       9.822913  -12.50483      9.822913  38.36083 11.72181  19.22079 9.180473  19.14005       14.88898 
1 1 1 9  23 18 o 72.20882 5.248902  53.31516       5.347671  57.41880       10.69534  49.21151       10.69534  75.05033 7.125446  69.36731 7.709210  5.683022       10.49780 
1 1 1 9  23 19 o 38.03274 8.344578  13.61960       5.638482  25.30046       11.27696  1.938733       11.27696  48.05063 11.80389  28.01485 11.79814  20.03578       16.68916 
1 1 1 9  23 20 o 167.0627 2.630008  281.1970       6.203945  263.1183       12.40789  299.2757       12.40789  161.6519 3.837842  172.4734 3.597045  -10.82150      5.260016 
1 1 1 9  23 21 o 112.3807 4.079281  128.7480       6.462442  140.4289       12.92488  117.0672       12.92488  117.5777 5.496316  107.1837 6.029315  10.39400       8.158563 
1 1 1 9  23 22 o 80.75334 6.488520  68.59883       7.383341  74.99666       14.76668  62.20101       14.76668  84.71468 8.715539  76.79202 9.614725  7.922661       12.97704 
1 1 1 9  23 23 o 82.98081 5.548521  71.53925       6.510911  70.63451       13.02182  72.44398       13.02182  82.43566 7.898172  83.52596 7.795075  -1.090302      11.09704 
1 1 1 9  23 24 o 93.48506 8.018858  91.37894       14.99287  91.37894       14.99287  ?              ?         93.48506 8.018858  ?        ?         ?              ?        
1 1 1 9  23 25 o 83.53158 9.786706  75.35209       16.34998  75.35209       16.34998  ?              ?         83.53158 9.786706  ?        ?         ?              ?        
1 1 1 9  23 26 o 64.71029 15.00898  51.63492       19.06421  51.63492       19.06421  ?              ?         64.71029 15.00898  ?        ?         ?              ?        
1 1 1 9  23 27 o 30.37079 13.12602  3.328158       14.60512  3.328158       14.60512  ?              ?         30.37079 13.12602  ?        ?         ?              ?        
1 1 1 9  23 28 o 82.40498 10.88119  77.03231       17.93328  77.03231       17.93328  ?              ?         82.40498 10.88119  ?        ?         ?              ?        
1 1 1 9  23 29 o 39.33283 15.89737  18.48259       19.38733  18.48259       19.38733  ?              ?         39.33283 15.89737  ?        ?         ?              ?        
1 1 1 9  24 0  o 167.8031 3.044691  282.1180       10.21066  282.1180       10.21066  282.1180       10.21066  167.8031 3.044691  167.8031 3.044691  0.000000       0.000000 
1 1 1 9  24 1  o 37.82753 4.457255  15.47755       2.197231  8.271927       4.394461  22.68317       4.394461  28.13012 7.621904  47.52495 4.623320  -19.39483      8.914511 
1 1 1 9  24 2  o 180.2836 1.368752  325.2709       3.489719  323.3806       6.979438  327.1612       6.979438  179.7594 1.941328  180.8079 1.930071  -1.048508      2.737504 
1 1 1 9  24 3  o 307.0207 1.774918  943.8397       7.706463  949.4944       15.41293  938.1851       15.41293  307.9416 2.502573  306.0998 2.517631  1.841797       3.549837 
1 1 1 9  24 4  o 180.5406 1.581949  326.2887       4.039027  328.1628       8.078053  324.4146       8.078053  181.0596 2.230772  180.0215 2.243635  1.038040       3.163897 
1 1 1 9  24 5  o 223.5623 1.671261  500.4354       5.283047  511.0500       10.56609  489.8208       10.56609  225.9363 2.338291  221.1884 2.388483  4.747894       3.342522 
1 1 1 9  24 6  o 93.23878 2.195931  87.17834       2.891943  82.16996       5.783886  92.18674       5.783886  90.55299 3.193647  95.92457 3.014810  -5.371574      4.391863 
1 1 1 9  24 7  o 75.65340 2.522031  57.38649       2.698070  58.29123       5.396140  56.48175       5.396140  76.25136 3.538389  75.05545 3.594769  1.195908       5.044062 
1 1 1 9  24 8  o 55.68213 3.415332  31.21360       2.681914  28.53168       5.363828  33.89552       5.363828  53.27389 5.034200  58.09036 4.616796  -4.816475      6.830664 
1 1 1 9  24 9  o 83.50275 3.189846  70.06903       3.764373  67.11247       7.528745  73.02560       7.528745  81.73240 4.605729  85.27309 4.414491  -3.540695      6.379692 
1 1 1 9  24 10 o 109.4848 2.431457  120.2014       3.764373  122.1402       7.528745  118.2627       7.528745  110.3701 3.410680  108.5994 3.466294  1.770782       4.862914 
1 1 1 9  24 11 o 25.51005 7.206282  2.391104       4.119807  -2.423416      8.239614  7.205624       8.239614  21.72543 9.608588  29.29467 10.74230  -7.569237      14.41256 
1 1 1 9  24 12 o 40.93615 6.005278  17.57784       3.425095  21.64918       6.850189  13.50651       6.850189  46.18756 7.415621  35.68473 9.447857  10.50284       12.01056 
1 1 1 9  24 13 o 117.4720 2.898379  140.1865       4.733739  110.7986       9.467479  169.5745       9.467479  104.9635 4.509889  129.9805 3.641883  -25.01699      5.796759 
1 1 1 9  24 14 o 108.0628 2.528737  117.2933       3.861310  122.7864       7.722619  111.8003       7.722619  110.6044 3.491098  105.5212 3.659273  5.083237       5.057474 
1 1 1 9  24 15 o 83.66129 4.264034  71.42615       4.976081  84.81956       9.952163  58.03273       9.952163  91.66583 5.428501  75.65674 6.577182  16.00909       8.528068 
1 1 1 9  24 16 f 120.8460 2.702929  147.1498       4.604490  133.6110       9.208981  160.6886       9.208981  115.2443 3.995418  126.4476 3.641421  -11.20335      5.405859 
1 1 1 9  24 17 o 72.90705 5.422395  54.57533       5.557701  61.26396       11.11540  47.88670       11.11540  77.49414 7.171769  68.31996 8.134813  9.174179       10.84479 
1 1 1 9  24 18 o 87.68661 4.497374  78.30865       5.573857  75.28745       11.14771  81.32984       11.14771  85.96389 6.483952  89.40933 6.234089  -3.445442      8.994748 
1 1 1 9  24 19 o 143.0804 3.067534  206.7335       6.203945  199.2694       12.40789  214.1977       12.40789  140.4720 4.416499  145.6888 4.258356  -5.216736      6.135068 
1 1 1 9  24 20 o 77.30205 6.026458  62.94419       6.430130  47.75745       12.86026  78.13094       12.86026  67.47906 9.529075  87.12504 7.380348  -19.64597      12.05292 
1 1 1 9  24 21 f 58.54624 6.374553  35.15569       7.464121  35.15569       7.464121  ?              ?         58.54624 6.374553  ?        ?         ?              ?        
1 1 1 9  24 22 o 118.7619 3.455107  143.5793       5.783886  156.8112       11.56777  130.3475       11.56777  124.3326 4.651945  113.1911 5.109840  11.14151       6.910214 
1 1 1 9  24 23 o 65.31976 12.51656  48.69450       15.76836  48.69450       15.76836  ?              ?         65.31976 12.51656  ?        ?         ?              ?        
1 1 1 9  24 24 o 45.66114 14.13271  25.04197       14.21737  25.04197       14.21737  ?              ?         45.66114 14.13271  ?        ?         ?              ?        
1 1 1 9  24 25 o 34.58858 14.35689  8.691985       16.31767  8.691985       16.31767  ?              ?         34.58858 14.35689  ?        ?         ?              ?        
1 1 1 9  24 26 o 87.40881 10.01799  84.14100       17.51322  84.14100       17.51322  ?              ?         87.40881 10.01799  ?        ?         ?              ?        
1 1 1 9  24 27 o 86.64121 12.04605  87.79228       20.87369  87.79228       20.87369  ?              ?         86.64121 12.04605  ?        ?         ?              ?        
1 1 1 9  24 28 o 36.50846 14.70600  14.73437       16.51154  14.73437       16.51154  ?              ?         36.50846 14.70600  ?        ?         ?              ?        
1 1 1 9  25 0  o 22.02457 11.35106  7.237936       6.333194  7.237936       6.333194  7.237936       6.333194  22.02457 11.35106  22.02457 11.35106  0.000000       0.000000 
1 1 1 9  25 1  o 87.93074 2.379733  77.54931       2.956567  81.36215       5.913135  73.73647       5.913135  90.09884 3.281471  85.76265 3.447384  4.336189       4.759465 
1 1 1 9  25 2  o 184.5503 1.591031  340.9746       4.152120  346.2254       8.304239  335.7239       8.304239  185.9729 2.232648  183.1277 2.267335  2.845139       3.182063 
1 1 1 9  25 3  f 122.2254 1.524278  149.5894       2.633445  155.0340       5.266891  144.1448       5.266891  124.4527 2.116022  119.9981 2.194573  4.454567       3.048557 
1 1 1 9  25 4  o 108.1567 1.775044  117.1641       2.714226  120.4922       5.428452  113.8359       5.428452  109.6953 2.474331  106.6182 2.545744  3.077164       3.550089 
1 1 1 9  25 5  o 73.20220 2.649330  53.91293       2.730382  48.04826       5.460764  59.77759       5.460764  69.19640 3.945844  77.20800 3.536398  -8.011597      5.298660 
1 1 1 9  25 6  o 149.8948 1.724288  225.1515       3.651280  237.1716       7.302560  213.1313       7.302560  153.9043 2.372436  145.8852 2.502844  8.019043       3.448577 
1 1 1 9  25 7  o 141.7267 1.733311  201.1758       3.473563  197.0722       6.947125  205.2795       6.947125  140.2789 2.476183  143.1744 2.426106  -2.895462      3.466622 
1 1 1 9  25 8  o 123.6838 1.775660  153.3538       3.101973  144.4679       6.203945  162.2396       6.203945  120.0916 2.583005  127.2760 2.437202  -7.184349      3.551319 
1 1 1 9  25 9  o 74.58521 3.970130  56.27172       4.168275  62.45951       8.336551  50.08393       8.336551  78.73335 5.294168  70.43707 5.917730  8.296272       7.940261 
1 1 1 9  25 10 o 69.16106 4.764758  49.45385       4.507554  63.68738       9.015107  35.22031       9.015107  79.45119 5.673362  58.87093 7.656672  20.58027       9.529515 
1 1 1 9  25 11 o 33.54559 6.858668  11.74549       3.505875  8.724298       7.011751  14.76668       7.011751  29.86286 9.982853  37.22832 9.407867  -7.365458      13.71734 
1 1 1 9  25 12 o 107.3368 3.286884  116.9217       4.927613  137.9085       9.855226  95.93497       9.855226  117.1130 4.207572  97.56071 5.050817  19.55226       6.573767 
1 1 1 9  25 13 o 99.51797 2.975132  99.66703       4.184432  103.8191       8.368864  95.51491       8.368864  101.6041 4.118370  97.43185 4.294726  4.172226       5.950264 
1 1 1 9  25 14 o 98.08886 3.953944  97.45364       5.476921  103.4314       10.95384  91.47588       10.95384  101.1360 5.415403  95.04175 5.762647  6.094223       7.907888 
1 1 1 9  25 15 o 122.2323 2.721285  150.3326       4.701427  144.5325       9.402855  156.1326       9.402855  119.8598 3.922439  124.6049 3.773068  -4.745102      5.442571 
1 1 1 9  25 16 o 101.4122 3.666465  104.9824       5.186110  124.7251       10.37222  85.23962       10.37222  111.1461 4.666029  91.67828 5.656858  19.46784       7.332931 
1 1 1 9  25 17 o 108.1386 3.392822  118.3112       5.186110  122.5602       10.37222  114.0621       10.37222  110.1032 4.710226  106.1740 4.884541  3.929260       6.785644 
1 1 1 9  25 18 o 94.44109 4.645797  91.23354       6.203945  89.40790       12.40789  93.05917       12.40789  93.47453 6.637043  95.40764 6.502567  -1.933105      9.291595 
1 1 1 9  25 19 o 32.06968 10.49859  10.75997       7.754931  10.75997       7.754931  ?              ?         32.06968 10.49859  ?        ?         ?              ?        
1 1 1 9  25 20 o 23.43279 10.04744  0.4846832      8.433488  0.4846832      8.433488  ?              ?         23.43279 10.04744  ?        ?         ?              ?        
1 1 1 9  25 21 o 82.36867 4.912446  70.27907       5.703105  76.70919       11.40621  63.84894       11.40621  86.27193 6.610616  78.46541 7.268305  7.806519       9.824892 
1 1 1 9  25 22 o 58.19099 7.468498  35.38188       8.691985  35.38188       8.691985  ?              ?         58.19099 7.468498  ?        ?         ?              ?        
1 1 1 9  25 23 o 127.6377 4.536329  169.0575       8.158834  185.0520       16.31767  153.0630       16.31767  133.9033 6.093079  121.3721 6.722166  12.53120       9.072658 
1 1 1 9  25 24 o 30.40740 13.43571  0.7754931      16.05917  0.7754931      16.05917  ?              ?         30.40740 13.43571  ?        ?         ?              ?        
1 1 1 9  25 25 f 31.59196 13.89219  2.455728       16.93160  2.455728       16.93160  ?              ?         31.59196 13.89219  ?        ?         ?              ?        
1 1 1 9  25 26 o 101.5846 9.781013  114.9346       19.87201  114.9346       19.87201  ?              ?         101.5846 9.781013  ?        ?         ?              ?        
1 1 1 9  25 27 o 46.09898 16.80186  30.66429       20.13051  30.66429       20.13051  ?              ?         46.09898 16.80186  ?        ?         ?              ?        
1 1 1 9  26 0  o 66.25909 5.916889  45.14016       7.722619  45.14016       7.722619  45.14016       7.722619  66.25909 5.916889  66.25909 5.916889  0.000000       0.000000 
1 1 1 9  26 1  o 169.5200 1.462493  287.7080       3.505875  283.6043       7.011751  291.8116       7.011751  168.3096 2.082991  170.7304 2.053457  -2.420731      2.924985 
1 1 1 9  26 2  o 151.1044 1.520805  228.7220       3.247378  239.0457       6.494755  218.3983       6.494755  154.5205 2.101583  147.6883 2.198805  6.832199       3.041610 
1 1 1 9  26 3  o 180.8845 1.414745  327.5489       3.618968  324.9962       7.237936  330.1016       7.237936  180.1789 2.008542  181.5901 1.992932  -1.411209      2.829491 
1 1 1 9  26 4  o 118.1243 1.596995  139.7988       2.665757  133.4494       5.331515  146.1481       5.331515  115.4367 2.309280  120.8119 2.206536  -5.375137      3.193990 
1 1 1 9  26 5  o 62.26791 2.701239  38.96853       2.374948  36.44818       4.749896  41.48888       4.749896  60.24411 3.942207  64.29171 3.694019  -4.047600      5.402478 
1 1 1 9  26 6  o 70.57315 2.914234  50.22934       2.891943  44.07386       5.783886  56.38481       5.783886  66.21209 4.367696  74.93422 3.859309  -8.722130      5.828468 
1 1 1 9  26 7  o 78.00734 2.580566  61.13471       2.843475  64.55981       5.686950  57.70961       5.686950  80.20271 3.545360  75.81197 3.750694  4.390732       5.161132 
1 1 1 9  26 8  o 243.4242 2.202224  594.5125       7.577214  572.2170       15.15443  616.8079       15.15443  238.8446 3.172445  248.0037 3.055283  -9.159073      4.404448 
1 1 1 9  26 9  o 61.35135 4.137395  38.06379       3.586656  36.25430       7.173312  39.87327       7.173312  59.87666 5.990074  62.82604 5.708868  -2.949383      8.274790 
1 1 1 9  26 10 o 72.32237 4.777478  53.70290       4.798364  42.19975       9.596727  65.20604       9.596727  64.36968 7.454385  80.27506 5.977403  -15.90538      9.554956 
1 1 1 9  26 11 o 97.60773 3.608220  96.25809       4.976081  91.50819       9.952163  101.0080       9.952163  95.17458 5.228372  100.0409 4.974047  -4.866302      7.216441 
1 1 1 9  26 12 f 110.3299 3.346747  122.8349       5.218422  127.9887       10.43684  117.6811       10.43684  112.6655 4.631783  107.9943 4.832129  4.671257       6.693495 
1 1 1 9  26 13 o 87.61190 3.646649  77.71087       4.507554  71.60387       9.015107  83.81788       9.015107  84.12664 5.358057  91.09716 4.948072  -6.970520      7.293298 
1 1 1 9  26 14 o 118.8907 2.886479  142.5453       4.846832  150.9303       9.693664  134.1603       9.693664  122.4170 3.959279  115.3643 4.201327  7.052704       5.772957 
1 1 1 9  26 15 o 64.00346 6.247951  42.57134       5.654637  41.84431       11.30927  43.29836       11.30927  63.43551 8.913994  64.57142 8.757183  -1.135906      12.49590 
1 1 1 9  26 16 o 66.69432 5.166140  46.33572       4.766051  35.54344       9.532103  57.12799       9.532103  58.60347 8.132712  74.78517 6.372990  -16.18170      10.33228 
1 1 1 9  26 17 o 37.41982 9.903605  15.34830       7.528745  15.34830       7.528745  ?              ?         37.41982 9.903605  ?        ?         ?              ?        
1 1 1 9  26 18 o 20.54364 9.354905  -4.491398      8.498112  -4.491398      8.498112  ?              ?         20.54364 9.354905  ?        ?         ?              ?        
1 1 1 9  26 19 o 80.32181 6.212878  68.00105       7.044063  63.42887       14.08813  72.57323       14.08813  77.47565 9.091969  83.16797 8.469682  -5.692322      12.42576 
1 1 1 9  26 20 o 68.12833 6.303664  50.55246       5.703105  36.28662       11.40621  64.81830       11.40621  57.28076 10.33427  78.97590 7.221324  -21.69514      12.60733 
1 1 1 9  26 21 o 58.32338 8.282572  35.99580       9.661352  35.99580       9.661352  ?              ?         58.32338 8.282572  ?        ?         ?              ?        
1 1 1 9  26 22 o 67.98234 6.939425  48.20982       9.435166  48.20982       9.435166  ?              ?         67.98234 6.939425  ?        ?         ?              ?        
1 1 1 9  26 23 o 68.41936 6.871487  49.01763       9.402855  49.01763       9.402855  ?              ?         68.41936 6.871487  ?        ?         ?              ?        
1 1 1 9  26 24 o 33.84959 14.11798  8.788922       15.89761  8.788922       15.89761  ?              ?         33.84959 14.11798  ?        ?         ?              ?        
1 1 1 9  26 25 o 51.18394 15.67127  35.47881       17.54553  35.47881       17.54553  ?              ?         51.18394 15.67127  ?        ?         ?              ?        
1 1 1 9  26 26 f 26.50561 12.52270  -10.79228      17.67478  -10.79228      17.67478  ?              ?         26.50561 12.52270  ?        ?         ?              ?        
1 1 1 9  27 0  o 90.23840 4.936714  82.46076       8.853546  82.46076       8.853546  82.46076       8.853546  90.23840 4.936714  90.23840 4.936714  0.000000       0.000000 
1 1 1 9  27 1  o 80.95690 2.556016  65.83614       2.924255  68.72808       5.848510  62.94419       5.848510  82.74300 3.534142  79.17081 3.693603  3.572189       5.112031 
1 1 1 9  27 2  o 50.77737 3.637636  26.59295       2.520353  18.64415       5.040706  34.54176       5.040706  42.95025 5.868075  58.60448 4.300615  -15.65422      7.275273 
1 1 1 9  27 3  f 112.2587 1.834430  126.4054       2.908099  118.5858       5.816198  134.2249       5.816198  108.7759 2.673477  115.7416 2.512580  -6.965652      3.668861 
1 1 1 9  27 4  o 110.8969 1.927564  123.3196       3.021192  118.3596       6.042384  128.2795       6.042384  108.6606 2.780392  113.1332 2.670474  -4.472557      3.855128 
1 1 1 9  27 5  o 85.44579 2.326431  73.26794       2.811163  72.70248       5.622325  73.83340       5.622325  85.11489 3.302786  85.77667 3.277304  -0.6617813     4.652862 
1 1 1 9  27 6  o 63.56429 3.427092  40.82648       3.069660  44.78473       6.139321  36.86823       6.139321  66.67787 4.603717  60.45072 5.077955  6.227154       6.854184 
1 1 1 9  27 7  o 136.4137 1.734490  186.5707       3.344314  179.4620       6.688628  193.6794       6.688628  133.8082 2.499335  139.0193 2.405648  -5.211121      3.468979 
1 1 1 9  27 8  o 129.7832 2.783266  169.5099       5.105330  162.7243       10.21066  176.2954       10.21066  127.1690 4.014602  132.3974 3.856065  -5.228378      5.566531 
1 1 1 9  27 9  o 30.77237 8.285608  7.157156       5.073017  10.11372       10.14603  4.200588       10.14603  33.17407 11.94422  28.37068 11.48655  4.803389       16.57122 
1 1 1 9  27 10 o 51.07465 5.666238  27.65925       3.877466  35.12337       7.754931  20.19513       7.754931  58.74050 6.601009  43.40881 9.211497  15.33169       11.33248 
1 1 1 9  27 11 o 67.80113 5.480971  47.32124       5.234579  52.05498       10.46916  42.58750       10.46916  71.29203 7.342445  64.31023 8.139574  6.981796       10.96194 
1 1 1 9  27 12 o 63.80991 5.413899  45.01091       4.249056  66.78934       8.498112  23.23248       8.498112  81.18667 5.233687  46.43315 9.478909  34.75352       10.82780 
1 1 1 9  27 13 f 56.14379 7.366734  32.40915       8.271927  32.40915       8.271927  ?              ?         56.14379 7.366734  ?        ?         ?              ?        
1 1 1 9  27 14 o 97.54582 4.357016  97.09821       6.010072  98.45531       12.02014  95.74109       12.02014  98.24146 6.117653  96.85020 6.205534  1.391258       8.714031 
1 1 1 9  27 15 o 23.37410 9.866430  1.292489       7.916492  1.292489       7.916492  ?              ?         23.37410 9.866430  ?        ?         ?              ?        
1 1 1 9  27 16 o 25.98256 10.90018  2.261855       9.564416  2.261855       9.564416  ?              ?         25.98256 10.90018  ?        ?         ?              ?        
1 1 1 9  27 17 f 32.56455 11.59184  10.56609       9.532103  10.56609       9.532103  ?              ?         32.56455 11.59184  ?        ?         ?              ?        
1 1 1 9  27 18 o 30.71207 11.32922  8.885859       9.176668  8.885859       9.176668  ?              ?         30.71207 11.32922  ?        ?         ?              ?        
1 1 1 9  27 19 o 67.50846 6.605225  47.24046       8.918171  47.24046       8.918171  ?              ?         67.50846 6.605225  ?        ?         ?              ?        
1 1 1 9  27 20 o 128.3688 4.632184  171.0609       8.401175  179.4297       16.80235  162.6920       16.80235  131.6285 6.382491  125.1091 6.715080  6.519394       9.264367 
1 1 1 9  27 21 f 86.70554 5.645891  77.48469       9.790600  77.48469       9.790600  ?              ?         86.70554 5.645891  ?        ?         ?              ?        
1 1 1 9  27 22 o 186.7058 3.421138  356.9045       9.031263  348.4872       18.06253  365.3219       18.06253  184.4517 4.896276  188.9600 4.779458  -4.508347      6.842276 
1 1 1 9  27 23 o 57.14330 9.273533  35.96350       10.59841  35.96350       10.59841  ?              ?         57.14330 9.273533  ?        ?         ?              ?        
1 1 1 9  27 24 o 114.9390 4.146592  135.0650       9.532103  135.0650       9.532103  ?              ?         114.9390 4.146592  ?        ?         ?              ?        
1 1 1 9  27 25 o 30.12164 13.16704  4.685271       15.02518  4.685271       15.02518  ?              ?         30.12164 13.16704  ?        ?         ?              ?        
1 1 1 9  28 0  o 12.89343 9.114530  -8.756610      8.821234  -8.756610      8.821234  -8.756610      8.821234  12.89343 9.114530  12.89343 9.114530  0.000000       0.000000 
1 1 1 9  28 1  o 95.41010 2.216397  91.41125       2.988880  94.96559       5.977760  87.85690       5.977760  97.27276 3.072679  93.54742 3.195042  3.725334       4.432793 
1 1 1 9  28 2  o 74.19202 3.005450  55.46392       3.150441  52.70123       6.300881  58.22661       6.300881  72.33017 4.355639  76.05387 4.142381  -3.723701      6.010899 
1 1 1 9  28 3  o 167.9402 1.612536  282.6511       3.828998  275.8817       7.657995  289.4205       7.657995  165.9248 2.307671  169.9556 2.252940  -4.030838      3.225071 
1 1 1 9  28 4  o 54.65057 3.413856  30.17961       2.633445  32.31221       5.266891  28.04700       5.266891  56.60170 4.652591  52.69944 4.997103  3.902256       6.827711 
1 1 1 9  28 5  o 172.1809 1.473267  297.0300       3.586656  290.0021       7.173312  304.0579       7.173312  170.1400 2.108061  174.2217 2.058673  -4.081711      2.946533 
1 1 1 9  28 6  o 105.6043 2.079589  112.0265       3.101973  118.4243       6.203945  105.6286       6.203945  108.6334 2.855449  102.5751 3.024098  6.058296       4.159177 
1 1 1 9  28 7  o 137.6072 2.266500  190.2381       4.410617  191.9022       8.821234  188.5741       8.821234  138.2119 3.191200  137.0026 3.219368  1.209290       4.533000 
1 1 1 9  28 8  o 38.74594 6.539284  16.22073       3.538188  15.31599       7.076375  17.12547       7.076375  37.62837 9.416429  39.86352 9.076333  -2.235153      13.07857 
1 1 1 9  28 9  o 76.21230 3.647164  59.21214       3.893622  49.95468       7.787243  68.46958       7.787243  70.13884 5.551306  82.28576 4.731830  -12.14692      7.294328 
1 1 1 9  28 10 o 57.15155 7.069345  35.04259       5.541545  29.82417       11.08309  40.26102       11.08309  52.12788 10.97564  62.17522 8.912787  -10.04734      14.13869 
1 1 1 9  28 11 o 39.46195 10.07600  17.02854       7.981117  17.02854       7.981117  ?              ?         39.46195 10.07600  ?        ?         ?              ?        
1 1 1 9  28 12 o 74.35231 5.751235  58.00043       5.945447  69.76207       11.89089  46.23878       11.89089  82.26171 7.227479  66.44290 8.948205  15.81881       11.50247 
1 1 1 9  28 13 o 52.21795 6.238716  28.98405       4.507554  27.72388       9.015107  30.24423       9.015107  50.61964 9.248345  53.81625 8.375823  -3.196602      12.47743 
1 1 1 9  28 14 o 81.09188 5.826674  69.51973       6.527067  85.95049       13.05413  53.08897       13.05413  91.22283 7.155081  70.96093 9.198114  20.26190       11.65335 
1 1 1 9  28 15 f 59.13522 7.076039  36.18968       8.368864  36.18968       8.368864  ?              ?         59.13522 7.076039  ?        ?         ?              ?        
1 1 1 9  28 16 o 25.83527 10.49153  3.877466       8.498112  3.877466       8.498112  ?              ?         25.83527 10.49153  ?        ?         ?              ?        
1 1 1 9  28 17 o 31.96408 11.22895  10.59841       8.918171  10.59841       8.918171  ?              ?         31.96408 11.22895  ?        ?         ?              ?        
1 1 1 9  28 18 o 65.77895 7.687659  45.49560       10.11372  45.49560       10.11372  ?              ?         65.77895 7.687659  ?        ?         ?              ?        
1 1 1 9  28 19 o 75.53940 6.095482  59.06673       9.208981  59.06673       9.208981  ?              ?         75.53940 6.095482  ?        ?         ?              ?        
1 1 1 9  28 20 o 24.47019 10.68907  0.2261855      9.887537  0.2261855      9.887537  ?              ?         24.47019 10.68907  ?        ?         ?              ?        
1 1 1 9  28 21 o 25.75086 11.22504  1.033991       10.85690  1.033991       10.85690  ?              ?         25.75086 11.22504  ?        ?         ?              ?        
1 1 1 9  28 22 o 90.87894 6.399942  86.69366       11.63240  86.69366       11.63240  ?              ?         90.87894 6.399942  ?        ?         ?              ?        
1 1 1 9  28 23 o 62.51427 8.967823  43.29836       11.21234  43.29836       11.21234  ?              ?         62.51427 8.967823  ?        ?         ?              ?        
1 1 1 9  28 24 o 27.37892 11.94374  3.618968       12.31095  3.618968       12.31095  ?              ?         27.37892 11.94374  ?        ?         ?              ?        
1 1 1 9  29 0  o 34.45173 13.81780  16.99622       9.208981  16.99622       9.208981  16.99622       9.208981  34.45173 13.81780  34.45173 13.81780  0.000000       0.000000 
1 1 1 9  29 1  o 21.63601 6.362949  1.454050       3.215065  1.163240       6.430130  1.744860       6.430130  21.38371 8.952573  21.88832 9.044331  -0.5046101     12.72590 
1 1 1 9  29 2  o 57.35448 4.093340  33.70164       3.279690  39.64709       6.559380  27.75619       6.559380  62.53755 5.244353  52.17141 6.286374  10.36614       8.186680 
1 1 1 9  29 3  o 67.69087 3.223495  46.30340       3.085816  46.14184       6.171633  46.46496       6.171633  67.57153 4.566741  67.81020 4.550667  -0.2386703     6.446991 
1 1 1 9  29 4  o 19.10107 5.996537  -2.601133      3.312002  0.5816199      6.624004  -5.783886      6.624004  21.16916 8.984783  17.03299 7.944022  4.136171       11.99307 
1 1 1 9  29 5  o 59.79802 4.130252  36.41587       3.489719  34.67101       6.979438  38.16072       6.979438  58.33906 5.981789  61.25698 5.696852  -2.917919      8.260504 
1 1 1 9  29 6  o 105.5662 2.351887  112.2042       3.505875  119.2967       7.011751  105.1116       7.011751  108.9255 3.218600  102.2069 3.430174  6.718559       4.703773 
1 1 1 9  29 7  o 53.68093 5.131550  29.64646       3.893622  30.72892       7.787243  28.56400       7.787243  54.68917 7.119549  52.67270 7.392107  2.016468       10.26310 
1 1 1 9  29 8  o 33.22256 7.274895  11.69702       3.828998  14.41125       7.657995  8.982796       7.657995  36.31903 10.15244  30.12610 10.42230  6.192928       14.54979 
1 1 1 9  29 9  o 70.99854 4.765936  52.70123       4.652959  66.46622       9.305918  38.93621       9.305918  80.69240 5.766292  61.30467 7.589893  19.38773       9.531873 
1 1 1 9  29 10 o 76.81421 4.497522  60.79543       4.846832  52.18422       9.693664  69.40664       9.693664  71.20899 6.806489  82.41943 5.880691  -11.21043      8.995044 
1 1 1 9  29 11 o 55.13608 7.940908  31.63366       8.756610  31.63366       8.756610  ?              ?         55.13608 7.940908  ?        ?         ?              ?        
1 1 1 9  29 12 o 28.10978 11.29070  5.169954       9.693664  5.169954       9.693664  ?              ?         28.10978 11.29070  ?        ?         ?              ?        
1 1 1 9  29 13 o 93.13977 4.407129  89.97337       5.719262  107.2442       11.43852  72.70248       11.43852  102.4113 5.584603  83.86829 6.819338  18.54296       8.814259 
1 1 1 9  29 14 o 49.34858 9.842890  26.98070       9.370542  26.98070       9.370542  ?              ?         49.34858 9.842890  ?        ?         ?              ?        
1 1 1 9  29 15 o 25.53737 10.95936  1.324801       10.04910  1.324801       10.04910  ?              ?         25.53737 10.95936  ?        ?         ?              ?        
1 1 1 9  29 16 o 46.75983 10.81433  24.91272       9.919850  24.91272       9.919850  ?              ?         46.75983 10.81433  ?        ?         ?              ?        
1 1 1 9  29 17 o 72.53307 7.640025  55.54469       11.08309  55.54469       11.08309  ?              ?         72.53307 7.640025  ?        ?         ?              ?        
1 1 1 9  29 18 o 42.21909 12.06186  21.13219       10.69534  21.13219       10.69534  ?              ?         42.21909 12.06186  ?        ?         ?              ?        
1 1 1 9  29 19 f 25.95894 11.48644  -0.3231221     11.79396  -0.3231221     11.79396  ?              ?         25.95894 11.48644  ?        ?         ?              ?        
1 1 1 9  29 20 o 50.21751 11.80090  30.30886       11.66471  30.30886       11.66471  ?              ?         50.21751 11.80090  ?        ?         ?              ?        
1 1 1 9  29 21 o 87.22991 7.186262  81.36215       12.53714  81.36215       12.53714  ?              ?         87.22991 7.186262  ?        ?         ?              ?        
1 1 1 9  29 22 o 35.65383 13.63712  15.60680       13.60344  15.60680       13.60344  ?              ?         35.65383 13.63712  ?        ?         ?              ?        
1 1 1 9  29 23 o 28.04351 12.57585  1.195552       14.63743  1.195552       14.63743  ?              ?         28.04351 12.57585  ?        ?         ?              ?        
1 1 1 9  30 0  o 32.95045 13.03956  15.50986       8.239614  15.50986       8.239614  15.50986       8.239614  32.95045 13.03956  32.95045 13.03956  0.000000       0.000000 
1 1 1 9  30 1  o 52.29932 4.598098  28.27319       3.360470  33.15233       6.720941  23.39404       6.720941  56.96396 5.899292  47.63469 7.054670  9.329269       9.196197 
1 1 1 9  30 2  o 21.79280 6.003273  -1.405581      3.312002  8.627361       6.624004  -11.43852      6.624004  29.07172 9.702903  14.51388 7.071835  14.55785       12.00655 
1 1 1 9  30 3  o 22.57683 6.675618  1.567142       3.570500  1.001679       7.140999  2.132606       7.140999  22.12095 9.355717  23.03270 9.525024  -0.9117508     13.35124 
1 1 1 9  30 4  o 93.75369 2.791221  88.77781       3.699748  86.33824       7.399497  91.21737       7.399497  92.45264 4.001777  95.05475 3.892229  -2.602104      5.582443 
1 1 1 9  30 5  o 135.5857 2.155203  185.2783       4.119807  168.6051       8.239614  201.9513       8.239614  129.4371 3.182864  141.7342 2.906713  -12.29710      4.310407 
1 1 1 9  30 6  o 43.97463 6.668080  21.22912       4.152120  13.15107       8.304239  29.30718       8.304239  34.83110 10.80515  53.11815 7.816762  -18.28705      13.33616 
1 1 1 9  30 7  f 52.67843 8.004688  28.91943       8.433488  28.91943       8.433488  ?              ?         52.67843 8.004688  ?        ?         ?              ?        
1 1 1 9  30 8  o 27.01657 10.91859  4.426773       9.144357  4.426773       9.144357  ?              ?         27.01657 10.91859  ?        ?         ?              ?        
1 1 1 9  30 9  o 183.4556 2.042834  338.5835       5.299203  345.4822       10.59841  331.6849       10.59841  185.3358 2.859244  181.5754 2.918459  3.760391       4.085668 
1 1 1 9  30 10 o 120.7075 3.051275  148.1353       5.186110  132.4478       10.37222  163.8229       10.37222  114.2093 4.540881  127.2057 4.076948  -12.99636      6.102549 
1 1 1 9  30 11 o 46.96712 9.273775  24.26647       8.401175  24.26647       8.401175  ?              ?         46.96712 9.273775  ?        ?         ?              ?        
1 1 1 9  30 12 o 76.43657 4.420130  60.81158       4.717583  71.57156       9.435166  50.05162       9.435166  83.47507 5.651488  69.39808 6.797859  14.07699       8.840261 
1 1 1 9  30 13 o 45.46866 12.26149  24.20185       11.40621  24.20185       11.40621  ?              ?         45.46866 12.26149  ?        ?         ?              ?        
1 1 1 9  30 14 o 68.97640 7.471828  50.01931       10.30760  50.01931       10.30760  ?              ?         68.97640 7.471828  ?        ?         ?              ?        
1 1 1 9  30 15 o 73.12745 6.495366  55.70625       9.499791  55.70625       9.499791  ?              ?         73.12745 6.495366  ?        ?         ?              ?        
1 1 1 9  30 16 o 36.93220 12.10377  15.73605       10.30760  15.73605       10.30760  ?              ?         36.93220 12.10377  ?        ?         ?              ?        
1 1 1 9  30 17 o 26.50756 11.18821  3.360470       10.17835  3.360470       10.17835  ?              ?         26.50756 11.18821  ?        ?         ?              ?        
1 1 1 9  30 18 o 20.34388 9.742029  -12.08477      11.24465  -12.08477      11.24465  ?              ?         20.34388 9.742029  ?        ?         ?              ?        
1 1 1 9  30 19 o 54.90995 11.67779  36.51280       12.44020  36.51280       12.44020  ?              ?         54.90995 11.67779  ?        ?         ?              ?        
1 1 1 9  30 20 o 43.79191 12.80884  24.75116       11.92321  24.75116       11.92321  ?              ?         43.79191 12.80884  ?        ?         ?              ?        
1 1 1 9  30 21 o 35.10753 12.96307  15.31599       12.02014  15.31599       12.02014  ?              ?         35.10753 12.96307  ?        ?         ?              ?        
1 1 1 9  31 0  o 52.26239 8.200365  29.37180       8.078053  29.37180       8.078053  29.37180       8.078053  52.26239 8.200365  52.26239 8.200365  0.000000       0.000000 
1 1 1 9  31 1  o 60.80912 3.833816  37.75682       3.295846  38.87159       6.591691  36.64205       6.591691  61.72573 5.339500  59.89250 5.502935  1.833233       7.667631 
1 1 1 9  31 2  o 122.3636 2.345179  150.9788       4.055182  157.7482       8.110365  144.2094       8.110365  125.1297 3.240783  119.5975 3.390692  5.532204       4.690359 
1 1 1 9  31 3  o 34.17960 6.973506  12.71486       3.683592  8.530425       7.367185  16.89929       7.367185  29.24487 10.21236  39.11432 9.498781  -9.869446      13.94701 
1 1 1 9  31 4  o 46.37604 6.051721  25.09044       4.006714  44.17080       8.013429  6.010072       8.013429  65.56205 6.111332  27.19003 10.44724  38.37202       12.10344 
1 1 1 9  31 5  o 97.04038 3.696652  96.14499       5.073017  96.87202       10.14603  95.41797       10.14603  97.41499 5.207636  96.66578 5.247998  0.7492065      7.393304 
1 1 1 9  31 6  o 32.18524 11.03173  10.88922       8.562737  10.88922       8.562737  ?              ?         32.18524 11.03173  ?        ?         ?              ?        
1 1 1 9  31 7  o 137.0581 2.726607  190.2220       5.283047  196.0705       10.56609  184.3735       10.56609  139.1917 3.795518  134.9245 3.915557  4.267181       5.453214 
1 1 1 9  31 8  o 80.14872 4.675315  66.62779       5.299203  67.17709       10.59841  66.07848       10.59841  80.49140 6.583564  79.80604 6.640103  0.6853638      9.350630 
1 1 1 9  31 9  o 56.03285 5.075696  33.23312       3.925934  25.26815       7.851868  41.19807       7.851868  48.92544 8.024321  63.14025 6.217799  -14.21481      10.15139 
1 1 1 9  31 10 o 31.90848 10.82170  10.88922       8.239614  10.88922       8.239614  ?              ?         31.90848 10.82170  ?        ?         ?              ?        
1 1 1 9  31 11 f 27.68102 11.16395  5.363828       9.532103  5.363828       9.532103  ?              ?         27.68102 11.16395  ?        ?         ?              ?        
1 1 1 9  31 12 o 29.05281 11.33034  7.270248       9.499791  7.270248       9.499791  ?              ?         29.05281 11.33034  ?        ?         ?              ?        
1 1 1 9  31 13 o 62.30994 8.582372  41.71507       10.69534  41.71507       10.69534  ?              ?         62.30994 8.582372  ?        ?         ?              ?        
1 1 1 9  31 14 o 34.64400 11.58020  13.63575       9.435166  13.63575       9.435166  ?              ?         34.64400 11.58020  ?        ?         ?              ?        
1 1 1 9  31 15 o 27.97783 11.80034  4.329836       11.30927  4.329836       11.30927  ?              ?         27.97783 11.80034  ?        ?         ?              ?        
1 1 1 9  31 16 o 48.17059 12.86614  28.98405       12.63408  28.98405       12.63408  ?              ?         48.17059 12.86614  ?        ?         ?              ?        
1 1 1 9  31 17 o 28.39223 12.36554  3.166597       13.15107  3.166597       13.15107  ?              ?         28.39223 12.36554  ?        ?         ?              ?        
1 1 1 9  31 18 o 56.39209 11.73359  39.29165       12.79564  39.29165       12.79564  ?              ?         56.39209 11.73359  ?        ?         ?              ?        
1 1 1 9  31 19 o 43.38107 14.43952  26.26983       14.66974  26.26983       14.66974  ?              ?         43.38107 14.43952  ?        ?         ?              ?        
1 1 1 9  32 0  o 28.14101 14.16208  12.73101       9.725976  12.73101       9.725976  12.73101       9.725976  28.14101 14.16208  28.14101 14.16208  0.000000       0.000000 
1 1 1 9  32 1  o 76.55332 3.546730  60.76312       3.748217  45.91566       7.496434  75.61058       7.496434  66.85586 5.606415  86.25079 4.345719  -19.39493      7.093460 
1 1 1 9  32 2  o 51.95684 5.239819  28.30550       3.845154  29.88880       7.690307  26.72220       7.690307  53.48051 7.189823  50.43317 7.624256  3.047340       10.47964 
1 1 1 9  32 3  o 97.21541 3.032314  96.27423       4.152120  106.0810       8.304239  86.46749       8.304239  102.2592 4.060386  92.17159 4.504772  10.08765       6.064628 
1 1 1 9  32 4  o 39.45758 9.480567  17.41628       7.399497  17.41628       7.399497  ?              ?         39.45758 9.480567  ?        ?         ?              ?        
1 1 1 9  32 5  o 51.91791 9.847968  30.05036       9.855226  30.05036       9.855226  ?              ?         51.91791 9.847968  ?        ?         ?              ?        
1 1 1 9  32 6  o 41.61975 10.84044  19.90433       9.112044  19.90433       9.112044  ?              ?         41.61975 10.84044  ?        ?         ?              ?        
1 1 1 9  32 7  o 101.7378 3.157779  105.5479       4.539866  100.8464       9.079732  110.2493       9.079732  99.42725 4.566018  104.0484 4.363226  -4.621132      6.315557 
1 1 1 9  32 8  o 81.97356 4.175933  69.61667       4.830676  64.52749       9.661352  74.70584       9.661352  78.86940 6.124906  85.07771 5.677957  -6.208313      8.351866 
1 1 1 9  32 9  o 91.32155 4.029282  86.14436       5.202266  88.43853       10.40453  83.85020       10.40453  92.57764 5.619355  90.06544 5.776096  2.512199       8.058563 
1 1 1 9  32 10 o 61.99214 8.574247  41.32732       10.63072  41.32732       10.63072  ?              ?         61.99214 8.574247  ?        ?         ?              ?        
1 1 1 9  32 11 o 31.33441 11.70415  10.01679       9.855226  10.01679       9.855226  ?              ?         31.33441 11.70415  ?        ?         ?              ?        
1 1 1 9  32 12 o 80.95612 6.525816  68.85733       10.56609  68.85733       10.56609  ?              ?         80.95612 6.525816  ?        ?         ?              ?        
1 1 1 9  32 13 o 32.20065 12.28575  10.75997       11.01847  10.75997       11.01847  ?              ?         32.20065 12.28575  ?        ?         ?              ?        
1 1 1 9  32 14 o 42.47377 12.77524  22.78011       11.72933  22.78011       11.72933  ?              ?         42.47377 12.77524  ?        ?         ?              ?        
1 1 1 9  32 15 o 29.25424 12.24352  6.268569       12.02014  6.268569       12.02014  ?              ?         29.25424 12.24352  ?        ?         ?              ?        
1 1 1 9  32 16 o 20.46173 9.791623  -10.50147      11.30927  -10.50147      11.30927  ?              ?         20.46173 9.791623  ?        ?         ?              ?        
1 1 1 9  32 17 o 72.65917 9.427839  59.93916       13.70038  59.93916       13.70038  ?              ?         72.65917 9.427839  ?        ?         ?              ?        
1 1 1 9  33 0  o 25.85150 14.26793  10.75997       10.56609  10.75997       10.56609  10.75997       10.56609  25.85150 14.26793  25.85150 14.26793  0.000000       0.000000 
1 1 1 9  33 1  o 26.75176 10.81753  4.943769       8.982796  4.943769       8.982796  ?              ?         26.75176 10.81753  ?        ?         ?              ?        
1 1 1 9  33 2  o 19.60251 9.026113  -4.846832      8.207302  -4.846832      8.207302  ?              ?         19.60251 9.026113  ?        ?         ?              ?        
1 1 1 9  33 3  o 23.59596 10.41777  -0.7754931     9.629039  -0.7754931     9.629039  ?              ?         23.59596 10.41777  ?        ?         ?              ?        
1 1 1 9  33 4  o 45.35490 10.96880  23.91104       9.855226  23.91104       9.855226  ?              ?         45.35490 10.96880  ?        ?         ?              ?        
1 1 1 9  33 5  o 31.96881 11.78058  10.59841       9.919850  10.59841       9.919850  ?              ?         31.96881 11.78058  ?        ?         ?              ?        
1 1 1 9  33 6  o 78.92307 4.574152  65.22221       5.105330  65.59380       10.21066  64.85061       10.21066  79.15849 6.449504  78.68766 6.488095  0.4708252      9.148305 
1 1 1 9  33 7  o 30.22775 11.14867  9.435166       8.885859  9.435166       8.885859  ?              ?         30.22775 11.14867  ?        ?         ?              ?        
1 1 1 9  33 8  o 51.18022 10.61526  30.47042       10.50147  30.47042       10.50147  ?              ?         51.18022 10.61526  ?        ?         ?              ?        
1 1 1 9  33 9  o 37.38545 12.60560  16.80235       11.18003  16.80235       11.18003  ?              ?         37.38545 12.60560  ?        ?         ?              ?        
1 1 1 9  33 10 o 33.43847 12.59988  12.37558       11.47084  12.37558       11.47084  ?              ?         33.43847 12.59988  ?        ?         ?              ?        
1 1 1 9  33 11 o 64.25361 8.549055  45.33403       10.98615  45.33403       10.98615  ?              ?         64.25361 8.549055  ?        ?         ?              ?        
1 1 1 9  33 12 o 46.61551 11.88416  27.01301       11.11540  27.01301       11.11540  ?              ?         46.61551 11.88416  ?        ?         ?              ?        
1 1 1 9  33 13 o 27.89666 12.00497  4.814519       12.11708  4.814519       12.11708  ?              ?         27.89666 12.00497  ?        ?         ?              ?        
1 1 1 9  33 14 o 29.37978 11.98762  7.819556       11.14771  7.819556       11.14771  ?              ?         29.37978 11.98762  ?        ?         ?              ?        
1 1 1 9  34 0  o 45.81717 15.83632  30.05036       13.05413  30.05036       13.05413  30.05036       13.05413  45.81717 15.83632  45.81717 15.83632  0.000000       0.000000 
1 1 1 9  34 1  o 115.2153 3.117469  136.3899       5.056861  150.8980       10.11372  121.8817       10.11372  121.5114 4.161634  108.9192 4.642764  12.59222       6.234938 
1 1 1 9  34 2  o 44.40044 10.75892  23.39404       9.467479  23.39404       9.467479  ?              ?         44.40044 10.75892  ?        ?         ?              ?        
1 1 1 9  34 3  o 39.87916 12.50528  19.74276       11.08309  19.74276       11.08309  ?              ?         39.87916 12.50528  ?        ?         ?              ?        
1 1 1 9  34 4  o 56.82481 9.353943  36.06043       10.63072  36.06043       10.63072  ?              ?         56.82481 9.353943  ?        ?         ?              ?        
1 1 1 9  34 5  o 38.87706 11.80557  18.51490       9.984474  18.51490       9.984474  ?              ?         38.87706 11.80557  ?        ?         ?              ?        
1 1 1 9  34 6  o 105.7528 3.977824  117.1641       5.896979  134.2896       11.79396  100.0386       11.79396  113.8497 5.179617  97.65581 6.038534  16.19389       7.955647 
1 1 1 9  34 7  o 56.58437 9.022509  35.64037       10.21066  35.64037       10.21066  ?              ?         56.58437 9.022509  ?        ?         ?              ?        
1 1 1 9  34 8  o 43.07107 13.03222  24.33110       12.18170  24.33110       12.18170  ?              ?         43.07107 13.03222  ?        ?         ?              ?        
1 1 1 9  34 9  o 32.03612 12.40337  11.72933       11.34159  11.72933       11.34159  ?              ?         32.03612 12.40337  ?        ?         ?              ?        
1 1 1 9  34 10 o 42.53379 11.73965  22.87705       10.30760  22.87705       10.30760  ?              ?         42.53379 11.73965  ?        ?         ?              ?        
1 1 1 9  35 0  o 26.50770 16.10544  11.79396       15.57449  11.79396       15.57449  11.79396       15.57449  26.50770 16.10544  26.50770 16.10544  0.000000       0.000000 
1 1 1 9  35 1  o 30.54988 11.25131  10.63072       9.047421  10.63072       9.047421  ?              ?         30.54988 11.25131  ?        ?         ?              ?        
1 1 1 9  35 2  o 47.87759 10.63893  27.82081       9.919850  27.82081       9.919850  ?              ?         47.87759 10.63893  ?        ?         ?              ?        
1 1 1 9  35 3  o 69.58975 7.591703  52.86278       10.56609  52.86278       10.56609  ?              ?         69.58975 7.591703  ?        ?         ?              ?        
1 1 1 9  35 4  o 32.01553 12.59185  11.14771       11.79396  11.14771       11.79396  ?              ?         32.01553 12.59185  ?        ?         ?              ?        
1 1 1 10 0  0  o 82.30030 2.675985  67.95258       4.394461  67.95258       4.394461  67.95258       4.394461  82.30030 2.675985  82.30030 2.675985  0.000000       0.000000 
1 1 1 10 0  1  o 182.4349 2.259011  333.0097       8.239614  333.0097       8.239614  333.0097       8.239614  182.4349 2.259011  182.4349 2.259011  0.000000       0.000000 
1 1 1 10 0  2  o 48.94973 2.623322  24.16954       2.552665  24.16954       2.552665  24.16954       2.552665  48.94973 2.623322  48.94973 2.623322  0.000000       0.000000 
1 1 1 10 0  3  o 982.5626 9.548730  9671.627       187.6047  9671.627       187.6047  9671.627       187.6047  982.5626 9.548730  982.5626 9.548730  0.000000       0.000000 
1 1 1 10 0  4  o 421.7594 4.344987  1779.886       36.64205  1779.886       36.64205  1779.886       36.64205  421.7594 4.344987  421.7594 4.344987  0.000000       0.000000 
1 1 1 10 0  5  o 376.6619 3.917069  1419.508       29.50105  1419.508       29.50105  1419.508       29.50105  376.6619 3.917069  376.6619 3.917069  0.000000       0.000000 
1 1 1 10 0  6  o 52.56086 2.533065  27.82081       2.649601  27.82081       2.649601  27.82081       2.649601  52.56086 2.533065  52.56086 2.533065  0.000000       0.000000 
1 1 1 10 0  7  o 357.9333 3.810549  1281.826       27.27151  1281.826       27.27151  1281.826       27.27151  357.9333 3.810549  357.9333 3.810549  0.000000       0.000000 
1 1 1 10 0  8  o 60.03519 2.839241  36.28662       3.392782  36.28662       3.392782  36.28662       3.392782  60.03519 2.839241  60.03519 2.839241  0.000000       0.000000 
1 1 1 10 0  9  o 386.7785 3.948279  1496.669       30.53504  1496.669       30.53504  1496.669       30.53504  386.7785 3.948279  386.7785 3.948279  0.000000       0.000000 
1 1 1 10 0  10 o 116.5470 2.094720  135.9698       4.879144  135.9698       4.879144  135.9698       4.879144  116.5470 2.094720  116.5470 2.094720  0.000000       0.000000 
1 1 1 10 0  11 o 163.5656 2.470623  267.7390       8.078053  267.7390       8.078053  267.7390       8.078053  163.5656 2.470623  163.5656 2.470623  0.000000       0.000000 
1 1 1 10 0  12 o 53.20865 4.242980  28.85481       4.459085  28.85481       4.459085  28.85481       4.459085  53.20865 4.242980  53.20865 4.242980  0.000000       0.000000 
1 1 1 10 0  13 o 697.6603 6.823681  4872.197       95.19180  4872.197       95.19180  4872.197       95.19180  697.6603 6.823681  697.6603 6.823681  0.000000       0.000000 
1 1 1 10 0  14 f 78.79890 2.568864  62.29795       4.039027  62.29795       4.039027  62.29795       4.039027  78.79890 2.568864  78.79890 2.568864  0.000000       0.000000 
1 1 1 10 0  15 o 377.0691 3.908548  1422.674       29.46874  1422.674       29.46874  1422.674       29.46874  377.0691 3.908548  377.0691 3.908548  0.000000       0.000000 
1 1 1 10 0  16 o 110.6000 2.500760  122.5279       5.525389  122.5279       5.525389  122.5279       5.525389  110.6000 2.500760  110.6000 2.500760  0.000000       0.000000 
1 1 1 10 0  17 o 12.72110 7.728910  1.583298       3.586656  1.583298       3.586656  1.583298       3.586656  12.72110 7.728910  12.72110 7.728910  0.000000       0.000000 
1 1 1 10 0  18 o 365.7738 4.436097  1339.341       32.44146  1339.341       32.44146  1339.341       32.44146  365.7738 4.436097  365.7738 4.436097  0.000000       0.000000 
1 1 1 10 0  19 o 207.6475 2.864462  431.5619       11.89089  431.5619       11.89089  431.5619       11.89089  207.6475 2.864462  207.6475 2.864462  0.000000       0.000000 
1 1 1 10 0  20 o 233.6506 3.078213  546.4641       14.37893  546.4641       14.37893  546.4641       14.37893  233.6506 3.078213  233.6506 3.078213  0.000000       0.000000 
1 1 1 10 0  21 o 22.51656 10.19443  7.399497       4.911457  7.399497       4.911457  7.399497       4.911457  22.51656 10.19443  22.51656 10.19443  0.000000       0.000000 
1 1 1 10 0  22 o 386.2244 4.682418  1494.246       36.15736  1494.246       36.15736  1494.246       36.15736  386.2244 4.682418  386.2244 4.682418  0.000000       0.000000 
1 1 1 10 0  23 o 198.6064 3.573732  395.1783       14.18506  395.1783       14.18506  395.1783       14.18506  198.6064 3.573732  198.6064 3.573732  0.000000       0.000000 
1 1 1 10 0  24 o 101.6537 4.131143  103.9807       8.368864  103.9807       8.368864  103.9807       8.368864  101.6537 4.131143  101.6537 4.131143  0.000000       0.000000 
1 1 1 10 0  25 o 102.4366 4.497866  105.6933       9.176668  105.6933       9.176668  105.6933       9.176668  102.4366 4.497866  102.4366 4.497866  0.000000       0.000000 
1 1 1 10 0  26 o 98.89861 3.884657  98.39069       7.657995  98.39069       7.657995  98.39069       7.657995  98.89861 3.884657  98.89861 3.884657  0.000000       0.000000 
1 1 1 10 0  27 o 237.7852 3.507626  566.4655       16.67310  566.4655       16.67310  566.4655       16.67310  237.7852 3.507626  237.7852 3.507626  0.000000       0.000000 
1 1 1 10 0  28 o 301.0450 4.026621  908.2640       24.23416  908.2640       24.23416  908.2640       24.23416  301.0450 4.026621  301.0450 4.026621  0.000000       0.000000 
1 1 1 10 0  29 o 29.95410 14.69746  13.57113       10.37222  13.57113       10.37222  13.57113       10.37222  29.95410 14.69746  29.95410 14.69746  0.000000       0.000000 
1 1 1 10 0  30 o 140.7982 4.438920  199.3664       12.47251  199.3664       12.47251  199.3664       12.47251  140.7982 4.438920  140.7982 4.438920  0.000000       0.000000 
1 1 1 10 0  31 o 70.65823 8.748774  52.76585       12.05246  52.76585       12.05246  52.76585       12.05246  70.65823 8.748774  70.65823 8.748774  0.000000       0.000000 
1 1 1 10 0  32 o 16.55158 11.68596  -13.57113      14.37893  -13.57113      14.37893  -13.57113      14.37893  16.55158 11.68596  16.55158 11.68596  0.000000       0.000000 
1 1 1 10 0  33 o 109.3123 7.202484  122.5279       15.60680  122.5279       15.60680  122.5279       15.60680  109.3123 7.202484  109.3123 7.202484  0.000000       0.000000 
1 1 1 10 0  34 o 36.23465 18.77694  21.45531       17.38397  21.45531       17.38397  21.45531       17.38397  36.23465 18.77694  36.23465 18.77694  0.000000       0.000000 
1 1 1 10 0  35 o 20.46474 14.22984  -12.02014      19.58120  -12.02014      19.58120  -12.02014      19.58120  20.46474 14.22984  20.46474 14.22984  0.000000       0.000000 
1 1 1 10 0  36 o 44.44019 22.02868  34.83257       23.39404  34.83257       23.39404  34.83257       23.39404  44.44019 22.02868  44.44019 22.02868  0.000000       0.000000 
1 1 1 10 0  37 o 21.18451 14.91519  -16.22073      23.07092  -16.22073      23.07092  -16.22073      23.07092  21.18451 14.91519  21.18451 14.91519  0.000000       0.000000 
1 1 1 10 1  0  o 198.4205 2.378335  393.9182       9.435166  393.9182       9.435166  393.9182       9.435166  198.4205 2.378335  198.4205 2.378335  0.000000       0.000000 
1 1 1 10 1  1  o 133.9874 0.9635020 179.5428       1.825640  177.7495       3.651280  181.3361       3.651280  133.3181 1.369386  134.6566 1.355775  -1.338440      1.927004 
1 1 1 10 1  2  o 184.9561 1.150174  342.3802       3.005036  323.4776       6.010072  361.2829       6.010072  179.8460 1.670894  190.0661 1.581048  -10.22006      2.300347 
1 1 1 10 1  3  o 567.4355 2.851016  3221.689       22.87705  3177.195       45.75409  3266.183       45.75409  563.5149 4.059706  571.3561 4.003991  -7.841248      5.702031 
1 1 1 10 1  4  o 310.4470 1.697361  964.2935       7.447966  927.3605       14.89593  1001.226       14.89593  304.4987 2.445976  316.3954 2.354006  -11.89667      3.394722 
1 1 1 10 1  5  o 598.5477 2.973996  3584.636       25.17121  3521.870       50.34243  3647.403       50.34243  593.3045 4.242546  603.7910 4.168863  -10.48645      5.947992 
1 1 1 10 1  6  f 198.8497 1.172773  395.6146       3.295846  379.0223       6.591691  412.2069       6.591691  194.6776 1.692976  203.0217 1.623396  -8.344147      2.345545 
1 1 1 10 1  7  o 344.6423 1.817089  1188.233       8.853546  1153.094       17.70709  1223.373       17.70709  339.5444 2.607479  349.7403 2.531463  -10.19595      3.634178 
1 1 1 10 1  8  o 582.3065 2.901644  3392.039       23.89488  3371.747       47.78976  3412.331       47.78976  580.5641 4.115804  584.0489 4.091247  -3.484741      5.803287 
1 1 1 10 1  9  o 206.2598 1.280226  425.6327       3.732061  408.3941       7.464121  442.8712       7.464121  202.0809 1.846815  210.4386 1.773467  -8.357697      2.560451 
1 1 1 10 1  10 o 374.5731 1.957040  1404.256       10.35606  1478.542       20.71213  1329.971       20.71213  384.4891 2.693461  364.6570 2.839947  19.83212       3.914081 
1 1 1 10 1  11 o 566.8738 2.780015  3215.340       22.27927  3312.034       44.55854  3118.646       44.55854  575.4025 3.871945  558.3451 3.990233  17.05743       5.560029 
1 1 1 10 1  12 o 544.9686 3.077390  2971.399       23.71717  2989.655       47.43433  2953.143       47.43433  546.6436 4.338690  543.2936 4.365442  3.349976       6.154780 
1 1 1 10 1  13 f 66.65790 1.401049  45.44712       1.276332  58.84054       2.552665  32.05371       2.552665  76.70428 1.663965  56.61151 2.254546  20.09277       2.802099 
1 1 1 10 1  14 o 536.3022 2.692522  2877.742       20.42132  2876.336       40.84264  2879.148       40.84264  536.1711 3.808732  536.4333 3.806870  -0.2621460     5.385044 
1 1 1 10 1  15 o 270.0482 1.525229  731.4677       5.800042  809.3886       11.60008  653.5468       11.60008  284.4754 2.038855  255.6210 2.269001  28.85445       3.050458 
1 1 1 10 1  16 o 193.8670 1.414308  375.9203       3.877466  372.3013       7.754931  379.5392       7.754931  192.9336 2.009741  194.8004 1.990482  -1.866730      2.828617 
1 1 1 10 1  17 o 390.7430 2.257144  1527.738       12.47251  1540.549       24.94503  1514.926       24.94503  392.3824 3.178663  389.1036 3.205448  3.278839       4.514288 
1 1 1 10 1  18 o 189.7859 1.366551  360.2974       3.667436  366.0974       7.334872  354.4973       7.334872  191.3140 1.916973  188.2579 1.948092  3.056091       2.733102 
1 1 1 10 1  19 o 37.29062 3.032919  13.92657       1.599455  13.86194       3.198909  13.99119       3.198909  37.20397 4.299150  37.37727 4.279218  -0.1732979     6.065839 
1 1 1 10 1  20 o 243.2366 1.639442  592.0244       5.638482  579.0995       11.27696  604.9492       11.27696  240.5797 2.343706  245.8934 2.293059  -5.313705      3.278883 
1 1 1 10 1  21 o 91.47175 1.548876  84.62569       1.971045  67.14478       3.942090  102.1066       3.942090  81.91639 2.406167  101.0271 1.951006  -19.11072      3.097751 
1 1 1 10 1  22 o 218.9751 1.649019  479.8849       5.105330  492.4382       10.21066  467.3316       10.21066  221.8415 2.301341  216.1088 2.362389  5.732742       3.298038 
1 1 1 10 1  23 o 93.71471 2.382282  88.39006       3.134285  76.12758       6.268569  100.6525       6.268569  87.17226 3.595507  100.2572 3.126245  -13.08491      4.764565 
1 1 1 10 1  24 o 44.25211 4.246864  19.88817       2.617289  15.92992       5.234579  23.84641       5.234579  39.77973 6.579456  48.72449 5.371610  -8.944759      8.493729 
1 1 1 10 1  25 o 101.0714 2.192849  102.3005       3.134285  101.3634       6.268569  103.2375       6.268569  100.6079 3.115347  101.5350 3.086901  -0.9271164     4.385697 
1 1 1 10 1  26 o 144.1502 1.894563  208.0907       3.861310  202.8238       7.722619  213.3575       7.722619  142.3233 2.713055  145.9771 2.645148  -3.653763      3.789126 
1 1 1 10 1  27 o 61.79787 3.266823  38.45153       2.843475  42.42594       5.686950  34.47713       5.686950  65.01351 4.373668  58.58222 4.853819  6.431293       6.533646 
1 1 1 10 1  28 o 99.60870 2.351651  99.45699       3.312002  101.8481       6.624004  97.06590       6.624004  100.8090 3.285424  98.40846 3.365566  2.400490       4.703302 
1 1 1 10 1  29 o 77.29967 3.411978  60.39153       3.699748  51.60260       7.399497  69.18045       7.399497  71.61470 5.166186  82.98463 4.458354  -11.36993      6.823957 
1 1 1 10 1  30 o 53.01037 5.480231  29.29103       3.925934  22.87705       7.851868  35.70500       7.851868  46.62328 8.743279  59.39745 6.609600  -12.77417      10.96046 
1 1 1 10 1  31 o 62.49359 5.041817  40.21255       4.362149  49.50231       8.724298  30.92279       8.724298  69.92616 6.238222  55.06102 7.922390  14.86514       10.08363 
1 1 1 10 1  32 o 102.8520 3.613857  106.9373       5.250735  112.6727       10.50147  101.2019       10.50147  105.6402 4.970394  100.0638 5.247385  5.576370       7.227715 
1 1 1 10 1  33 o 126.9911 3.547192  163.3382       6.365506  170.7054       12.73101  155.9711       12.73101  129.8917 4.900625  124.0904 5.129733  5.801338       7.094384 
1 1 1 10 1  34 o 71.36354 6.620500  53.70290       6.640160  47.14352       13.28032  60.26228       13.28032  66.76778 9.945155  75.95929 8.741735  -9.191505      13.24100 
1 1 1 10 1  35 f 38.44952 14.29595  14.79899       14.66974  14.79899       14.66974  ?              ?         38.44952 14.29595  ?        ?         ?              ?        
1 1 1 10 1  36 o 64.09803 13.20556  48.14520       16.34998  48.14520       16.34998  ?              ?         64.09803 13.20556  ?        ?         ?              ?        
1 1 1 10 1  37 o 37.05042 15.10212  12.08477       17.67478  12.08477       17.67478  ?              ?         37.05042 15.10212  ?        ?         ?              ?        
1 1 1 10 1  38 o 29.79919 13.76134  -6.300881      19.25808  -6.300881      19.25808  ?              ?         29.79919 13.76134  ?        ?         ?              ?        
1 1 1 10 2  0  o 346.8729 3.736404  1203.921       25.91439  1203.921       25.91439  1203.921       25.91439  346.8729 3.736404  346.8729 3.736404  0.000000       0.000000 
1 1 1 10 2  1  o 398.7250 2.098627  1590.973       11.82627  1525.524       23.65254  1656.421       23.65254  390.5179 3.028356  406.9323 2.906201  -16.41440      4.197254 
1 1 1 10 2  2  o 63.41792 1.100473  40.26102       0.9855225 42.78137       1.971045  37.74067       1.971045  65.40501 1.506800  61.43082 1.604280  3.974190       2.200945 
1 1 1 10 2  3  o 313.2156 1.697598  981.8226       7.512590  1030.663       15.02518  932.9828       15.02518  321.0121 2.340282  305.4191 2.459764  15.59308       3.395197 
1 1 1 10 2  4  o 375.0276 1.980717  1407.100       10.50147  1364.351       21.00294  1449.849       21.00294  369.3281 2.843399  380.7270 2.758268  -11.39893      3.961433 
1 1 1 10 2  5  f 196.4018 1.205458  386.0663       3.344314  364.5787       6.688628  407.5540       6.688628  190.9315 1.751578  201.8721 1.656650  -10.94063      2.410916 
1 1 1 10 2  6  o 294.6746 1.601834  868.6976       6.672472  839.1482       13.34494  898.2471       13.34494  289.6607 2.303547  299.6885 2.226469  -10.02783      3.203669 
1 1 1 10 2  7  f 399.1395 2.061158  1593.638       11.63240  1629.311       23.26479  1557.966       23.26479  403.6081 2.882102  394.6708 2.947367  8.937347       4.122315 
1 1 1 10 2  8  o 897.2375 4.344198  8057.938       55.10848  8270.505       110.2170  7845.374       110.2170  909.0831 6.061985  885.3920 6.224191  23.69110       8.688396 
1 1 1 10 2  9  o 99.83509 1.113616  99.89320       1.567142  90.57113       3.134285  109.2153       3.134285  95.16636 1.646740  104.5038 1.499603  -9.337463      2.227232 
1 1 1 10 2  10 o 939.8514 4.505273  8841.575       59.87454  9001.182       119.7491  8681.970       119.7491  948.3424 6.313599  931.3604 6.428718  16.98199       9.010546 
1 1 1 10 2  11 o 373.7506 1.944042  1397.164       10.27528  1407.455       20.55057  1386.873       20.55057  375.1274 2.739145  372.3739 2.759400  2.753540       3.888085 
1 1 1 10 2  12 o 442.0111 2.587156  1954.437       16.17226  1955.244       32.34452  1953.629       32.34452  442.1025 3.658035  441.9197 3.659548  0.1827698      5.174312 
1 1 1 10 2  13 o 165.7990 1.198524  275.9140       2.795006  242.8263       5.590013  309.0017       5.590013  155.8208 1.793732  175.7773 1.590084  -19.95651      2.397048 
1 1 1 10 2  14 o 363.3849 1.954696  1321.941       10.03294  1246.411       20.06589  1397.471       20.06589  352.9924 2.842254  373.7775 2.684202  -20.78510      3.909393 
1 1 1 10 2  15 o 368.1362 1.976788  1355.659       10.29144  1346.450       20.58288  1364.868       20.58288  366.8855 2.805083  369.3870 2.786086  -2.501526      3.953576 
1 1 1 10 2  16 o 162.2854 1.218670  263.5223       2.795006  252.2615       5.590013  274.7831       5.590013  158.8160 1.759902  165.7549 1.686229  -6.938889      2.437340 
1 1 1 10 2  17 o 137.1505 1.271818  188.7033       2.455728  209.3185       4.911457  168.0882       4.911457  144.6661 1.697515  129.6350 1.894340  15.03105       2.543636 
1 1 1 10 2  18 o 128.9355 1.231603  166.2786       2.245699  165.2123       4.491398  167.3450       4.491398  128.5220 1.747326  129.3490 1.736155  -0.8269958     2.463205 
1 1 1 10 2  19 o 141.4967 1.334908  200.5458       2.665757  185.7306       5.331515  215.3609       5.331515  136.2615 1.956354  146.7318 1.816755  -10.47032      2.669816 
1 1 1 10 2  20 o 186.9720 1.434741  350.5390       3.780529  316.8536       7.561058  384.2245       7.561058  177.9639 2.124324  195.9802 1.929036  -18.01631      2.869483 
1 1 1 10 2  21 o 152.9566 1.465734  234.2636       3.166597  247.8024       6.333194  220.7247       6.333194  157.3823 2.012042  148.5309 2.131945  8.851410       2.931467 
1 1 1 10 2  22 o 98.60489 2.171059  97.46978       3.021192  104.7239       6.042384  90.21571       6.042384  102.2832 2.953750  94.92653 3.182664  7.356720       4.342118 
1 1 1 10 2  23 o 218.7105 2.063507  478.9640       6.381662  487.8821       12.76332  470.0457       12.76332  220.7493 2.890910  216.6717 2.945315  4.077637       4.127013 
1 1 1 10 2  24 o 211.0041 2.036144  445.8601       6.074697  456.3130       12.14939  435.4071       12.14939  213.4810 2.845544  208.5271 2.913144  4.953903       4.072288 
1 1 1 10 2  25 f 24.32602 5.624509  3.845154       2.698070  10.72766       5.396140  -3.037348      5.396140  32.00087 8.345520  16.65117 7.542725  15.34970       11.24902 
1 1 1 10 2  26 o 102.7014 2.380531  105.6933       3.457407  104.6916       6.914814  106.6949       6.914814  102.2138 3.382526  103.1891 3.350555  -0.9753342     4.761061 
1 1 1 10 2  27 o 187.5849 2.104979  352.9301       5.573857  328.1951       11.14771  377.6652       11.14771  180.9919 3.079616  194.1779 2.870489  -13.18604      4.209958 
1 1 1 10 2  28 o 39.84874 5.763814  16.83466       3.198909  23.49098       6.397818  10.17835       6.397818  48.25148 6.629659  31.44600 9.430473  16.80548       11.52763 
1 1 1 10 2  29 o 73.27438 3.508883  54.00987       3.635124  52.57197       7.270248  55.44776       7.270248  72.29321 5.028306  74.25555 4.895424  -1.962341      7.017766 
1 1 1 10 2  30 o 129.7719 2.364043  169.1544       4.329836  156.7789       8.659673  181.5300       8.659673  125.0037 3.463766  134.5401 3.218249  -9.536407      4.728086 
1 1 1 10 2  31 o 227.3587 1.939535  518.1749       6.236257  517.4155       12.47251  518.9341       12.47251  227.1918 2.744931  227.5257 2.740902  -0.3339844     3.879071 
1 1 1 10 2  32 o 72.43957 5.095798  53.55750       5.218422  51.89342       10.43684  55.22157       10.43684  71.29097 7.319892  73.58817 7.091388  -2.297195      10.19160 
1 1 1 10 2  33 o 79.66958 5.140177  66.74088       5.557701  87.72766       11.11540  45.75409       11.11540  92.84071 5.986276  66.49844 8.357641  26.34227       10.28035 
1 1 1 10 2  34 o 102.5334 4.603750  107.8097       6.672472  111.5418       13.34494  104.0776       13.34494  104.3533 6.394117  100.7135 6.625204  3.639847       9.207500 
1 1 1 10 2  35 o 154.0078 3.458372  241.4369       7.512590  261.2766       15.02518  221.5972       15.02518  160.4490 4.682230  147.5667 5.090979  12.88225       6.916744 
1 1 1 10 2  36 o 107.3980 5.276408  120.7023       8.013429  119.1028       16.02686  122.3017       16.02686  106.6534 7.513525  108.1427 7.410052  -1.489288      10.55282 
1 1 1 10 2  37 o 29.70627 13.56221  -5.073017      18.09484  -5.073017      18.09484  ?              ?         29.70627 13.56221  ?        ?         ?              ?        
1 1 1 10 2  38 o 32.64456 14.43439  2.908099       18.57952  2.908099       18.57952  ?              ?         32.64456 14.43439  ?        ?         ?              ?        
1 1 1 10 3  0  o 171.0744 2.286341  292.8456       7.819556  292.8456       7.819556  292.8456       7.819556  171.0744 2.286341  171.0744 2.286341  0.000000       0.000000 
1 1 1 10 3  1  o 427.1891 2.241191  1825.575       13.53882  1799.499       27.07763  1851.651       27.07763  424.1371 3.192086  430.2411 3.146798  -6.104065      4.482382 
1 1 1 10 3  2  f 271.0724 1.517448  734.9897       5.816198  719.2375       11.63240  750.7419       11.63240  268.1669 2.168873  273.9780 2.122871  -5.811066      3.034895 
1 1 1 10 3  3  o 260.9911 1.475133  681.2546       5.444608  677.4255       10.88922  685.0836       10.88922  260.2575 2.092008  261.7246 2.080281  -1.467102      2.950266 
1 1 1 10 3  4  o 489.1174 2.494515  2393.204       17.25472  2378.276       34.50945  2408.132       34.50945  487.5913 3.538767  490.6434 3.516754  -3.052094      4.989031 
1 1 1 10 3  5  o 261.3105 1.478445  683.1449       5.460764  708.4453       10.92153  657.8444       10.92153  266.1516 2.051750  256.4694 2.129207  9.682159       2.956890 
1 1 1 10 3  6  o 615.3347 3.057791  3788.138       26.60911  3806.702       53.21821  3769.575       53.21821  616.8431 4.313756  613.8262 4.334958  3.016846       6.115583 
1 1 1 10 3  7  o 90.27206 0.9746956 81.50756       1.244020  79.39111       2.488041  83.62401       2.488041  89.09979 1.396210  91.44432 1.360413  -2.344528      1.949391 
1 1 1 10 3  8  o 161.1856 1.175247  260.6788       2.665757  230.8385       5.331515  290.5191       5.331515  151.9291 1.754606  170.4421 1.564025  -18.51302      2.350493 
1 1 1 10 3  9  o 807.4135 3.936472  6523.432       44.94629  6603.130       89.89259  6443.733       89.89259  812.3489 5.532880  802.4781 5.600937  9.870850       7.872945 
1 1 1 10 3  10 o 282.4185 1.586066  797.8209       6.333194  777.4319       12.66639  818.2098       12.66639  278.8087 2.271519  286.0282 2.214185  -7.219452      3.172132 
1 1 1 10 3  11 o 510.0994 3.036933  2603.217       21.90768  2584.234       43.81536  2622.201       43.81536  508.2387 4.310510  511.9602 4.279177  -3.721466      6.073866 
1 1 1 10 3  12 o 598.5826 3.279626  3585.735       27.75619  3495.406       55.51238  3676.064       55.51238  591.0374 4.696182  606.1278 4.579264  -15.09045      6.559252 
1 1 1 10 3  13 o 340.6014 1.812754  1161.010       8.724298  1105.724       17.44860  1216.296       17.44860  332.4855 2.623964  348.7174 2.501825  -16.23193      3.625508 
1 1 1 10 3  14 o 365.1340 1.996238  1333.670       10.30760  1349.196       20.61519  1318.144       20.61519  367.2600 2.806621  363.0079 2.839496  4.252136       3.992475 
1 1 1 10 3  15 f 202.6974 1.449665  411.1568       4.152120  430.4956       8.304239  391.8179       8.304239  207.4678 2.001332  197.9270 2.097803  9.540741       2.899329 
1 1 1 10 3  16 o 294.6566 1.783477  868.5038       7.431809  872.9144       14.86362  864.0933       14.86362  295.4051 2.515803  293.9082 2.528616  1.496857       3.566954 
1 1 1 10 3  17 o 162.1305 1.261703  262.9729       2.891943  270.8733       5.783886  255.0726       5.783886  164.5669 1.757305  159.6941 1.810926  4.872818       2.523406 
1 1 1 10 3  18 o 98.38763 1.288861  96.82354       1.793328  96.48428       3.586656  97.16283       3.586656  98.21521 1.825917  98.56004 1.819528  -0.3448334     2.577723 
1 1 1 10 3  19 o 29.28758 3.525840  9.774444       1.534830  19.45195       3.069660  0.9693664E-01  3.069660  44.08142 3.481807  14.49373 6.132145  29.58770       7.051680 
1 1 1 10 3  20 o 142.4825 1.406042  203.3731       2.827319  218.4629       5.654637  188.2833       5.654637  147.7778 1.913223  137.1871 2.060921  10.59064       2.812085 
1 1 1 10 3  21 o 158.1772 1.454801  250.6782       3.247378  231.7755       6.494755  269.5808       6.494755  152.2021 2.133596  164.1524 1.978270  -11.95029      2.909602 
1 1 1 10 3  22 o 58.58168 2.829978  34.55791       2.326479  39.48552       4.652959  29.63030       4.652959  62.78744 3.705326  54.37592 4.278511  8.411526       5.659955 
1 1 1 10 3  23 f 168.8141 2.044109  285.3653       4.879144  291.8439       9.758288  278.8867       9.758288  170.7330 2.857763  166.8953 2.923477  3.837723       4.088218 
1 1 1 10 3  24 o 52.54163 3.770609  27.77234       2.795006  25.55896       5.590013  29.98573       5.590013  50.43531 5.541765  54.64795 5.114568  -4.212635      7.541218 
1 1 1 10 3  25 o 309.2618 2.227419  958.8326       9.725976  895.6946       19.45195  1021.971       19.45195  299.0539 3.252249  319.4696 3.044414  -20.41574      4.454837 
1 1 1 10 3  26 o 313.3132 2.224227  983.4384       9.855226  977.3152       19.71045  989.5616       19.71045  312.3361 3.155327  314.2904 3.135707  -1.954315      4.448454 
1 1 1 10 3  27 o 83.26570 3.487021  70.60220       4.022871  86.79061       8.045741  54.41376       8.045741  92.98665 4.326288  73.54475 5.469963  19.44189       6.974042 
1 1 1 10 3  28 o 95.78227 3.063611  92.29984       4.135963  83.62401       8.271927  100.9757       8.271927  91.25333 4.532397  100.3112 4.123132  -9.057869      6.127222 
1 1 1 10 3  29 o 35.27960 6.590547  12.92488       3.586656  19.80739       7.173312  6.042384       7.173312  43.40609 8.568025  27.15311 10.01650  16.25299       13.18109 
1 1 1 10 3  30 o 105.5554 2.719435  111.9618       4.055182  117.9073       8.110365  106.0164       8.110365  108.3717 3.741921  102.7391 3.947067  5.632530       5.438871 
1 1 1 10 3  31 o 105.5008 3.187877  112.1557       4.749896  105.4671       9.499791  118.8443       9.499791  102.3308 4.641704  108.6707 4.370906  -6.339890      6.375753 
1 1 1 10 3  32 o 64.18250 5.850975  42.76521       5.218422  51.66722       10.43684  33.86320       10.43684  71.11742 7.337756  57.24757 9.115535  13.86984       11.70195 
1 1 1 10 3  33 o 58.79365 7.108193  36.91671       5.751574  40.90726       11.50315  32.92615       11.50315  62.63600 9.182537  54.95130 10.85296  7.684696       14.21639 
1 1 1 10 3  34 o 98.74905 4.397883  100.4910       6.074697  117.1641       12.14939  83.81788       12.14939  107.1912 5.667159  90.30689 6.726725  16.88432       8.795767 
1 1 1 10 3  35 o 142.4874 3.577726  206.6851       7.205624  199.1079       14.41125  214.2623       14.41125  139.8285 5.153188  145.1463 4.964387  -5.317810      7.155451 
1 1 1 10 3  36 o 113.5039 4.750208  134.0472       7.593370  147.6022       15.18674  120.4922       15.18674  119.4750 6.355613  107.5327 7.061451  11.94230       9.500416 
1 1 1 10 3  37 o 58.98415 14.62539  43.23375       17.19010  43.23375       17.19010  ?              ?         58.98415 14.62539  ?        ?         ?              ?        
1 1 1 10 3  38 o 64.64093 15.39516  54.18758       19.64583  54.18758       19.64583  ?              ?         64.64093 15.39516  ?        ?         ?              ?        
1 1 1 10 4  0  o 39.95287 3.110398  16.25304       2.455728  16.25304       2.455728  16.25304       2.455728  39.95287 3.110398  39.95287 3.110398  0.000000       0.000000 
1 1 1 10 4  1  o 206.7065 1.238757  427.4906       3.618968  444.9069       7.237936  410.0743       7.237936  210.9193 1.715807  202.4937 1.787201  8.425613       2.477515 
1 1 1 10 4  2  o 728.3418 3.595499  5309.139       37.02979  5208.987       74.05959  5409.291       74.05959  721.4665 5.132573  735.2171 5.036580  -13.75061      7.190998 
1 1 1 10 4  3  o 777.8094 3.816869  6055.793       41.97356  5891.874       83.94713  6219.714       83.94713  767.2722 5.470492  788.3467 5.324252  -21.07452      7.633738 
1 1 1 10 4  4  o 44.15884 1.541387  19.62967       0.9532103 22.78011       1.906421  16.47923       1.906421  47.72601 1.997256  40.59167 2.348291  7.134338       3.082775 
1 1 1 10 4  5  o 275.5483 1.546023  760.5810       6.010072  821.5056       12.02014  699.6564       12.02014  286.6035 2.096999  264.4931 2.272298  22.11035       3.092045 
1 1 1 10 4  6  o 479.2338 2.446055  2297.431       16.57616  2335.430       33.15233  2259.431       33.15233  483.1984 3.430509  475.2693 3.487742  7.929138       4.892109 
1 1 1 10 4  7  o 199.5090 1.200519  398.8943       3.376626  362.4784       6.753253  435.3101       6.753253  190.3826 1.773600  208.6353 1.618434  -18.25273      2.401039 
1 1 1 10 4  8  o 133.1099 1.000437  177.7657       1.874108  157.5544       3.748217  197.9769       3.748217  125.5179 1.493100  140.7019 1.331971  -15.18392      2.000874 
1 1 1 10 4  9  o 130.9136 1.017229  171.9495       1.874108  191.5145       3.748217  152.3844       3.748217  138.3861 1.354261  123.4411 1.518221  14.94501       2.034457 
1 1 1 10 4  10 f 217.3564 1.314830  472.6792       4.039027  492.2766       8.078053  453.0818       8.078053  221.8646 1.820492  212.8483 1.897608  9.016235       2.629659 
1 1 1 10 4  11 o 368.1160 2.003868  1356.354       10.42069  1283.376       20.84138  1429.331       20.84138  358.2037 2.909152  378.0282 2.756590  -19.82452      4.007736 
1 1 1 10 4  12 o 583.7887 3.023514  3410.053       24.96119  3374.817       49.92237  3445.290       49.92237  580.7708 4.297941  586.8066 4.253733  -6.035828      6.047028 
1 1 1 10 4  13 o 453.5252 2.328676  2058.337       14.92824  1983.291       29.85648  2133.381       29.85648  445.2517 3.352765  461.7987 3.232630  -16.54706      4.657352 
1 1 1 10 4  14 o 257.1359 1.475037  661.3018       5.363828  665.2115       10.72766  657.3920       10.72766  257.8962 2.079840  256.3757 2.092175  1.520508       2.950073 
1 1 1 10 4  15 o 414.8002 2.341502  1721.611       13.73269  1762.696       27.46538  1680.526       27.46538  419.7525 3.271616  409.8478 3.350681  9.904724       4.683004 
1 1 1 10 4  16 o 431.5356 2.446726  1863.736       14.92824  1911.752       29.85648  1815.720       29.85648  437.0989 3.415301  425.9722 3.504511  11.12677       4.893453 
1 1 1 10 4  17 o 432.4534 2.488549  1871.620       15.21905  1888.197       30.43811  1855.044       30.43811  434.3699 3.503708  430.5368 3.534901  3.833069       4.977097 
1 1 1 10 4  18 o 319.4612 1.884721  1021.131       8.514269  1006.655       17.02854  1035.606       17.02854  317.1955 2.684234  321.7268 2.646428  -4.531342      3.769442 
1 1 1 10 4  19 o 146.8589 1.293414  215.9748       2.681914  201.7575       5.363828  230.1922       5.363828  142.0184 1.888427  151.6994 1.767913  -9.680984      2.586827 
1 1 1 10 4  20 o 184.0023 1.416534  338.8582       3.683592  353.2371       7.367185  324.4792       7.367185  187.9096 1.960300  180.0951 2.045360  7.814545       2.833068 
1 1 1 10 4  21 o 115.5540 1.413818  133.5948       2.310323  132.0923       4.620646  135.0974       4.620646  114.9038 2.010659  116.2041 1.988160  -1.300285      2.827636 
1 1 1 10 4  22 f 81.41261 2.445745  66.45007       2.811163  70.89300       5.622325  62.00713       5.622325  84.14127 3.341004  78.68396 3.572726  5.457306       4.891490 
1 1 1 10 4  23 o 87.61552 2.550964  77.08079       3.150441  84.27025       6.300881  69.89132       6.300881  91.71838 3.434907  83.51267 3.772410  8.205704       5.101928 
1 1 1 10 4  24 o 165.9462 1.910731  276.7218       4.459085  243.0525       8.918171  310.3911       8.918171  155.8015 2.862029  176.0908 2.532264  -20.28931      3.821462 
1 1 1 10 4  25 o 356.7469 2.630520  1275.735       13.26416  1324.284       26.52833  1227.185       26.52833  363.5514 3.648498  349.9425 3.790384  13.60886       5.261040 
1 1 1 10 4  26 o 147.0898 2.185108  216.9119       4.539866  229.2229       9.079732  204.6009       9.079732  151.2747 3.001075  142.9050 3.176843  8.369690       4.370215 
1 1 1 10 4  27 o 54.22926 4.571915  29.66261       3.505875  29.14562       7.011751  30.17961       7.011751  53.75258 6.522245  54.70593 6.408584  -0.9533501     9.143830 
1 1 1 10 4  28 o 171.5197 1.952429  294.7520       4.733739  305.0596       9.467479  284.4444       9.467479  174.5245 2.712363  168.5150 2.809092  6.009567       3.904857 
1 1 1 10 4  29 o 86.98886 3.511474  76.20835       4.313681  80.87747       8.627361  71.53925       8.627361  89.67261 4.810478  84.30512 5.116748  5.367485       7.022949 
1 1 1 10 4  30 o 104.6825 2.963146  110.2816       4.378305  118.1335       8.756610  102.4297       8.756610  108.4329 4.037802  100.9322 4.337866  7.500641       5.926291 
1 1 1 10 4  31 o 148.2674 2.558821  220.8863       5.363828  226.9933       10.72766  214.7793       10.72766  150.3268 3.568111  146.2079 3.668630  4.118912       5.117642 
1 1 1 10 4  32 o 98.55025 3.559987  98.16450       4.959925  95.25640       9.919850  101.0726       9.919850  97.07481 5.109385  100.0257 4.958651  -2.950882      7.119974 
1 1 1 10 4  33 o 96.53025 4.143335  94.85250       5.654637  97.42132       11.30927  92.28368       11.30927  97.86082 5.778244  95.19968 5.939765  2.661148       8.286671 
1 1 1 10 4  34 f 41.76254 12.17694  19.58120       10.79228  19.58120       10.79228  ?              ?         41.76254 12.17694  ?        ?         ?              ?        
1 1 1 10 4  35 o 24.16696 11.35016  -12.02014      14.12044  -12.02014      14.12044  ?              ?         24.16696 11.35016  ?        ?         ?              ?        
1 1 1 10 4  36 o 76.35812 10.81191  64.10743       16.51154  64.10743       16.51154  ?              ?         76.35812 10.81191  ?        ?         ?              ?        
1 1 1 10 4  37 o 35.34432 14.92509  8.724298       18.12715  8.724298       18.12715  ?              ?         35.34432 14.92509  ?        ?         ?              ?        
1 1 1 10 4  38 o 49.27988 16.80595  33.63702       19.87201  33.63702       19.87201  ?              ?         49.27988 16.80595  ?        ?         ?              ?        
1 1 1 10 5  0  o 591.7214 5.909816  3504.033       69.92362  3504.033       69.92362  3504.033       69.92362  591.7214 5.909816  591.7214 5.909816  0.000000       0.000000 
1 1 1 10 5  1  o 393.2767 2.071739  1548.757       11.50315  1445.099       23.00630  1652.414       23.00630  380.0980 3.026363  406.4554 2.830113  -26.35742      4.143478 
1 1 1 10 5  2  o 294.4643 1.626465  867.5344       6.769409  834.1398       13.53882  900.9291       13.53882  288.7939 2.344028  300.1347 2.255457  -11.34082      3.252930 
1 1 1 10 5  3  o 290.0626 1.620209  841.9916       6.640160  800.3412       13.28032  883.6421       13.28032  282.8830 2.347317  297.2421 2.233923  -14.35913      3.240417 
1 1 1 10 5  4  o 287.7768 1.584087  828.3074       6.446287  841.3131       12.89257  815.3018       12.89257  290.0365 2.222578  285.5171 2.257758  4.519379       3.168174 
1 1 1 10 5  5  o 660.3963 3.267757  4363.329       30.51888  4372.715       61.03777  4353.941       61.03777  661.1070 4.616331  659.6856 4.626277  1.421387       6.535515 
1 1 1 10 5  6  o 955.4791 4.608169  9137.522       62.26563  9046.806       124.5313  9228.238       124.5313  950.7319 6.549232  960.2263 6.484476  -9.494385      9.216337 
1 1 1 10 5  7  o 287.1675 1.607201  824.7369       6.527067  821.6672       13.05413  827.8065       13.05413  286.6330 2.277152  287.7019 2.268691  -1.068939      3.214402 
1 1 1 10 5  8  o 194.0371 1.182727  377.6328       3.231221  418.4755       6.462442  336.7902       6.462442  204.5615 1.579584  183.5127 1.760762  21.04887       2.365453 
1 1 1 10 5  9  o 273.1731 1.534797  746.3151       5.929292  748.1893       11.85858  744.4410       11.85858  273.5161 2.167804  272.8300 2.173254  0.6860352      3.069594 
1 1 1 10 5  10 o 455.2279 2.329154  2073.055       14.99287  2034.151       29.98573  2111.959       29.98573  450.9549 3.324694  459.5009 3.262859  -8.546021      4.658309 
1 1 1 10 5  11 o 331.1461 1.880212  1096.806       8.805079  1089.019       17.61016  1104.593       17.61016  329.9703 2.668445  332.3220 2.649563  -2.351624      3.760423 
1 1 1 10 5  12 o 377.2200 2.051358  1423.838       10.93768  1370.846       21.87537  1476.830       21.87537  370.1960 2.954565  384.2440 2.846546  -14.04800      4.102716 
1 1 1 10 5  13 o 139.2067 1.042560  193.8410       2.051826  199.4310       4.103651  188.2510       4.103651  141.2145 1.452985  137.1989 1.495512  4.015625       2.085119 
1 1 1 10 5  14 o 453.6327 2.319432  2058.676       14.87978  2069.823       29.75955  2047.528       29.75955  454.8614 3.271276  452.4040 3.289046  2.457397       4.638865 
1 1 1 10 5  15 f 461.1351 2.603941  2127.873       16.98007  2096.772       33.96014  2158.973       33.96014  457.7629 3.709358  464.5073 3.655501  -6.744324      5.207881 
1 1 1 10 5  16 o 235.6495 1.488428  555.4793       4.959925  563.5250       9.919850  547.4335       9.919850  237.3567 2.089651  233.9424 2.120148  3.414291       2.976855 
1 1 1 10 5  17 f 362.3863 2.118968  1314.202       10.85690  1280.824       21.71381  1347.581       21.71381  357.7809 3.034512  366.9916 2.958352  -9.210754      4.237937 
1 1 1 10 5  18 o 121.3812 1.244684  147.5537       2.132606  137.1330       4.265213  157.9744       4.265213  117.0887 1.821360  125.6738 1.696938  -8.585098      2.489368 
1 1 1 10 5  19 o 124.7947 1.410816  155.8741       2.488041  162.8212       4.976081  148.9270       4.976081  127.5781 1.950210  122.0112 2.039189  5.566833       2.821633 
1 1 1 10 5  20 o 122.4342 1.460469  150.3003       2.520353  136.1637       5.040706  164.4369       5.040706  116.6611 2.160406  128.2074 1.965841  -11.54629      2.920939 
1 1 1 10 5  21 o 120.2259 1.862747  144.6779       3.166597  141.5921       6.333194  147.7637       6.333194  118.9426 2.662290  121.5093 2.606054  -2.566681      3.725494 
1 1 1 10 5  22 o 82.86892 2.553934  69.09967       2.972723  78.35712       5.945447  59.84222       5.945447  88.45452 3.360737  77.28332 3.846527  11.17120       5.107869 
1 1 1 10 5  23 f 128.2196 1.835879  164.5984       3.328158  160.3332       6.656316  168.8636       6.656316  126.5564 2.629783  129.8829 2.562430  -3.326492      3.671758 
1 1 1 10 5  24 o 129.3583 2.106279  168.2659       3.828998  189.9635       7.657995  146.5682       7.657995  137.7449 2.779774  120.9716 3.165203  16.77329       4.212559 
1 1 1 10 5  25 f 116.5549 2.236777  136.1475       3.683592  129.4427       7.367185  142.8523       7.367185  113.6787 3.240355  119.4311 3.084281  -5.752457      4.473554 
1 1 1 10 5  26 o 91.90176 2.654959  84.83571       3.441251  77.64625       6.882501  92.02518       6.882501  87.99027 3.910944  95.81326 3.591622  -7.822990      5.309919 
1 1 1 10 5  27 o 57.14491 4.472049  33.08771       3.586656  28.43475       7.173312  37.74067       7.173312  53.07371 6.757877  61.21609 5.859008  -8.142384      8.944098 
1 1 1 10 5  28 o 117.8094 2.705993  139.2495       4.507554  136.1637       9.015107  142.3353       9.015107  116.4997 3.869155  119.1190 3.784076  -2.619324      5.411986 
1 1 1 10 5  29 o 104.6176 2.970261  109.9585       4.394461  109.1507       8.788922  110.7663       8.788922  104.2315 4.216057  105.0037 4.185054  -0.7721558     5.940523 
1 1 1 10 5  30 o 90.37604 3.637299  82.65464       4.620646  72.25011       9.241293  93.05917       9.241293  84.61980 5.460480  96.13228 4.806551  -11.51248      7.274598 
1 1 1 10 5  31 o 181.3820 2.306114  330.3924       5.913135  341.0877       11.82627  319.6971       11.82627  184.3303 3.207902  178.4337 3.313911  5.896591       4.612227 
1 1 1 10 5  32 o 70.47108 5.235434  51.03714       5.186110  44.72010       10.37222  57.35418       10.37222  65.98907 7.859044  74.95309 6.919141  -8.964027      10.47087 
1 1 1 10 5  33 o 29.58547 12.08478  4.652959       11.34159  4.652959       11.34159  ?              ?         29.58547 12.08478  ?        ?         ?              ?        
1 1 1 10 5  34 o 33.99837 12.36077  11.21234       10.88922  11.21234       10.88922  ?              ?         33.99837 12.36077  ?        ?         ?              ?        
1 1 1 10 5  35 o 53.77992 13.37711  33.76626       14.34662  33.76626       14.34662  ?              ?         53.77992 13.37711  ?        ?         ?              ?        
1 1 1 10 5  36 o 67.78194 10.89278  50.63324       14.76668  50.63324       14.76668  ?              ?         67.78194 10.89278  ?        ?         ?              ?        
1 1 1 10 5  37 o 43.70903 15.46024  23.62023       16.93160  23.62023       16.93160  ?              ?         43.70903 15.46024  ?        ?         ?              ?        
1 1 1 10 5  38 f 38.48340 15.78193  15.80067       19.41964  15.80067       19.41964  ?              ?         38.48340 15.78193  ?        ?         ?              ?        
1 1 1 10 6  0  o 376.9143 3.940180  1421.382       29.69492  1421.382       29.69492  1421.382       29.69492  376.9143 3.940180  376.9143 3.940180  0.000000       0.000000 
1 1 1 10 6  1  o 273.2087 1.527103  746.7999       5.896979  775.9455       11.79396  717.6543       11.79396  278.5427 2.117083  267.8748 2.201394  10.66788       3.054206 
1 1 1 10 6  2  o 536.9073 2.725325  2884.980       20.67982  2764.213       41.35963  3005.747       41.35963  525.6608 3.934062  548.1538 3.772630  -22.49304      5.450649 
1 1 1 10 6  3  o 196.8586 1.209606  388.1020       3.360470  359.0856       6.720941  417.1184       6.720941  189.4888 1.773440  204.2285 1.645447  -14.73969      2.419211 
1 1 1 10 6  4  o 516.5879 2.594314  2669.586       18.95111  2714.904       37.90223  2624.269       37.90223  520.9741 3.637630  512.2016 3.699933  8.772522       5.188628 
1 1 1 10 6  5  o 808.3110 3.944763  6537.891       45.09169  6469.454       90.18339  6606.329       90.18339  804.0777 5.607878  812.5444 5.549444  -8.466736      7.889526 
1 1 1 10 6  6  o 546.0297 2.747090  2982.369       21.21297  2994.470       42.42594  2970.268       42.42594  547.1377 3.877081  544.9216 3.892848  2.216064       5.494180 
1 1 1 10 6  7  o 333.0129 1.811498  1109.198       8.530425  1127.276       17.06085  1091.119       17.06085  335.7273 2.540879  330.2985 2.582641  5.428802       3.622996 
1 1 1 10 6  8  o 294.4706 1.670088  867.8900       6.947125  915.5020       13.89425  820.2779       13.89425  302.5550 2.296153  286.3863 2.425789  16.16870       3.340175 
1 1 1 10 6  9  o 302.7266 1.694608  916.6329       7.254092  932.9828       14.50818  900.2829       14.50818  305.4271 2.375065  300.0262 2.417820  5.400879       3.389216 
1 1 1 10 6  10 o 196.7212 1.702165  387.1487       4.733739  399.4113       9.467479  374.8863       9.467479  199.8379 2.368789  193.6045 2.445056  6.233444       3.404330 
1 1 1 10 6  11 o 376.2244 2.067869  1415.824       11.00231  1412.011       22.00462  1419.637       22.00462  375.7176 2.928345  376.7311 2.920468  -1.013458      4.135739 
1 1 1 10 6  12 o 462.1451 2.467116  2136.775       16.12380  2115.836       32.24759  2157.713       32.24759  459.8798 3.506089  464.4105 3.471885  -4.530701      4.934232 
1 1 1 10 6  13 f 545.7296 2.747139  2980.350       21.19681  2905.644       42.39362  3055.055       42.39362  538.8850 3.933458  552.5742 3.836013  -13.68915      5.494277 
1 1 1 10 6  14 o 314.9677 1.908087  993.6812       8.481956  1066.723       16.96391  920.6396       16.96391  326.5628 2.597343  303.3725 2.795888  23.19028       3.816174 
1 1 1 10 6  15 o 190.2439 1.341709  362.4622       3.602812  388.4897       7.205624  336.4348       7.205624  197.0844 1.828055  183.4033 1.964420  13.68112       2.683418 
1 1 1 10 6  16 o 137.2964 1.232831  189.5273       2.374948  162.2073       4.749896  216.8473       4.749896  127.3472 1.864939  147.2457 1.612915  -19.89853      2.465663 
1 1 1 10 6  17 o 84.52117 1.392206  71.45846       1.664079  72.02392       3.328158  70.89300       3.328158  84.85568 1.961070  84.18666 1.976654  0.6690216      2.784413 
1 1 1 10 6  18 o 236.1165 1.544049  557.8866       5.153798  576.1591       10.30760  539.6140       10.30760  239.9859 2.147542  232.2471 2.219101  7.738785       3.088097 
1 1 1 10 6  19 o 135.8076 1.366472  184.8420       2.617289  169.0898       5.234579  200.5942       5.234579  130.0082 2.013173  141.6071 1.848276  -11.59891      2.732945 
1 1 1 10 6  20 o 369.3539 2.264136  1365.805       11.82627  1353.914       23.65254  1377.696       23.65254  367.7442 3.215896  370.9636 3.187987  -3.219360      4.528272 
1 1 1 10 6  21 o 206.3191 2.006934  426.4243       5.848510  450.9815       11.69702  401.8670       11.69702  212.2704 2.755218  200.3678 2.918888  11.90259       4.013867 
1 1 1 10 6  22 o 118.6681 2.158764  141.1075       3.618968  133.5464       7.237936  148.6685       7.237936  115.4823 3.133785  121.8539 2.969923  -6.371597      4.317529 
1 1 1 10 6  23 o 88.70872 2.341912  79.35879       2.908099  66.36929       5.816198  92.34830       5.816198  81.38728 3.573162  96.03016 3.028319  -14.64288      4.683823 
1 1 1 10 6  24 o 26.25301 5.671061  4.329836       2.972723  13.63575       5.945447  -4.976081      5.945447  36.02892 8.398167  16.47709 7.623288  19.55183       11.34212 
1 1 1 10 6  25 o 129.0917 2.125460  166.9895       3.877466  159.6223       7.754931  174.3567       7.754931  126.2382 3.071547  131.9451 2.938695  -5.706924      4.250921 
1 1 1 10 6  26 o 32.87972 6.880213  11.05078       3.505875  7.819556       7.011751  14.28200       7.011751  28.97942 9.977928  36.78003 9.475774  -7.800608      13.76043 
1 1 1 10 6  27 o 48.80904 5.368830  24.78347       3.538188  30.43811       7.076375  19.12883       7.076375  54.93790 6.440340  42.68018 8.591820  12.25772       10.73766 
1 1 1 10 6  28 o 122.0162 2.780920  149.7348       4.782208  135.4851       9.564416  163.9845       9.564416  116.1769 4.116315  127.8554 3.740324  -11.67853      5.561841 
1 1 1 10 6  29 o 29.52311 7.765760  7.092531       4.329836  6.817877       8.659673  7.367185       8.659673  29.27111 10.96378  29.77510 11.00108  -0.5039883     15.53152 
1 1 1 10 6  30 o 45.09762 7.218741  21.66534       4.685271  29.59799       9.370542  13.73269       9.370542  53.77448 8.712815  36.42076 11.51207  17.35372       14.43748 
1 1 1 10 6  31 o 22.91137 7.430151  -9.806757      5.703105  -18.74108      11.40621  -0.8724298     11.40621  19.29194 9.368906  26.53080 11.53483  -7.238857      14.86030 
1 1 1 10 6  32 o 101.0325 4.187757  103.9645       5.961604  114.0621       11.92321  93.86698       11.92321  106.0297 5.622581  96.03529 6.207721  9.994385       8.375513 
1 1 1 10 6  33 o 126.6653 4.002481  164.5177       7.076375  194.4872       14.15275  134.5481       14.15275  138.4955 5.109463  114.8350 6.162210  23.66046       8.004963 
1 1 1 10 6  34 o 57.56123 10.43197  36.28662       11.56777  36.28662       11.56777  ?              ?         57.56123 10.43197  ?        ?         ?              ?        
1 1 1 10 6  35 o 53.59197 12.46384  33.12002       13.11876  33.12002       13.11876  ?              ?         53.59197 12.46384  ?        ?         ?              ?        
1 1 1 10 6  36 o 54.40026 14.08760  35.93118       15.44524  35.93118       15.44524  ?              ?         54.40026 14.08760  ?        ?         ?              ?        
1 1 1 10 6  37 o 25.93481 12.38604  -16.05917      17.86865  -16.05917      17.86865  ?              ?         25.93481 12.38604  ?        ?         ?              ?        
1 1 1 10 6  38 o 77.76019 12.46610  71.70080       19.38733  71.70080       19.38733  ?              ?         77.76019 12.46610  ?        ?         ?              ?        
1 1 1 10 7  0  o 416.1698 4.317933  1732.872       35.93118  1732.872       35.93118  1732.872       35.93118  416.1698 4.317933  416.1698 4.317933  0.000000       0.000000 
1 1 1 10 7  1  o 576.5106 2.878223  3325.525       23.45867  3424.157       46.91733  3226.892       46.91733  585.0649 4.009583  567.9564 4.130364  17.10858       5.756446 
1 1 1 10 7  2  o 676.0825 3.323741  4572.938       31.77906  4562.840       63.55812  4583.035       63.55812  675.3357 4.705669  676.8292 4.695285  -1.493530      6.647482 
1 1 1 10 7  3  o 455.3871 2.328576  2074.541       14.99287  2022.777       29.98573  2126.305       29.98573  449.7036 3.333945  461.0706 3.251751  -11.36707      4.657153 
1 1 1 10 7  4  o 268.8712 1.491385  722.9858       5.670794  727.1540       11.34159  718.8176       11.34159  269.6464 2.103048  268.0961 2.115209  1.550262       2.982771 
1 1 1 10 7  5  o 951.2422 4.609384  9056.290       62.00714  8995.946       124.0143  9116.633       124.0143  948.0704 6.540352  954.4139 6.496881  -6.343506      9.218767 
1 1 1 10 7  6  o 359.6143 1.900859  1293.943       9.661352  1241.888       19.32270  1345.998       19.32270  352.3767 2.741768  366.8519 2.633583  -14.47525      3.801717 
1 1 1 10 7  7  o 431.8391 2.230155  1865.287       13.61960  1878.083       27.23919  1852.492       27.23919  433.3206 3.143077  430.3575 3.164717  2.963074       4.460310 
1 1 1 10 7  8  o 155.0171 1.092056  240.5160       2.391104  254.3617       4.782208  226.6702       4.782208  159.4829 1.499285  150.5512 1.588233  8.931778       2.184111 
1 1 1 10 7  9  o 612.5103 3.051661  3753.774       26.43139  3691.702       52.86278  3815.846       52.86278  607.4433 4.351253  617.5773 4.279851  -10.13397      6.103321 
1 1 1 10 7  10 o 649.7305 3.344375  4224.435       30.72892  4266.278       61.45783  4182.590       61.45783  652.9506 4.706162  646.5103 4.753043  6.440308       6.688751 
1 1 1 10 7  11 o 299.4570 1.778610  897.2294       7.528745  865.2241       15.05749  929.2347       15.05749  294.1131 2.559813  304.8008 2.470054  -10.68774      3.557220 
1 1 1 10 7  12 o 58.47227 1.510179  34.28326       1.244020  30.82585       2.488041  37.74067       2.488041  55.51583 2.240839  61.42873 2.025144  -5.912899      3.020359 
1 1 1 10 7  13 o 449.5090 2.328561  2024.700       14.76668  1861.862       29.53336  2187.537       29.53336  431.3961 3.422998  467.6218 3.157826  -36.22562      4.657122 
1 1 1 10 7  14 o 374.2178 2.182822  1401.042       11.55162  1387.616       23.10323  1414.467       23.10323  372.4240 3.101738  376.0117 3.072143  -3.587677      4.365643 
1 1 1 10 7  15 o 77.96948 1.321008  60.87621       1.454050  56.70794       2.908099  65.04449       2.908099  75.29646 1.931100  80.64249 1.803081  -5.346031      2.642016 
1 1 1 10 7  16 o 167.5436 1.234361  280.7931       2.924255  286.6093       5.848510  274.9770       5.848510  169.2793 1.727473  165.8079 1.763641  3.471436       2.468723 
1 1 1 10 7  17 o 68.05389 1.700953  46.73961       1.615611  55.41545       3.231221  38.06379       3.231221  74.42813 2.170699  61.67966 2.619357  12.74847       3.401906 
1 1 1 10 7  18 o 190.5782 1.468754  363.3670       3.958246  368.6501       7.916492  358.0839       7.916492  191.9642 2.061971  189.1921 2.092183  2.772110       2.937508 
1 1 1 10 7  19 o 95.29145 1.441008  90.94273       1.938733  84.91650       3.877466  96.96896       3.877466  92.12945 2.104357  98.45345 1.969187  -6.324005      2.882016 
1 1 1 10 7  20 o 194.9640 1.482795  380.3632       4.087495  389.4591       8.174990  371.2673       8.174990  197.2967 2.071751  192.6312 2.121927  4.665421       2.965591 
1 1 1 10 7  21 o 103.4697 2.341011  107.2119       3.425095  105.1762       6.850189  109.2476       6.850189  102.4860 3.342013  104.4534 3.279065  -1.967407      4.682021 
1 1 1 10 7  22 o 243.3233 2.234859  592.9453       7.690307  596.3219       15.38061  589.5687       15.38061  244.0172 3.151543  242.6295 3.169568  1.387726       4.469719 
1 1 1 10 7  23 f 170.7364 1.947315  291.8762       4.701427  286.9001       9.402855  296.8523       9.402855  169.2791 2.777322  172.1936 2.730314  -2.914474      3.894629 
1 1 1 10 7  24 o 246.6611 1.968395  609.1014       6.866345  606.8234       13.73269  611.3794       13.73269  246.1993 2.788937  247.1229 2.778515  -0.9235535     3.936790 
1 1 1 10 7  25 o 88.90518 2.502629  79.69807       3.118129  91.99288       6.236257  67.40327       6.236257  95.81975 3.254161  81.99062 3.803031  13.82912       5.005258 
1 1 1 10 7  26 o 124.4582 2.212328  155.2117       3.893622  152.9660       7.787243  157.4574       7.787243  123.5560 3.151301  125.3604 3.105942  -1.804375      4.424655 
1 1 1 10 7  27 o 115.7352 2.794302  134.4027       4.572178  130.6060       9.144357  138.1993       9.144357  114.0950 4.007343  117.3755 3.895343  -3.280495      5.588604 
1 1 1 10 7  28 o 210.3217 1.961538  443.2589       5.832355  456.7654       11.66471  429.7524       11.66471  213.5326 2.731365  207.1107 2.816056  6.421844       3.923076 
1 1 1 10 7  29 o 315.4370 2.187566  997.6718       9.758288  988.0752       19.51658  1007.269       19.51658  313.9158 3.108569  316.9582 3.078731  -3.042389      4.375133 
1 1 1 10 7  30 o 26.60627 7.847171  1.066303       5.056861  5.880823       10.11372  -3.748217      10.11372  29.73675 11.67151  23.47579 10.49229  6.260956       15.69434 
1 1 1 10 7  31 f 196.0896 2.214172  386.0178       6.139321  393.4335       12.27864  378.6022       12.27864  197.9805 3.100973  194.1987 3.161361  3.781769       4.428344 
1 1 1 10 7  32 o 33.07604 13.07049  7.884180       12.76332  7.884180       12.76332  ?              ?         33.07604 13.07049  ?        ?         ?              ?        
1 1 1 10 7  33 o 150.9729 3.700306  231.5009       7.900336  230.0953       15.80067  232.9064       15.80067  150.5074 5.249134  151.4385 5.216863  -0.9310303     7.400613 
1 1 1 10 7  34 o 58.32365 12.29557  38.51616       13.89425  38.51616       13.89425  ?              ?         58.32365 12.29557  ?        ?         ?              ?        
1 1 1 10 7  35 o 114.4221 4.452346  135.2912       7.189467  125.4683       14.37893  145.1142       14.37893  110.1297 6.528184  118.7145 6.056100  -8.584808      8.904692 
1 1 1 10 7  36 o 43.45646 16.16942  22.23080       18.77340  22.23080       18.77340  ?              ?         43.45646 16.16942  ?        ?         ?              ?        
1 1 1 10 7  37 o 33.57807 14.80912  3.522031       19.38733  3.522031       19.38733  ?              ?         33.57807 14.80912  ?        ?         ?              ?        
1 1 1 10 8  0  o 641.1078 6.324135  4112.990       81.07134  4112.990       81.07134  4112.990       81.07134  641.1078 6.324135  641.1078 6.324135  0.000000       0.000000 
1 1 1 10 8  1  o 298.2270 1.633482  890.0722       6.882501  935.7617       13.76500  844.3828       13.76500  305.8871 2.250013  290.5668 2.368647  15.32037       3.266963 
1 1 1 10 8  2  o 566.6206 2.810606  3211.624       22.52161  3189.183       45.04323  3234.065       45.04323  564.6404 3.988665  568.6008 3.960883  -3.960449      5.621213 
1 1 1 10 8  3  o 458.0203 2.329951  2098.484       15.08980  2057.254       30.17961  2139.715       30.17961  453.5193 3.327268  462.5212 3.262511  -9.001862      4.659902 
1 1 1 10 8  4  o 26.82185 2.952213  7.512589       1.050147  5.105330       2.100294  9.919850       2.100294  22.15156 4.872626  31.49215 3.334631  -9.340586      5.904427 
1 1 1 10 8  5  o 84.89204 1.138081  72.39552       1.357113  82.07302       2.714226  62.71801       2.714226  90.59193 1.498051  79.19215 1.713696  11.39978       2.276161 
1 1 1 10 8  6  o 715.9420 3.521741  5128.756       35.65653  5086.363       71.31306  5171.150       71.31306  712.9813 5.001047  718.9026 4.959855  -5.921387      7.043482 
1 1 1 10 8  7  o 508.6536 2.591933  2588.208       18.64415  2615.609       37.28830  2560.808       37.28830  511.3470 3.646085  505.9601 3.684905  5.386932       5.183866 
1 1 1 10 8  8  o 183.0678 1.206627  335.5785       3.118129  312.0067       6.236257  359.1502       6.236257  176.6298 1.765347  189.5058 1.645400  -12.87599      2.413254 
1 1 1 10 8  9  o 79.29341 1.688686  62.96035       1.890265  67.30634       3.780529  58.61435       3.780529  82.03386 2.304249  76.55296 2.469225  5.480904       3.377371 
1 1 1 10 8  10 o 229.1336 1.472794  525.5743       4.766051  494.0538       9.532103  557.0948       9.532103  222.2554 2.144403  236.0118 2.019413  -13.75641      2.945589 
1 1 1 10 8  11 o 274.1818 1.633886  752.0829       6.333194  729.0605       12.66639  775.1054       12.66639  269.9835 2.345771  278.3802 2.275016  -8.396759      3.267773 
1 1 1 10 8  12 o 153.4173 1.358542  235.7822       2.940411  216.8473       5.880823  254.7172       5.880823  147.2463 1.996934  159.5884 1.842497  -12.34213      2.717083 
1 1 1 10 8  13 o 205.9654 1.459485  424.4371       4.249056  439.8985       8.498112  408.9757       8.498112  209.7188 2.026073  202.2120 2.101288  7.506790       2.918970 
1 1 1 10 8  14 f 143.2773 1.226817  206.0873       2.471884  180.9484       4.943769  231.2262       4.943769  134.5045 1.837771  152.0501 1.625704  -17.54561      2.453633 
1 1 1 10 8  15 o 252.6223 1.945267  638.6348       6.947125  618.5850       13.89425  658.6845       13.89425  248.6540 2.793893  256.5907 2.707474  -7.936646      3.890534 
1 1 1 10 8  16 o 123.8839 1.789100  153.5476       3.134285  155.4864       6.268569  151.6089       6.268569  124.6663 2.514138  123.1014 2.546100  1.564957       3.578200 
1 1 1 10 8  17 o 349.8324 2.655896  1225.619       13.13492  1263.828       26.26983  1187.409       26.26983  355.2935 3.696920  344.3713 3.814172  10.92215       5.311791 
1 1 1 10 8  18 o 269.2654 2.299574  725.8131       8.756610  730.5146       17.51322  721.1117       17.51322  270.1384 3.241528  268.3923 3.262615  1.746033       4.599148 
1 1 1 10 8  19 o 216.3547 1.974913  468.5110       6.042384  463.1956       12.08477  473.8263       12.08477  215.1263 2.808761  217.5831 2.777046  -2.456772      3.949826 
1 1 1 10 8  20 o 55.71600 3.038797  33.00693       2.181074  17.61016       4.362149  48.40370       4.362149  41.89881 5.205576  69.53319 3.136739  -27.63438      6.077595 
1 1 1 10 8  21 o 159.7768 2.171900  256.0420       4.895300  235.1683       9.790600  276.9157       9.790600  153.2446 3.194435  166.3089 2.943499  -13.06429      4.343800 
1 1 1 10 8  22 o 133.0034 2.196720  178.4280       4.087495  148.4100       8.174990  208.4461       8.174990  121.7187 3.358148  144.2881 2.832870  -22.56939      4.393440 
1 1 1 10 8  23 o 93.87177 2.631061  88.35774       3.489719  84.04408       6.979438  92.67142       6.979438  91.57412 3.810814  96.16940 3.628721  -4.595284      5.262121 
1 1 1 10 8  24 o 59.48774 3.816200  36.35124       3.101973  47.04658       6.203945  25.65590       6.203945  68.47727 4.529931  50.49820 6.142739  17.97907       7.632399 
1 1 1 10 8  25 o 46.97488 5.375943  22.65086       3.489719  24.23416       6.979438  21.06756       6.979438  48.99402 7.122746  44.95573 8.054163  4.038284       10.75189 
1 1 1 10 8  26 o 143.4235 2.031152  206.0550       4.119807  205.5703       8.239614  206.5397       8.239614  143.2545 2.875865  143.5925 2.869097  -0.3379364     4.062305 
1 1 1 10 8  27 f 154.0463 2.389308  238.4641       5.186110  214.9732       10.37222  261.9551       10.37222  146.4216 3.541902  161.6709 3.207819  -15.24930      4.778615 
1 1 1 10 8  28 o 118.5240 2.901771  141.1075       4.862988  137.9732       9.725976  144.2417       9.725976  117.2018 4.149245  119.8462 4.057692  -2.644432      5.803542 
1 1 1 10 8  29 o 24.29375 6.998278  2.471884       3.796685  3.715904       7.593370  1.227864       7.593370  25.32367 10.05797  23.26382 9.733489  2.059851       13.99656 
1 1 1 10 8  30 o 30.40633 7.585300  1.324801       5.315359  -16.15611      10.63072  18.80571       10.63072  19.05782 9.207723  41.75485 12.05674  -22.69703      15.17060 
1 1 1 10 8  31 o 111.8615 3.462480  126.3892       5.476921  124.2728       10.95384  128.5057       10.95384  110.9155 4.937921  112.8076 4.855101  -1.892036      6.924959 
1 1 1 10 8  32 o 158.9081 2.998184  254.8787       6.737096  250.6135       13.47419  259.1440       13.47419  157.5660 4.275730  160.2501 4.204114  -2.684082      5.996368 
1 1 1 10 8  33 o 116.9325 4.634613  140.6551       7.641840  128.6026       15.28368  152.7075       15.28368  111.7789 6.836566  122.0861 6.259385  -10.30719      9.269225 
1 1 1 10 8  34 o 81.33054 10.01183  70.76376       16.28536  70.76376       16.28536  ?              ?         81.33054 10.01183  ?        ?         ?              ?        
1 1 1 10 8  35 o 24.00500 11.47658  -16.18842      15.44524  -16.18842      15.44524  ?              ?         24.00500 11.47658  ?        ?         ?              ?        
1 1 1 10 8  36 o 32.95473 14.79193  -0.1292489     20.29207  -0.1292489     20.29207  ?              ?         32.95473 14.79193  ?        ?         ?              ?        
1 1 1 10 8  37 o 56.47097 17.25896  44.39698       21.29375  44.39698       21.29375  ?              ?         56.47097 17.25896  ?        ?         ?              ?        
1 1 1 10 9  0  o 612.6914 5.968594  3756.424       73.12254  3756.424       73.12254  3756.424       73.12254  612.6914 5.968594  612.6914 5.968594  0.000000       0.000000 
1 1 1 10 9  1  o 682.5352 3.364839  4662.895       32.45762  4467.099       64.91524  4858.691       64.91524  668.1920 4.857529  696.8785 4.657572  -28.68652      6.729678 
1 1 1 10 9  2  o 207.3552 1.234129  429.9948       3.618968  432.5960       7.237936  427.3936       7.237936  207.9824 1.740035  206.7280 1.750594  1.254425       2.468259 
1 1 1 10 9  3  o 496.0346 2.506967  2461.997       17.57784  2550.338       35.15569  2373.655       35.15569  504.9394 3.481179  487.1298 3.608452  17.80954       5.013934 
1 1 1 10 9  4  o 477.5397 2.411961  2281.404       16.28536  2337.207       32.57071  2225.601       32.57071  483.3825 3.369041  471.6970 3.452504  11.68558       4.823922 
1 1 1 10 9  5  o 169.4461 1.139428  287.1425       2.730382  284.8645       5.460764  289.4205       5.460764  168.7739 1.617775  170.1183 1.604990  -1.344406      2.278857 
1 1 1 10 9  6  o 478.2393 2.448733  2287.979       16.56001  2251.644       33.12002  2324.314       33.12002  474.4404 3.490430  482.0381 3.435415  -7.597687      4.897467 
1 1 1 10 9  7  o 716.4114 3.519357  5137.593       35.64037  5316.813       71.28075  4958.374       71.28075  728.9195 4.889480  703.9032 5.063249  25.01630       7.038715 
1 1 1 10 9  8  o 351.1748 1.890767  1233.826       9.386698  1194.744       18.77340  1272.907       18.77340  345.6104 2.715977  356.7392 2.631249  -11.12878      3.781534 
1 1 1 10 9  9  o 43.96300 1.622239  19.41964       1.001679  22.03693       2.003357  16.80235       2.003357  46.93969 2.133969  40.98631 2.443935  5.953388       3.244479 
1 1 1 10 9  10 o 167.0399 1.259440  279.2098       2.972723  292.2963       5.945447  266.1234       5.945447  170.9571 1.738871  163.1228 1.822384  7.834335       2.518880 
1 1 1 10 9  11 o 210.0521 1.359709  441.2879       4.039027  444.9715       8.078053  437.6043       8.078053  210.9289 1.914876  209.1753 1.930930  1.753647       2.719419 
1 1 1 10 9  12 o 47.10888 1.821441  22.61855       1.179396  28.72556       2.358792  16.51154       2.358792  53.59068 2.200748  40.62707 2.902980  12.96361       3.642882 
1 1 1 10 9  13 o 67.37858 1.593974  45.41482       1.518674  44.59085       3.037348  46.23878       3.037348  66.76714 2.274583  67.99002 2.233672  -1.222885      3.187949 
1 1 1 10 9  14 o 267.0494 2.157056  713.7767       8.142678  738.8187       16.28536  688.7348       16.28536  271.7381 2.996517  262.3608 3.103618  9.377289       4.314111 
1 1 1 10 9  15 o 457.3167 3.220680  2094.591       20.82522  2045.428       41.65044  2143.754       41.65044  451.9415 4.607946  462.6919 4.500884  -10.75034      6.441360 
1 1 1 10 9  16 o 87.15699 2.255407  76.04680       2.778851  78.55099       5.557701  73.54260       5.557701  88.59359 3.136627  85.72039 3.241762  2.873199       4.510815 
1 1 1 10 9  17 o 66.45840 2.854918  44.25158       2.681914  45.85103       5.363828  42.65212       5.363828  67.66174 3.963708  65.25505 4.109895  2.406693       5.709835 
1 1 1 10 9  18 o 226.1389 2.010883  511.8578       6.430130  502.2610       12.86026  521.4545       12.86026  224.0170 2.870376  228.2608 2.817011  -4.243729      4.021767 
1 1 1 10 9  19 o 102.3686 2.125632  105.0793       3.069660  113.6097       6.139321  96.54890       6.139321  106.5351 2.881360  98.20207 3.125861  8.333054       4.251264 
1 1 1 10 9  20 o 188.2538 1.993178  355.0627       5.299203  333.6559       10.59841  376.4696       10.59841  182.5682 2.902588  193.9395 2.732400  -11.37128      3.986355 
1 1 1 10 9  21 o 81.28447 3.406810  67.09631       3.845154  81.68527       7.690307  52.50735       7.690307  90.25849 4.260157  72.31046 5.317562  17.94804       6.813619 
1 1 1 10 9  22 f 36.59900 7.037130  14.00734       3.796685  10.69534       7.593370  17.31935       7.593370  32.66606 10.36695  40.53194 9.518991  -7.865883      14.07426 
1 1 1 10 9  23 o 57.98567 4.340208  34.13786       3.505875  40.87495       7.011751  27.40076       7.011751  63.79494 5.495538  52.17639 6.719275  11.61855       8.680415 
1 1 1 10 9  24 o 130.1149 2.192144  169.8976       4.022871  155.5187       8.045741  184.2766       8.045741  124.5895 3.228901  135.6404 2.965835  -11.05095      4.384287 
1 1 1 10 9  25 o 98.58311 2.973031  97.66368       4.135963  90.28033       8.271927  105.0470       8.271927  94.83838 4.361065  102.3278 4.041875  -7.489456      5.946061 
1 1 1 10 9  26 o 104.4928 2.736944  109.6192       4.039027  103.0437       8.078053  116.1947       8.078053  101.3464 3.985367  107.6392 3.752374  -6.292809      5.473889 
1 1 1 10 9  27 o 106.0606 2.827941  113.3351       4.216744  127.4394       8.433488  99.23081       8.433488  112.7097 3.741242  99.41141 4.241710  13.29832       5.655882 
1 1 1 10 9  28 o 102.2924 3.294607  105.2570       4.766051  104.7885       9.532103  105.7256       9.532103  102.0634 4.669698  102.5214 4.648835  -0.4580307     6.589214 
1 1 1 10 9  29 f 75.60745 4.246003  57.80655       4.539866  57.22493       9.079732  58.38817       9.079732  75.22282 6.035224  75.99209 5.974130  -0.7692642     8.492005 
1 1 1 10 9  30 o 108.9080 3.794781  120.0883       5.832355  128.9904       11.66471  111.1863       11.66471  112.9949 5.161606  104.8211 5.564106  8.173889       7.589562 
1 1 1 10 9  31 o 104.7951 3.952360  111.4933       5.848510  104.4654       11.69702  118.5212       11.69702  101.4419 5.765380  108.1482 5.407865  -6.706345      7.904721 
1 1 1 10 9  32 o 93.36250 5.145331  90.31264       6.704784  73.99497       13.40957  106.6303       13.40957  84.62362 7.923065  102.1014 6.566792  -17.47776      10.29066 
1 1 1 10 9  33 o 25.14046 11.26615  -3.425095      11.72933  -3.425095      11.72933  ?              ?         25.14046 11.26615  ?        ?         ?              ?        
1 1 1 10 9  34 o 20.79808 10.25037  -29.85648      15.38061  -29.85648      15.38061  ?              ?         20.79808 10.25037  ?        ?         ?              ?        
1 1 1 10 9  35 o 93.66878 9.089761  93.99623       17.02854  93.99623       17.02854  ?              ?         93.66878 9.089761  ?        ?         ?              ?        
1 1 1 10 9  36 o 66.65153 15.23342  56.09401       19.87201  56.09401       19.87201  ?              ?         66.65153 15.23342  ?        ?         ?              ?        
1 1 1 10 10 0  o 253.4297 2.939756  642.5930       14.89593  642.5930       14.89593  642.5930       14.89593  253.4297 2.939756  253.4297 2.939756  0.000000       0.000000 
1 1 1 10 10 1  o 266.5128 1.496653  710.5779       5.638482  734.9736       11.27696  686.1822       11.27696  271.0896 2.079933  261.9359 2.152618  9.153687       2.993307 
1 1 1 10 10 2  o 165.7065 1.110463  274.6861       2.601133  284.2182       5.202266  265.1540       5.202266  168.5827 1.542942  162.8304 1.597450  5.752396       2.220927 
1 1 1 10 10 3  o 409.0505 2.109184  1673.918       12.19786  1719.850       24.39572  1627.986       24.39572  414.6649 2.941619  403.4360 3.023493  11.22891       4.218369 
1 1 1 10 10 4  o 276.9005 1.506936  767.1889       5.896979  800.3089       11.79396  734.0688       11.79396  282.8809 2.084615  270.9200 2.176650  11.96097       3.013872 
1 1 1 10 10 5  o 486.3209 2.473684  2365.965       17.01238  2341.763       34.02476  2390.167       34.02476  483.8326 3.516171  488.8092 3.480373  -4.976563      4.947368 
1 1 1 10 10 6  f 368.4227 1.967041  1358.195       10.24297  1411.236       20.48594  1305.155       20.48594  375.6210 2.726943  361.2243 2.835626  14.39664       3.934082 
1 1 1 10 10 7  o 439.3600 2.292117  1931.834       14.23353  2008.915       28.46706  1854.754       28.46706  448.1319 3.176192  430.5880 3.305603  17.54388       4.584234 
1 1 1 10 10 8  o 127.8990 1.071868  163.5967       1.938733  164.5338       3.877466  162.6597       3.877466  128.2653 1.511502  127.5327 1.520185  0.7326584      2.143736 
1 1 1 10 10 9  o 226.7140 1.360559  514.0712       4.362149  510.0160       8.724298  518.1263       8.724298  225.8196 1.931696  227.6083 1.916516  -1.788681      2.721118 
1 1 1 10 10 10 o 596.5482 3.215420  3561.565       27.12610  3590.565       54.25220  3532.565       54.25220  598.9788 4.528725  594.1175 4.565781  4.861328       6.430840 
1 1 1 10 10 11 o 209.8810 1.567699  440.6094       4.652959  435.5363       9.305918  445.6824       9.305918  208.6725 2.229791  211.0895 2.204258  -2.417084      3.135398 
1 1 1 10 10 12 o 352.0303 2.253064  1240.256       11.21234  1199.947       22.42468  1280.565       22.42468  346.3050 3.237706  357.7556 3.134078  -11.45059      4.506128 
1 1 1 10 10 13 f 209.5773 1.777050  439.3976       5.266891  437.0550       10.53378  441.7403       10.53378  209.0184 2.519821  210.1362 2.506418  -1.117798      3.554100 
1 1 1 10 10 14 o 354.8152 2.531627  1260.306       12.69870  1221.143       25.39740  1299.468       25.39740  349.2964 3.635508  360.3339 3.524148  -11.03741      5.063254 
1 1 1 10 10 15 o 232.5198 1.926058  540.9872       6.333194  547.2073       12.66639  534.7671       12.66639  233.8574 2.708144  231.1823 2.739481  2.675095       3.852116 
1 1 1 10 10 16 o 205.2696 1.884070  422.0783       5.460764  394.7906       10.92153  449.3660       10.92153  198.6228 2.749314  211.9164 2.576848  -13.29356      3.768139 
1 1 1 10 10 17 o 252.2624 2.246510  637.0676       8.013429  649.0231       16.02686  625.1121       16.02686  254.6320 3.147063  249.8927 3.206748  4.739319       4.493021 
1 1 1 10 10 18 o 45.91438 5.215936  21.97231       3.215065  27.95007       6.430130  15.99454       6.430130  52.75341 6.094517  39.07536 8.466453  13.67805       10.43187 
1 1 1 10 10 19 f 33.12505 6.404583  11.19618       3.279690  16.60848       6.559380  5.783886       6.559380  39.82996 8.486238  26.42013 9.594714  13.40983       12.80917 
1 1 1 10 10 20 o 148.6995 1.961212  221.5164       4.119807  209.6093       8.239614  233.4234       8.239614  144.6958 2.847220  152.7033 2.697917  -8.007462      3.922425 
1 1 1 10 10 21 o 184.4383 2.409965  340.8293       6.284725  348.8427       12.56945  332.8158       12.56945  186.6107 3.367828  182.2659 3.448109  4.344772       4.819930 
1 1 1 10 10 22 o 198.7555 2.520303  396.0831       7.076375  417.4415       14.15275  374.7247       14.15275  204.1286 3.466626  193.3825 3.659263  10.74606       5.040606 
1 1 1 10 10 23 o 51.67136 4.298438  27.35229       3.053504  20.03357       6.107008  34.67101       6.107008  44.58938 6.848053  58.75335 5.197158  -14.16397      8.596876 
1 1 1 10 10 24 o 96.78542 3.151714  94.02853       4.313681  95.15947       8.627361  92.89761       8.627361  97.36967 4.430210  96.20118 4.484021  1.168488       6.303428 
1 1 1 10 10 25 o 86.01338 3.732854  75.28745       4.459085  91.54050       8.918171  59.03442       8.918171  95.46135 4.671090  76.56541 5.823891  18.89594       7.465707 
1 1 1 10 10 26 o 62.26093 5.053391  39.40475       4.410617  45.33403       8.821234  33.47546       8.821234  67.02258 6.580793  57.49927 7.670735  9.523304       10.10678 
1 1 1 10 10 27 o 107.4506 3.259292  117.9557       4.830676  88.21235       9.661352  147.6991       9.661352  93.61012 5.160420  121.2911 3.982712  -27.68099      6.518584 
1 1 1 10 10 28 o 66.79224 4.126135  45.07554       3.893622  47.36971       7.787243  42.78137       7.787243  68.50964 5.683320  65.07485 5.983297  3.434784       8.252271 
1 1 1 10 10 29 o 100.4691 3.379079  101.7512       4.798364  105.7256       9.596727  97.77676       9.596727  102.4470 4.683753  98.49115 4.871873  3.955849       6.758157 
1 1 1 10 10 30 o 117.6406 3.283329  139.6049       5.460764  135.6467       10.92153  143.5632       10.92153  115.9583 4.709249  119.3230 4.576457  -3.364685      6.566657 
1 1 1 10 10 31 o 149.4442 3.115506  225.6847       6.575536  212.2266       13.15107  239.1427       13.15107  144.9415 4.536682  153.9469 4.271302  -9.005386      6.231011 
1 1 1 10 10 32 o 21.45331 9.869926  -6.333194      9.790600  -6.333194      9.790600  ?              ?         21.45331 9.869926  ?        ?         ?              ?        
1 1 1 10 10 33 o 18.92534 9.222353  -18.57952      11.27696  -18.57952      11.27696  ?              ?         18.92534 9.222353  ?        ?         ?              ?        
1 1 1 10 10 34 o 58.32322 11.79753  38.80697       13.28032  38.80697       13.28032  ?              ?         58.32322 11.79753  ?        ?         ?              ?        
1 1 1 10 10 35 o 55.24066 13.42079  36.60974       14.70206  36.60974       14.70206  ?              ?         55.24066 13.42079  ?        ?         ?              ?        
1 1 1 10 10 36 o 35.66876 14.76615  10.56609       17.19010  10.56609       17.19010  ?              ?         35.66876 14.76615  ?        ?         ?              ?        
1 1 1 10 11 0  o 329.6000 3.486006  1086.918       22.97398  1086.918       22.97398  1086.918       22.97398  329.6000 3.486006  329.6000 3.486006  0.000000       0.000000 
1 1 1 10 11 1  o 318.9846 1.658258  1017.706       7.480277  1028.724       14.96055  1006.687       14.96055  320.7117 2.332399  317.2575 2.357794  3.454224       3.316516 
1 1 1 10 11 2  o 353.1734 1.845366  1248.286       9.208981  1308.063       18.41796  1188.508       18.41796  361.6364 2.546475  344.7105 2.671511  16.92584       3.690733 
1 1 1 10 11 3  o 193.9989 1.215264  376.8412       3.328158  402.9010       6.656316  350.7814       6.656316  200.7153 1.658149  187.2824 1.777080  13.43295       2.430529 
1 1 1 10 11 4  o 556.3663 2.763801  3096.997       21.74612  3090.534       43.49224  3103.459       43.49224  555.7855 3.912683  556.9471 3.904522  -1.161621      5.527602 
1 1 1 10 11 5  o 238.0636 1.416232  566.9825       4.766051  586.0143       9.532103  547.9506       9.532103  242.0609 1.968948  234.0664 2.036196  7.994446       2.832464 
1 1 1 10 11 6  o 150.1711 1.126532  225.6200       2.391104  234.3928       4.782208  216.8473       4.782208  153.0920 1.561874  147.2502 1.623838  5.841858       2.253064 
1 1 1 10 11 7  o 72.40537 1.308998  53.26668       1.308645  40.03483       2.617289  66.49854       2.617289  63.26803 2.068414  81.54272 1.604858  -18.27469      2.617996 
1 1 1 10 11 8  o 304.0086 1.736385  924.5172       7.464122  943.4197       14.92824  905.6144       14.92824  307.1175 2.430380  300.8997 2.480601  6.217773       3.472770 
1 1 1 10 11 9  o 88.08807 1.297511  77.63010       1.615611  80.39278       3.231221  74.86740       3.231221  89.65622 1.802006  86.51993 1.867328  3.136292       2.595022 
1 1 1 10 11 10 o 98.23947 1.245082  96.56506       1.728703  92.57450       3.457407  100.5556       3.457407  96.20844 1.796832  100.2705 1.724040  -4.062080      2.490164 
1 1 1 10 11 11 o 104.4885 1.455650  109.2799       2.148762  115.0315       4.297524  103.5283       4.297524  107.2407 2.003682  101.7362 2.112092  5.504501       2.911301 
1 1 1 10 11 12 f 196.3348 1.496078  385.6947       4.152120  372.3013       8.304239  399.0881       8.304239  192.9239 2.152206  199.7456 2.078704  -6.821747      2.992157 
1 1 1 10 11 13 o 232.3802 2.021949  540.5510       6.640160  563.9451       13.28032  517.1570       13.28032  237.4138 2.796872  227.3466 2.920721  10.06714       4.043897 
1 1 1 10 11 14 o 327.4250 2.477324  1073.121       11.47084  1063.007       22.94167  1083.235       22.94167  325.8806 3.519951  328.9694 3.486901  -3.088837      4.954648 
1 1 1 10 11 15 o 409.9319 2.962488  1683.208       17.17394  1668.021       34.34789  1698.395       34.34789  408.0796 4.208478  411.7843 4.170616  -3.704681      5.924975 
1 1 1 10 11 16 o 127.7087 2.025801  163.4513       3.651280  175.4876       7.302560  151.4150       7.302560  132.4211 2.757325  122.9963 2.968610  9.424820       4.051603 
1 1 1 10 11 17 o 234.5543 2.121396  551.1817       7.027907  519.0958       14.05581  583.2678       14.05581  227.7145 3.086280  241.3941 2.911383  -13.67957      4.242791 
1 1 1 10 11 18 o 80.50584 2.622843  65.10911       2.972723  72.21780       5.945447  58.00043       5.945447  84.92086 3.500581  76.09083 3.906809  8.830032       5.245687 
1 1 1 10 11 19 o 124.2865 2.235002  154.7432       3.925934  161.0764       7.851868  148.4100       7.851868  126.8343 3.095325  121.7387 3.224887  5.095642       4.470004 
1 1 1 10 11 20 o 120.1607 2.567088  144.6780       4.362149  146.1805       8.724298  143.1754       8.724298  120.7859 3.611473  119.5355 3.649251  1.250427       5.134176 
1 1 1 10 11 21 o 294.0316 2.659491  866.8720       11.05078  904.8712       22.10155  828.8729       22.10155  300.4933 3.677545  287.5698 3.842815  12.92352       5.318982 
1 1 1 10 11 22 o 53.25365 5.315026  28.72556       3.974402  24.81578       7.948804  32.63534       7.948804  49.58274 8.015697  56.92455 6.981878  -7.341805      10.63005 
1 1 1 10 11 23 o 76.46681 3.317276  58.88901       3.570500  65.43223       7.140999  52.34579       7.140999  80.74529 4.421929  72.18834 4.946090  8.556946       6.634551 
1 1 1 10 11 24 o 202.7457 2.063269  411.8838       5.913135  426.4566       11.82627  397.3109       11.82627  206.3395 2.865731  199.1518 2.969159  7.187729       4.126539 
1 1 1 10 11 25 o 137.9573 2.444146  190.8521       4.766051  197.9769       9.532103  183.7272       9.532103  140.5396 3.391252  135.3751 3.520627  5.164536       4.888292 
1 1 1 10 11 26 o 230.9570 2.270653  534.7025       7.415653  543.8146       14.83131  525.5905       14.83131  232.9297 3.183644  228.9844 3.238497  3.945343       4.541306 
1 1 1 10 11 27 o 206.8050 2.292548  428.9124       6.704784  425.6488       13.40957  432.1758       13.40957  206.0159 3.254498  207.5940 3.229759  -1.578079      4.585095 
1 1 1 10 11 28 o 60.14389 6.896085  37.23983       5.864666  36.51280       11.72933  37.96685       11.72933  59.53948 9.850046  60.74829 9.654044  -1.208809      13.79217 
1 1 1 10 11 29 o 63.07030 7.532779  43.26606       6.333194  28.75787       12.66639  57.77424       12.66639  51.14924 12.47594  74.99136 8.445232  -23.84211      15.06556 
1 1 1 10 11 30 o 99.11983 4.504046  100.4587       6.268569  114.0298       12.53714  86.88754       12.53714  105.9657 5.915662  92.27402 6.793429  13.69164       9.008093 
1 1 1 10 11 31 o 26.19592 10.46810  4.200588       8.271927  4.200588       8.271927  ?              ?         26.19592 10.46810  ?        ?         ?              ?        
1 1 1 10 11 32 o 108.4987 4.254832  120.4276       6.527067  117.4549       13.05413  123.4003       13.05413  107.1288 6.092730  109.8686 5.940792  -2.739861      8.509664 
1 1 1 10 11 33 o 45.47678 11.98140  23.58792       11.05078  23.58792       11.05078  ?              ?         45.47678 11.98140  ?        ?         ?              ?        
1 1 1 10 11 34 o 73.08089 7.914361  56.25557       11.56777  56.25557       11.56777  ?              ?         73.08089 7.914361  ?        ?         ?              ?        
1 1 1 10 11 35 o 32.51427 13.77942  6.042384       15.54217  6.042384       15.54217  ?              ?         32.51427 13.77942  ?        ?         ?              ?        
1 1 1 10 11 36 o 63.89515 14.27090  51.27948       17.77172  51.27948       17.77172  ?              ?         63.89515 14.27090  ?        ?         ?              ?        
1 1 1 10 11 37 o 47.22453 16.38356  31.89215       18.93496  31.89215       18.93496  ?              ?         47.22453 16.38356  ?        ?         ?              ?        
1 1 1 10 12 0  o 41.34916 4.262021  17.64247       3.457407  17.64247       3.457407  17.64247       3.457407  41.34916 4.262021  41.34916 4.262021  0.000000       0.000000 
1 1 1 10 12 1  o 213.9660 1.270781  457.8802       3.845154  453.2111       7.690307  462.5493       7.690307  212.8749 1.806297  215.0571 1.787969  -2.182190      2.541563 
1 1 1 10 12 2  o 41.39904 1.992097  17.17394       1.163240  15.73605       2.326479  18.61184       2.326479  39.66241 2.932852  43.13567 2.696700  -3.473251      3.984195 
1 1 1 10 12 3  o 665.8978 3.244297  4437.775       30.55120  4480.314       61.10240  4395.237       61.10240  669.0919 4.566069  662.7038 4.610084  6.388123       6.488595 
1 1 1 10 12 4  o 353.8892 1.892215  1252.938       9.467479  1219.172       18.93496  1286.705       18.93496  349.1185 2.711824  358.6600 2.639681  -9.541473      3.784429 
1 1 1 10 12 5  o 209.9612 1.253903  441.4656       3.715904  473.3739       7.431809  409.5573       7.431809  217.5598 1.707993  202.3625 1.836261  15.19725       2.507807 
1 1 1 10 12 6  o 173.5893 1.143754  302.2808       2.795006  335.5623       5.590013  268.9992       5.590013  183.1756 1.525862  164.0030 1.704241  19.17259       2.287508 
1 1 1 10 12 7  o 559.7769 3.088037  3136.046       24.44419  3088.918       48.88838  3183.173       48.88838  555.5674 4.399860  563.9863 4.334181  -8.418884      6.176075 
1 1 1 10 12 8  o 234.5412 1.549399  550.3255       5.137642  566.0776       10.27528  534.5733       10.27528  237.8993 2.159587  231.1832 2.222325  6.716171       3.098797 
1 1 1 10 12 9  o 188.8943 1.373101  356.9207       3.667436  349.3274       7.334872  364.5141       7.334872  186.8844 1.962409  190.9043 1.921086  -4.019913      2.746202 
1 1 1 10 12 10 o 87.92490 1.247747  77.33928       1.550986  75.02896       3.101973  79.64960       3.101973  86.61108 1.790748  89.23870 1.738020  -2.627617      2.495494 
1 1 1 10 12 11 o 275.5491 1.879097  759.8701       7.318716  731.4516       14.63743  788.2888       14.63743  270.3923 2.706702  280.7058 2.607255  -10.31348      3.758193 
1 1 1 10 12 12 f 191.9615 1.559349  368.6339       4.232900  363.2862       8.465800  373.9816       8.465800  190.5685 2.221196  193.3544 2.189193  -2.785828      3.118698 
1 1 1 10 12 13 o 57.56553 3.351773  33.31390       2.714226  37.25598       5.428452  29.37180       5.428452  60.98953 4.450314  54.14153 5.013205  6.848007       6.703546 
1 1 1 10 12 14 o 253.1028 2.167108  641.2844       7.754931  624.3043       15.50986  658.2644       15.50986  249.7484 3.105097  256.4572 3.023870  -6.708755      4.334215 
1 1 1 10 12 15 o 138.0007 1.873534  190.7551       3.651280  179.0743       7.302560  202.4360       7.302560  133.7685 2.729551  142.2329 2.567114  -8.464355      3.747069 
1 1 1 10 12 16 o 33.41697 5.105515  11.61624       2.407260  15.41293       4.814519  7.819556       4.814519  39.17715 6.144551  27.65679 8.155344  11.52036       10.21103 
1 1 1 10 12 17 o 137.5250 2.011168  189.3657       3.909778  182.8548       7.819556  195.8766       7.819556  135.1579 2.892750  139.8922 2.794851  -4.734344      4.022336 
1 1 1 10 12 18 o 53.75595 4.488290  29.06483       3.408938  27.62694       6.817877  30.50273       6.817877  52.41852 6.503310  55.09338 6.187565  -2.674854      8.976581 
1 1 1 10 12 19 o 27.12815 6.801010  5.751574       3.457407  1.389425       6.914814  10.11372       6.914814  22.60200 9.361515  31.65430 9.867977  -9.052303      13.60202 
1 1 1 10 12 20 f 224.6787 2.232675  505.6700       7.092531  493.0844       14.18506  518.2556       14.18506  221.8779 3.196592  227.4795 3.117877  -5.601593      4.465350 
1 1 1 10 12 21 o 186.9553 2.389284  350.1028       6.317038  352.3970       12.63408  347.8087       12.63408  187.5689 3.367850  186.3417 3.390028  1.227127       4.778567 
1 1 1 10 12 22 o 57.03349 6.063138  33.91167       4.652959  25.68821       9.305918  42.13512       9.305918  49.45006 9.756766  64.61691 7.200838  -15.16685      12.12628 
1 1 1 10 12 23 o 336.2254 2.463571  1133.173       11.71318  1149.959       23.42635  1116.387       23.42635  338.7217 3.458054  333.7292 3.509786  4.992554       4.927142 
1 1 1 10 12 24 o 204.3880 2.207841  418.5886       6.381662  420.7374       12.76332  416.4398       12.76332  204.9137 3.114318  203.8623 3.130378  1.051315       4.415682 
1 1 1 10 12 25 o 179.0307 2.182332  321.1834       5.525389  320.6341       11.05078  321.7327       11.05078  178.8773 3.088927  179.1841 3.083637  -0.3068237     4.364664 
1 1 1 10 12 26 o 21.16834 6.911561  -7.738775      4.879144  -5.363828      9.758288  -10.11372      9.758288  22.24656 10.10202  20.09012 9.435459  2.156446       13.82312 
1 1 1 10 12 27 o 71.63972 5.109758  53.07281       5.024549  38.61309       10.04910  67.53252       10.04910  61.54776 8.163660  81.73169 6.147615  -20.18393      10.21952 
1 1 1 10 12 28 o 117.1170 3.350299  138.5871       5.525389  123.9497       11.05078  153.2245       11.05078  110.8679 4.983759  123.3660 4.478858  -12.49814      6.700598 
1 1 1 10 12 29 o 96.69203 4.851383  95.90266       6.559380  79.68192       13.11876  112.1234       13.11876  88.30420 7.428163  105.0799 6.242280  -16.77567      9.702765 
1 1 1 10 12 30 o 64.23888 7.538491  46.70731       6.268569  69.43894       12.53714  23.97566       12.53714  82.16011 7.629700  46.31766 13.00396  35.84245       15.07698 
1 1 1 10 12 31 o 94.97412 5.274137  93.10764       7.076375  88.30927       14.15275  97.90601       14.15275  92.44798 7.654440  97.50027 7.257800  -5.052284      10.54827 
1 1 1 10 12 32 o 35.98242 14.54206  9.564416       16.22073  9.564416       16.22073  ?              ?         35.98242 14.54206  ?        ?         ?              ?        
1 1 1 10 12 33 o 84.84518 10.01602  77.61394       16.99622  77.61394       16.99622  ?              ?         84.84518 10.01602  ?        ?         ?              ?        
1 1 1 10 12 34 o 32.26108 12.99494  8.142678       12.89257  8.142678       12.89257  ?              ?         32.26108 12.99494  ?        ?         ?              ?        
1 1 1 10 12 35 o 33.66481 13.11904  10.88922       12.73101  10.88922       12.73101  ?              ?         33.66481 13.11904  ?        ?         ?              ?        
1 1 1 10 12 36 o 46.48435 14.48190  28.04700       14.89593  28.04700       14.89593  ?              ?         46.48435 14.48190  ?        ?         ?              ?        
1 1 1 10 12 37 o 33.10319 14.23105  8.401175       16.99622  8.401175       16.99622  ?              ?         33.10319 14.23105  ?        ?         ?              ?        
1 1 1 10 13 0  o 128.2143 2.092991  164.5338       5.363828  164.5338       5.363828  164.5338       5.363828  128.2143 2.092991  128.2143 2.092991  0.000000       0.000000 
1 1 1 10 13 1  o 45.84330 1.895740  21.03525       1.227864  22.10155       2.455728  19.96895       2.455728  47.00629 2.612128  44.68031 2.748110  2.325974       3.791480 
1 1 1 10 13 2  o 112.2315 1.080836  126.1146       1.712547  134.6450       3.425095  117.5841       3.425095  116.0319 1.475928  108.4311 1.579387  7.600731       2.161673 
1 1 1 10 13 3  o 324.2913 1.733335  1051.940       7.948804  1037.448       15.89761  1066.432       15.89761  322.0569 2.468137  326.5257 2.434358  -4.468811      3.466670 
1 1 1 10 13 4  o 176.5248 1.211172  311.8129       3.021192  326.2241       6.042384  297.4016       6.042384  180.6067 1.672802  172.4429 1.751996  8.163864       2.422345 
1 1 1 10 13 5  o 361.8824 2.068209  1310.260       10.58225  1342.540       21.16450  1277.980       21.16450  366.3424 2.888623  357.4224 2.960712  8.919983       4.136419 
1 1 1 10 13 6  o 274.5957 1.660009  754.2317       6.446287  748.4478       12.89257  760.0156       12.89257  273.5425 2.356594  275.6489 2.338587  -2.106323      3.320018 
1 1 1 10 13 7  o 553.1227 3.205487  3062.746       25.07428  3051.727       50.14856  3073.764       50.14856  552.1267 4.541399  554.1188 4.525073  -1.992065      6.410975 
1 1 1 10 13 8  o 254.0740 1.733761  646.4219       6.220101  605.1108       12.44020  687.7331       12.44020  245.9443 2.529070  262.2037 2.372240  -16.25948      3.467523 
1 1 1 10 13 9  f 139.8323 1.266490  195.5858       2.504197  199.2048       5.008393  191.9669       5.008393  141.1264 1.774436  138.5383 1.807584  2.588074       2.532979 
1 1 1 10 13 10 o 211.4581 1.491139  447.2818       4.459085  451.0785       8.918171  443.4851       8.918171  212.3558 2.099818  210.5604 2.117723  1.795471       2.982279 
1 1 1 10 13 11 o 256.9495 1.854127  660.5909       6.737096  669.4767       13.47419  651.7051       13.47419  258.6786 2.604427  255.2204 2.639717  3.458206       3.708254 
1 1 1 10 13 12 o 182.1505 1.499381  331.9757       3.861310  322.8636       7.722619  341.0877       7.722619  179.6492 2.149360  184.6517 2.091131  -5.002487      2.998763 
1 1 1 10 13 13 o 177.0952 1.800282  313.8809       4.507554  305.3181       9.015107  322.4436       9.015107  174.6776 2.580499  179.5127 2.510994  -4.835098      3.600564 
1 1 1 10 13 14 f 325.7664 2.530206  1063.104       11.64855  1017.156       23.29711  1109.052       23.29711  318.7142 3.654859  332.8187 3.499969  -14.10455      5.060412 
1 1 1 10 13 15 o 119.4751 2.132925  142.9169       3.602812  138.9425       7.205624  146.8913       7.205624  117.8118 3.058107  121.1384 2.974130  -3.326553      4.265849 
1 1 1 10 13 16 o 179.1602 1.914588  321.4419       4.846832  306.0613       9.693664  336.8225       9.693664  174.8678 2.771713  183.4526 2.642008  -8.584839      3.829177 
1 1 1 10 13 17 o 199.7422 1.936669  399.8313       5.460764  372.1075       10.92153  427.5552       10.92153  192.8022 2.832314  206.6821 2.642108  -13.87981      3.873337 
1 1 1 10 13 18 o 129.8804 1.969350  169.3322       3.602812  151.8997       7.205624  186.7646       7.205624  123.1694 2.925086  136.5913 2.637657  -13.42191      3.938701 
1 1 1 10 13 19 o 230.1215 2.261307  530.7927       7.351028  501.9379       14.70206  559.6476       14.70206  223.8520 3.283879  236.3909 3.109691  -12.53896      4.522615 
1 1 1 10 13 20 o 112.0807 2.537225  127.8594       3.925934  96.06421       7.851868  159.6546       7.851868  97.89664 4.010284  126.2648 3.109286  -28.36816      5.074450 
1 1 1 10 13 21 o 16.50088 5.492473  -7.447966      3.344314  -7.367185      6.688628  -7.528745      6.688628  16.53836 7.780017  16.46340 7.755022  0.7496071E-01  10.98495 
1 1 1 10 13 22 o 249.9020 2.497399  626.2107       8.821234  602.0735       17.64247  650.3479       17.64247  245.0727 3.599436  254.7313 3.462956  -9.658661      4.994798 
1 1 1 10 13 23 o 78.52454 4.159420  62.65339       4.556022  50.85942       9.112044  74.44734       9.112044  71.01481 6.415594  86.03427 5.295590  -15.01946      8.318841 
1 1 1 10 13 24 o 148.0420 2.639728  220.2562       5.509233  240.3382       11.01847  200.1741       11.01847  154.8245 3.558372  141.2594 3.900082  13.56509       5.279456 
1 1 1 10 13 25 o 121.8989 2.764815  149.1370       4.766051  150.8657       9.532103  147.4083       9.532103  122.6080 3.887228  121.1898 3.932716  1.418144       5.529629 
1 1 1 10 13 26 o 30.20461 7.916198  5.493076       4.927613  13.63575       9.855226  -2.649601      9.855226  36.60084 11.83025  23.80837 10.52188  12.79247       15.83240 
1 1 1 10 13 27 f 167.9644 2.666457  283.3943       6.333194  288.0311       12.66639  278.7574       12.66639  169.3447 3.739825  166.5841 3.801800  2.760590       5.332914 
1 1 1 10 13 28 f 24.69891 7.681125  -2.035670      5.202266  -2.940411      10.40453  -1.130928      10.40453  24.19403 10.73644  25.20379 10.98761  -1.009758      15.36225 
1 1 1 10 13 29 o 36.18819 7.826133  7.625681       5.929292  28.49937       11.85858  -13.24801      11.85858  50.85828 11.86444  21.51810 10.20923  29.34018       15.65227 
1 1 1 10 13 30 o 75.79619 6.256400  59.82606       6.704784  58.38817       13.40957  61.26396       13.40957  74.84766 8.957909  76.74471 8.736477  -1.897057      12.51280 
1 1 1 10 13 31 o 27.00155 12.28352  -6.042384      14.57281  -6.042384      14.57281  ?              ?         27.00155 12.28352  ?        ?         ?              ?        
1 1 1 10 13 32 o 39.51497 14.26305  16.54385       14.47587  16.54385       14.47587  ?              ?         39.51497 14.26305  ?        ?         ?              ?        
1 1 1 10 13 33 f 25.66282 12.39968  -23.29711      19.29039  -23.29711      19.29039  ?              ?         25.66282 12.39968  ?        ?         ?              ?        
1 1 1 10 13 34 o 38.86999 16.42382  12.27864       21.97231  12.27864       21.97231  ?              ?         38.86999 16.42382  ?        ?         ?              ?        
1 1 1 10 13 35 o 48.85237 17.23699  32.60302       21.03525  32.60302       21.03525  ?              ?         48.85237 17.23699  ?        ?         ?              ?        
1 1 1 10 14 0  o 82.03211 2.565854  67.50021       4.200588  67.50021       4.200588  67.50021       4.200588  82.03211 2.565854  82.03211 2.565854  0.000000       0.000000 
1 1 1 10 14 1  o 205.3195 1.324377  421.6582       3.845154  414.7918       7.690307  428.5245       7.690307  203.6474 1.888142  206.9916 1.857637  -3.344223      2.648754 
1 1 1 10 14 2  o 291.4459 1.716974  849.6819       7.076375  860.4097       14.15275  838.9543       14.15275  293.2863 2.412787  289.6055 2.443453  3.680878       3.433949 
1 1 1 10 14 3  o 195.5061 1.351981  382.7059       3.732061  357.6962       7.464121  407.7155       7.464121  189.1100 1.973487  201.9023 1.848449  -12.79224      2.703962 
1 1 1 10 14 4  o 204.1521 1.349928  417.1345       3.893622  438.4445       7.787243  395.8246       7.787243  209.3712 1.859674  198.9330 1.957253  10.43826       2.699857 
1 1 1 10 14 5  o 346.8760 1.992959  1203.953       9.774444  1233.099       19.54889  1174.807       19.54889  351.0771 2.784130  342.6748 2.852396  8.402313       3.985919 
1 1 1 10 14 6  o 226.7239 1.723810  514.3297       5.525389  499.3206       11.05078  529.3387       11.05078  223.4140 2.473162  230.0339 2.401989  -6.619949      3.447619 
1 1 1 10 14 7  o 382.4051 2.354111  1463.339       12.73101  1469.366       25.46202  1457.313       25.46202  383.1931 3.322349  381.6172 3.336069  1.575867       4.708223 
1 1 1 10 14 8  o 394.3954 2.413348  1556.851       13.45804  1521.291       26.91607  1592.411       26.91607  389.8873 3.451777  398.9035 3.373758  -9.016266      4.826697 
1 1 1 10 14 9  o 284.8231 1.845035  811.6344       7.431809  812.6198       14.86362  810.6488       14.86362  284.9961 2.607688  284.6501 2.610858  0.3460083      3.690070 
1 1 1 10 14 10 o 151.8015 1.392755  230.5638       2.988880  223.4066       5.977760  237.7210       5.977760  149.4441 1.999999  154.1589 1.938831  -4.714813      2.785509 
1 1 1 10 14 11 f 54.81381 1.925274  30.14729       1.486362  33.28158       2.972723  27.01301       2.972723  57.67284 2.577230  51.95478 2.860876  5.718060       3.850549 
1 1 1 10 14 12 o 29.62519 4.207309  9.047421       1.728703  10.79228       3.457407  7.302560       3.457407  32.80635 5.269418  26.44403 6.560414  6.362314       8.414618 
1 1 1 10 14 13 o 72.77454 2.821821  53.58981       2.859631  64.33363       5.719262  42.84600       5.719262  80.15611 3.567578  65.39296 4.372995  14.76315       5.643642 
1 1 1 10 14 14 o 47.59222 4.610152  22.84473       3.085816  25.59127       6.171633  20.09820       6.171633  50.47771 6.113226  44.70673 6.902353  5.770977       9.220304 
1 1 1 10 14 15 o 125.9694 1.687002  158.7984       3.005036  161.4641       6.010072  156.1326       6.010072  127.0275 2.365659  124.9113 2.405737  2.116203       3.374005 
1 1 1 10 14 16 o 121.0128 2.124170  146.6167       3.635124  145.1465       7.270248  148.0869       7.270248  120.4054 3.019071  121.6203 2.988912  -1.214912      4.248339 
1 1 1 10 14 17 o 110.6519 2.561332  122.7056       4.006714  118.9736       8.013429  126.4377       8.013429  108.9655 3.677048  112.3383 3.566650  -3.372795      5.122663 
1 1 1 10 14 18 f 67.23195 3.280977  45.36635       3.118129  43.78305       6.236257  46.94965       6.236257  66.05446 4.720542  68.40944 4.558039  -2.354980      6.561954 
1 1 1 10 14 19 o 105.9500 2.684867  112.4950       4.022871  112.0265       8.045741  112.9635       8.045741  105.7289 3.804891  106.1711 3.789043  -0.4422150     5.369734 
1 1 1 10 14 20 o 44.88162 5.834197  21.63303       3.522031  31.18129       7.044063  12.08477       7.044063  55.66092 6.327656  34.10233 9.803681  21.55859       11.66839 
1 1 1 10 14 21 o 103.4461 2.410817  107.3412       3.522031  113.8359       7.044063  100.8464       7.044063  106.5853 3.304426  100.3069 3.511256  6.278397       4.821634 
1 1 1 10 14 22 o 177.4499 2.621755  315.8842       6.575536  328.2598       13.15107  303.5086       13.15107  180.9369 3.634159  173.9628 3.779852  6.974136       5.243510 
1 1 1 10 14 23 o 91.46291 4.167151  84.35103       5.379983  90.28033       10.75997  78.42174       10.75997  94.70428 5.680824  88.22154 6.098265  6.482735       8.334303 
1 1 1 10 14 24 o 126.2841 2.496792  159.9293       4.459085  160.0747       8.918171  159.7839       8.918171  126.3416 3.529387  126.2265 3.532607  0.1151428      4.993585 
1 1 1 10 14 25 o 53.83980 6.442632  31.68212       4.539866  46.20646       9.079732  17.15779       9.079732  67.56364 6.719392  40.11595 10.99453  27.44770       12.88526 
1 1 1 10 14 26 o 265.3780 2.234876  706.5389       8.385019  726.3785       16.77004  686.6992       16.77004  269.1160 3.115765  261.6400 3.204793  7.476013       4.469753 
1 1 1 10 14 27 o 143.8553 3.073316  208.3815       6.252413  208.0907       12.50483  208.6723       12.50483  143.7542 4.349378  143.9564 4.343270  -0.2021484     6.146631 
1 1 1 10 14 28 o 103.9049 4.409675  109.7161       6.478599  112.0588       12.95720  107.3735       12.95720  105.0322 6.168200  102.7776 6.303509  2.254593       8.819349 
1 1 1 10 14 29 o 37.25661 13.05713  14.02350       12.05246  14.02350       12.05246  ?              ?         37.25661 13.05713  ?        ?         ?              ?        
1 1 1 10 14 30 o 28.90092 12.31648  1.971045       12.53714  1.971045       12.53714  ?              ?         28.90092 12.31648  ?        ?         ?              ?        
1 1 1 10 14 31 o 87.03453 9.819758  80.58666       17.09316  80.58666       17.09316  ?              ?         87.03453 9.819758  ?        ?         ?              ?        
1 1 1 10 14 32 f 54.81812 15.67928  37.22367       18.06253  37.22367       18.06253  ?              ?         54.81812 15.67928  ?        ?         ?              ?        
1 1 1 10 14 33 o 37.93592 14.61414  14.70206       15.70374  14.70206       15.70374  ?              ?         37.93592 14.61414  ?        ?         ?              ?        
1 1 1 10 14 34 o 71.35873 15.04999  63.81662       20.80906  63.81662       20.80906  ?              ?         71.35873 15.04999  ?        ?         ?              ?        
1 1 1 10 15 0  o 154.3493 2.471685  238.4641       7.625682  238.4641       7.625682  238.4641       7.625682  154.3493 2.471685  154.3493 2.471685  0.000000       0.000000 
1 1 1 10 15 1  o 253.8743 1.557313  644.8064       5.590013  660.5263       11.18003  629.0865       11.18003  256.9703 2.175353  250.7784 2.229065  6.191986       3.114626 
1 1 1 10 15 2  o 359.8721 2.025462  1295.784       10.30760  1313.330       20.61519  1278.239       20.61519  362.3099 2.844967  357.4344 2.883773  4.875519       4.050924 
1 1 1 10 15 3  o 296.7007 1.736563  880.6532       7.286404  873.4637       14.57281  887.8427       14.57281  295.4891 2.465879  297.9123 2.445822  -2.423126      3.473126 
1 1 1 10 15 4  o 209.2789 1.392331  438.1536       4.119807  426.9736       8.239614  449.3336       8.239614  206.6078 1.994023  211.9500 1.943764  -5.342163      2.784663 
1 1 1 10 15 5  o 494.7556 2.753484  2450.881       19.25808  2531.177       38.51616  2370.586       38.51616  502.8703 3.829632  486.6408 3.957350  16.22943       5.506968 
1 1 1 10 15 6  o 259.5504 1.690451  674.0005       6.203945  659.9124       12.40789  688.0886       12.40789  256.8364 2.415524  262.2643 2.365532  -5.427887      3.380902 
1 1 1 10 15 7  o 164.3528 1.292946  270.1947       3.005036  266.9958       6.010072  273.3936       6.010072  163.3796 1.839297  165.3260 1.817643  -1.946365      2.585892 
1 1 1 10 15 8  o 216.2583 1.560492  468.2848       4.766051  496.4449       9.532103  440.1246       9.532103  222.7690 2.139459  209.7475 2.272280  13.02150       3.120984 
1 1 1 10 15 9  o 366.1615 2.268231  1341.991       11.74549  1348.550       23.49098  1335.431       23.49098  367.0572 3.199907  365.2658 3.215600  1.791351       4.536463 
1 1 1 10 15 10 o 118.7224 1.327462  142.3353       2.197231  114.8699       4.394461  169.8007       4.394461  107.1553 2.050511  130.2894 1.686423  -23.13413      2.654923 
1 1 1 10 15 11 o 114.3859 1.568128  130.9129       2.536509  129.0550       5.073017  132.7709       5.073017  113.5738 2.233357  115.1981 2.201867  -1.624283      3.136256 
1 1 1 10 15 12 o 246.2138 1.863254  607.2434       6.478599  569.8905       12.95720  644.5963       12.95720  238.6284 2.714932  253.7993 2.552647  -15.17091      3.726508 
1 1 1 10 15 13 o 42.69528 4.368124  19.96895       2.326479  30.21192       4.652959  9.725976       4.652959  54.90658 4.237159  30.48398 7.639929  24.42260       8.736248 
1 1 1 10 15 14 o 112.2858 1.859134  126.5185       2.940411  113.4805       5.880823  139.5564       5.880823  106.4801 2.761466  118.0915 2.489944  -11.61141      3.718268 
1 1 1 10 15 15 o 90.65762 2.724792  82.41231       3.489719  86.79061       6.979438  78.03400       6.979438  93.07236 3.749469  88.24287 3.954676  4.829491       5.449585 
1 1 1 10 15 16 o 175.2716 1.844576  307.5153       4.572178  307.3861       9.144357  307.6446       9.144357  175.2347 2.609174  175.3085 2.608076  -0.7373047E-01 3.689153 
1 1 1 10 15 17 o 57.49615 4.589577  33.55624       3.683592  27.40076       7.367185  39.71171       7.367185  52.14321 7.064376  62.84910 5.861011  -10.70589      9.179153 
1 1 1 10 15 18 o 272.1274 2.351150  741.7916       9.047421  753.8116       18.09484  729.7713       18.09484  274.3360 3.297934  269.9189 3.351903  4.417114       4.702300 
1 1 1 10 15 19 o 172.7045 1.892471  298.6779       4.620646  307.5800       9.241293  289.7759       9.241293  175.2817 2.636126  170.1272 2.715995  5.154495       3.784942 
1 1 1 10 15 20 o 137.8962 2.510413  190.6098       4.895300  187.8955       9.790600  193.3240       9.790600  136.9121 3.575506  138.8804 3.524832  -1.968307      5.020825 
1 1 1 10 15 21 o 114.5755 2.502714  131.6077       4.055182  130.7029       8.110365  132.5124       8.110365  114.1807 3.551548  114.9704 3.527155  -0.7896500     5.005428 
1 1 1 10 15 22 o 31.94267 7.768099  5.541545       5.137642  -7.431809      10.27528  18.51490       10.27528  22.04271 10.12855  41.84262 11.78074  -19.79990      15.53620 
1 1 1 10 15 23 o 281.5497 2.427749  795.0742       9.661352  764.8947       19.32270  825.2540       19.32270  276.1902 3.498080  286.9093 3.367389  -10.71912      4.855499 
1 1 1 10 15 24 o 136.1294 2.534710  185.9568       4.879144  182.6609       9.758288  189.2526       9.758288  134.9189 3.616355  137.3400 3.552603  -2.421097      5.069419 
1 1 1 10 15 25 o 150.3553 2.545361  226.9287       5.412295  226.2178       10.82459  227.6396       10.82459  150.1189 3.605339  150.5917 3.594020  -0.4727783     5.090722 
1 1 1 10 15 26 o 105.8324 3.690024  113.6420       5.476921  130.3475       10.95384  96.93665       10.95384  113.7248 4.815943  97.93998 5.592119  15.78479       7.380048 
1 1 1 10 15 27 o 65.55836 6.519850  45.59254       5.735418  34.38020       11.47084  56.80487       11.47084  56.60849 10.52517  74.50822 7.697699  -17.89972      13.03970 
1 1 1 10 15 28 o 106.4464 3.856772  114.9992       5.800042  109.1184       11.60008  120.8800       11.60008  103.6841 5.593958  109.2087 5.310970  -5.524681      7.713545 
1 1 1 10 15 29 o 51.05622 13.94485  29.79186       14.63743  29.79186       14.63743  ?              ?         51.05622 13.94485  ?        ?         ?              ?        
1 1 1 10 15 30 o 73.82413 9.782413  57.77424       14.44356  57.77424       14.44356  ?              ?         73.82413 9.782413  ?        ?         ?              ?        
1 1 1 10 15 31 o 39.62767 14.18071  16.86698       14.28200  16.86698       14.28200  ?              ?         39.62767 14.18071  ?        ?         ?              ?        
1 1 1 10 15 32 o 56.64266 15.84348  40.42258       18.64415  40.42258       18.64415  ?              ?         56.64266 15.84348  ?        ?         ?              ?        
1 1 1 10 15 33 o 24.87809 12.25380  -34.63869      21.45531  -34.63869      21.45531  ?              ?         24.87809 12.25380  ?        ?         ?              ?        
1 1 1 10 15 34 o 97.84631 10.05564  106.4687       19.67814  106.4687       19.67814  ?              ?         97.84631 10.05564  ?        ?         ?              ?        
1 1 1 10 16 0  o 408.3452 4.689820  1669.411       38.28997  1669.411       38.28997  1669.411       38.28997  408.3452 4.689820  408.3452 4.689820  0.000000       0.000000 
1 1 1 10 16 1  o 310.9223 1.862893  967.2177       8.191146  959.6404       16.38229  974.7949       16.38229  309.7038 2.644833  312.1408 2.624183  -2.437012      3.725786 
1 1 1 10 16 2  o 74.10002 1.481124  55.33467       1.534830  64.81830       3.069660  45.85103       3.069660  80.49923 1.906639  67.70081 2.267078  12.79842       2.962249 
1 1 1 10 16 3  o 166.8121 1.246924  278.4020       2.940411  269.2900       5.880823  287.5141       5.880823  164.0809 1.792050  169.5434 1.734312  -5.462463      2.493849 
1 1 1 10 16 4  f 236.5224 1.488204  559.7606       4.976081  577.4193       9.952163  542.1020       9.952163  240.2554 2.071163  232.7894 2.137589  7.465927       2.976408 
1 1 1 10 16 5  o 181.1970 1.464430  328.6960       3.748217  347.0655       7.496434  310.3265       7.496434  186.2659 2.012294  176.1280 2.128121  10.13785       2.928861 
1 1 1 10 16 6  o 221.5164 1.599389  491.0487       5.008393  507.2048       10.01679  474.8926       10.01679  225.1631 2.224340  217.8697 2.298803  7.293411       3.198778 
1 1 1 10 16 7  o 155.3622 1.346280  241.5338       2.956567  232.9064       5.913135  250.1612       5.913135  152.5857 1.937644  158.1387 1.869603  -5.553070      2.692560 
1 1 1 10 16 8  o 72.87828 1.592592  53.34747       1.631767  60.00378       3.263534  46.69115       3.263534  77.44501 2.107001  68.31155 2.388713  9.133461       3.185185 
1 1 1 10 16 9  o 208.7780 1.516391  436.2148       4.475242  451.2724       8.950483  421.1574       8.950483  212.3841 2.107145  205.1719 2.181216  7.212189       3.032781 
1 1 1 10 16 10 f 362.1686 2.324825  1313.201       11.90705  1301.988       23.81410  1324.413       23.81410  360.6206 3.301822  363.7165 3.273717  -3.095886      4.649651 
1 1 1 10 16 11 o 284.6587 1.922824  811.1496       7.738775  831.8780       15.47755  790.4214       15.47755  288.2996 2.684283  281.0178 2.753839  7.281799       3.845647 
1 1 1 10 16 12 o 112.6154 1.668501  127.1486       2.649601  138.2963       5.299203  116.0009       5.299203  117.5649 2.253736  107.6660 2.460947  9.898926       3.337002 
1 1 1 10 16 13 o 92.86475 2.159503  86.51595       2.827319  94.35166       5.654637  78.68024       5.654637  97.08364 2.912250  88.64587 3.189454  8.437775       4.319006 
1 1 1 10 16 14 o 199.9297 2.096534  400.8814       5.913135  433.3714       11.82627  368.3915       11.82627  208.0550 2.842102  191.8043 3.082900  16.25069       4.193068 
1 1 1 10 16 15 o 231.6024 2.171681  537.3844       7.108687  515.7675       14.21737  559.0013       14.21737  226.9356 3.132470  236.2692 3.008724  -9.333618      4.343361 
1 1 1 10 16 16 f 315.9499 2.527442  1000.241       11.29312  1001.808       22.58624  998.6736       22.58624  316.1979 3.571535  315.7019 3.577147  0.4960022      5.054883 
1 1 1 10 16 17 o 227.6257 2.087912  518.8049       6.720941  524.3303       13.44188  513.2795       13.44188  228.8394 2.936968  226.4120 2.968456  2.427399       4.175825 
1 1 1 10 16 18 o 78.57434 3.643928  62.76648       3.974402  76.51533       7.948804  49.01763       7.948804  87.32328 4.551366  69.82539 5.691915  17.49789       7.287855 
1 1 1 10 16 19 o 175.9792 2.090388  310.1972       5.202266  307.7092       10.40453  312.6853       10.40453  175.2722 2.968106  176.6861 2.944355  -1.413834      4.180775 
1 1 1 10 16 20 o 31.76264 7.907693  8.498113       4.604490  3.489719       9.208981  13.50651       9.208981  27.15483 10.96427  36.37045 11.39787  -9.215618      15.81539 
1 1 1 10 16 21 o 108.7154 2.824772  118.8120       4.329836  108.1813       8.659673  129.4427       8.659673  103.8262 4.170275  113.6047 3.811320  -9.778481      5.649544 
1 1 1 10 16 22 o 79.21588 4.957728  63.88124       5.493076  74.64121       10.98615  53.12128       10.98615  86.00742 6.386747  72.42433 7.584573  13.58309       9.915457 
1 1 1 10 16 23 o 150.9131 2.997928  228.8189       6.397818  225.6685       12.79564  231.9694       12.79564  149.8693 4.268932  151.9569 4.210286  -2.087585      5.995856 
1 1 1 10 16 24 o 72.77750 5.439442  54.00987       5.573857  59.74528       11.14771  48.27445       11.14771  76.71788 7.265395  68.83712 8.097168  7.880760       10.87888 
1 1 1 10 16 25 o 90.21437 4.243551  82.34768       5.412295  79.97273       10.82459  84.72263       10.82459  88.89809 6.088202  91.53065 5.913097  -2.632561      8.487103 
1 1 1 10 16 26 o 99.09077 3.805136  99.87704       5.283047  84.43182       10.56609  115.3223       10.56609  91.29729 5.786641  106.8843 4.942774  -15.58697      7.610271 
1 1 1 10 16 27 o 26.94187 8.157093  -4.556022      6.155477  8.433488       12.31095  -17.54553      12.31095  33.19239 12.90780  20.69135 9.977043  12.50104       16.31419 
1 1 1 10 16 28 o 85.11052 5.127923  74.44733       6.171633  75.57827       12.34327  73.31641       12.34327  85.77491 7.195149  84.44614 7.308366  1.328773       10.25585 
1 1 1 10 16 29 o 41.60909 13.90483  19.16114       13.60344  19.16114       13.60344  ?              ?         41.60909 13.90483  ?        ?         ?              ?        
1 1 1 10 16 30 o 79.22424 9.441905  66.66010       14.96055  66.66010       14.96055  ?              ?         79.22424 9.441905  ?        ?         ?              ?        
1 1 1 10 16 31 o 107.6581 5.430279  121.8332       8.239614  132.8678       16.47923  110.7986       16.47923  112.7829 7.305731  102.5332 8.036045  10.24969       10.86056 
1 1 1 10 16 32 o 94.59071 10.40173  98.32606       19.67814  98.32606       19.67814  ?              ?         94.59071 10.40173  ?        ?         ?              ?        
1 1 1 10 16 33 o 101.6340 9.712674  113.1897       19.74276  113.1897       19.74276  ?              ?         101.6340 9.712674  ?        ?         ?              ?        
1 1 1 10 17 0  o 50.14582 4.548811  25.78515       4.491398  25.78515       4.491398  25.78515       4.491398  50.14582 4.548811  50.14582 4.548811  0.000000       0.000000 
1 1 1 10 17 1  o 179.1707 1.351865  321.1511       3.425095  315.9489       6.850189  326.3534       6.850189  177.7190 1.927254  180.6225 1.896273  -2.903519      2.703730 
1 1 1 10 17 2  o 115.7022 1.187591  134.1119       1.938733  123.5942       3.877466  144.6295       3.877466  111.1571 1.744138  120.2473 1.612288  -9.090256      2.375182 
1 1 1 10 17 3  o 120.0541 1.288330  144.4518       2.181074  131.8338       4.362149  157.0697       4.362149  114.7990 1.899907  125.3092 1.740554  -10.51019      2.576660 
1 1 1 10 17 4  f 101.4051 1.735116  102.8982       2.488041  101.1695       4.976081  104.6269       4.976081  100.5528 2.474363  102.2575 2.433113  -1.704742      3.470232 
1 1 1 10 17 5  o 39.06570 2.861001  15.47755       1.550986  18.90265       3.101973  12.05246       3.101973  43.44947 3.569633  34.68194 4.472028  8.767525       5.722003 
1 1 1 10 17 6  o 216.4003 1.536694  468.6079       4.701427  455.3437       9.402855  481.8721       9.402855  213.3356 2.203771  219.4651 2.142221  -6.129471      3.073389 
1 1 1 10 17 7  o 162.1138 1.458721  262.9245       3.344314  263.1183       6.688628  262.7306       6.688628  162.1736 2.062182  162.0540 2.063704  0.1195984      2.917442 
1 1 1 10 17 8  o 242.3742 1.640272  587.8076       5.622325  589.4071       11.24465  586.2081       11.24465  242.7042 2.316534  242.0443 2.322850  0.6598969      3.280543 
1 1 1 10 17 9  o 174.9497 1.482326  306.2390       3.667436  303.9286       7.334872  308.5493       7.334872  174.2894 2.104222  175.6100 2.088398  -1.320557      2.964651 
1 1 1 10 17 10 o 412.2752 2.539591  1702.854       14.79899  1767.252       29.59799  1638.456       29.59799  420.0853 3.522855  404.4651 3.658905  15.62018       5.079182 
1 1 1 10 17 11 o 392.7138 2.495933  1544.572       13.86194  1544.330       27.72388  1544.815       27.72388  392.6830 3.530059  392.7447 3.529505  -0.6170654E-01 4.991866 
1 1 1 10 17 12 o 167.2573 1.920598  280.1631       4.539866  268.2883       9.079732  292.0378       9.079732  163.7075 2.773158  170.8072 2.657890  -7.099686      3.841195 
1 1 1 10 17 13 o 108.4951 1.951026  118.3919       2.972723  102.3328       5.945447  134.4511       5.945447  101.0942 2.940547  115.8960 2.564993  -14.80175      3.902052 
1 1 1 10 17 14 f 70.89418 2.820615  50.39090       2.827319  49.17919       5.654637  51.60260       5.654637  70.03959 4.036744  71.74877 3.940582  -1.709183      5.641231 
1 1 1 10 17 15 o 30.83166 6.751659  9.241293       3.408938  13.57113       6.817877  4.911457       6.817877  35.93363 9.385176  25.72969 9.708659  10.20394       13.50332 
1 1 1 10 17 16 o 25.72692 6.763580  5.073017       3.312002  6.397818       6.624004  3.748217       6.624004  27.12005 9.662204  24.33379 9.467093  2.786263       13.52716 
1 1 1 10 17 17 o 169.6975 2.115064  288.5319       5.073017  299.7604       10.14603  277.3034       10.14603  173.0059 2.932280  166.3891 3.048887  6.616776       4.230127 
1 1 1 10 17 18 o 129.5832 2.558090  168.3951       4.685271  174.9060       9.370542  161.8842       9.370542  132.0955 3.546883  127.0710 3.687130  5.024506       5.116180 
1 1 1 10 17 19 o 33.69733 7.271528  11.63240       3.796685  13.11876       7.593370  10.14603       7.593370  35.42305 10.17726  31.97160 10.38864  3.451448       14.54306 
1 1 1 10 17 20 o 84.68513 4.062208  72.21780       4.862988  74.60889       9.725976  69.82670       9.725976  86.09689 5.648274  83.27336 5.839788  2.823532       8.124415 
1 1 1 10 17 21 o 139.6185 2.307677  195.4081       4.556022  192.0961       9.112044  198.7201       9.112044  138.4324 3.291153  140.8046 3.235706  -2.372177      4.615353 
1 1 1 10 17 22 o 80.88978 5.157613  66.46622       5.880823  60.35922       11.76165  72.57323       11.76165  77.11488 7.626055  84.66467 6.946018  -7.549789      10.31523 
1 1 1 10 17 23 f 25.76713 7.905101  -4.200587      5.703105  -13.47419      11.40621  5.073017       11.40621  21.05912 10.00147  30.47515 12.24471  -9.416027      15.81020 
1 1 1 10 17 24 o 38.87119 9.068110  12.73101       6.607848  26.23752       13.21570  -0.7754931     13.21570  49.02540 13.18824  28.71698 12.44962  20.30842       18.13622 
1 1 1 10 17 25 o 103.1545 4.897512  109.6353       7.011751  85.85355       14.02350  133.4171       14.02350  91.62724 7.652475  114.6818 6.114094  -23.05453      9.795025 
1 1 1 10 17 26 o 112.6747 3.093907  128.3441       4.911457  141.0751       9.822913  115.6131       9.822913  118.3242 4.150848  107.0253 4.589063  11.29891       6.187814 
1 1 1 10 17 27 o 32.01022 13.05513  5.848510       13.21570  5.848510       13.21570  ?              ?         32.01022 13.05513  ?        ?         ?              ?        
1 1 1 10 17 28 o 129.0110 3.728891  169.8168       6.769409  189.0265       13.53882  150.6072       13.53882  136.4559 4.960875  121.5661 5.568503  14.88989       7.457782 
1 1 1 10 17 29 o 59.32155 11.49480  39.29165       13.15107  39.29165       13.15107  ?              ?         59.32155 11.49480  ?        ?         ?              ?        
1 1 1 10 17 30 o 91.62198 5.724358  88.42237       7.399497  81.71759       14.79899  95.12715       14.79899  87.96304 8.412053  95.28091 7.765980  -7.317879      11.44872 
1 1 1 10 17 31 o 40.98605 16.20979  17.44860       19.64583  17.44860       19.64583  ?              ?         40.98605 16.20979  ?        ?         ?              ?        
1 1 1 10 17 32 o 33.99557 14.54577  6.753253       17.61016  6.753253       17.61016  ?              ?         33.99557 14.54577  ?        ?         ?              ?        
1 1 1 10 17 33 o 30.01331 13.86636  -5.137642      19.58120  -5.137642      19.58120  ?              ?         30.01331 13.86636  ?        ?         ?              ?        
1 1 1 10 18 0  o 163.5636 2.500333  267.8036       8.174990  267.8036       8.174990  267.8036       8.174990  163.5636 2.500333  163.5636 2.500333  0.000000       0.000000 
1 1 1 10 18 1  o 63.68865 1.814545  40.63261       1.631767  37.99916       3.263534  43.26605       3.263534  61.62122 2.648060  65.75609 2.481545  -4.134872      3.629089 
1 1 1 10 18 2  o 179.6808 1.309805  322.9767       3.328158  319.4709       6.656316  326.4826       6.656316  178.7052 1.862373  180.6564 1.842259  -1.951187      2.619609 
1 1 1 10 18 3  o 72.69646 1.644921  53.10513       1.680235  46.17415       3.360470  60.03609       3.360470  67.92940 2.473502  77.46352 2.169066  -9.534126      3.289842 
1 1 1 10 18 4  o 66.71893 1.873112  44.65548       1.761016  49.01763       3.522031  40.29333       3.522031  69.98798 2.516169  63.44989 2.775443  6.538097       3.746223 
1 1 1 10 18 5  o 235.0595 1.710765  552.9103       5.686950  555.6408       11.37390  550.1801       11.37390  235.6403 2.413403  234.4788 2.425358  1.161575       3.421531 
1 1 1 10 18 6  f 70.80109 1.694347  50.16471       1.696391  50.85942       3.392782  49.47000       3.392782  71.29169 2.379507  70.31049 2.412714  0.9812088      3.388694 
1 1 1 10 18 7  o 60.14993 2.070689  36.22200       1.761016  35.31725       3.522031  37.12674       3.522031  59.39786 2.964780  60.90200 2.891557  -1.504143      4.141378 
1 1 1 10 18 8  o 193.3976 1.506300  374.2239       4.119807  373.4646       8.239614  374.9832       8.239614  193.2013 2.132391  193.5939 2.128066  -0.3926086     3.012599 
1 1 1 10 18 9  o 127.9531 1.520849  164.0330       2.746538  152.0936       5.493076  175.9723       5.493076  123.2876 2.227749  132.6186 2.071005  -9.331047      3.041698 
1 1 1 10 18 10 o 125.4644 1.557289  157.5382       2.762694  154.2262       5.525389  160.8502       5.525389  124.1445 2.225385  126.7843 2.179050  -2.639801      3.114578 
1 1 1 10 18 11 o 133.7076 1.488503  179.0420       2.811163  189.2850       5.622325  168.7990       5.622325  137.5379 2.043918  129.8772 2.164477  7.660721       2.977005 
1 1 1 10 18 12 o 59.43516 3.816678  35.78578       3.166597  42.36131       6.333194  29.21024       6.333194  64.96685 4.874174  53.90347 5.874569  11.06338       7.633357 
1 1 1 10 18 13 o 98.95264 2.240760  98.09988       3.134285  94.67479       6.268569  101.5250       6.268569  97.22196 3.223844  100.6833 3.113014  -3.461342      4.481520 
1 1 1 10 18 14 o 99.50894 2.576158  99.32774       3.618968  92.54218       7.237936  106.1133       7.237936  96.09942 3.765858  102.9185 3.516344  -6.819054      5.152317 
1 1 1 10 18 15 o 168.5187 2.060871  284.3636       4.911457  283.0550       9.822913  285.6723       9.822913  168.1304 2.921219  168.9070 2.907788  -0.7765656     4.121741 
1 1 1 10 18 16 o 69.14090 3.406423  48.33907       3.295846  40.32565       6.591691  56.35250       6.591691  63.34590 5.202935  74.93590 4.398220  -11.59000      6.812846 
1 1 1 10 18 17 f 48.25609 5.804464  24.73500       3.732061  33.47546       7.464121  15.99454       7.464121  57.62637 6.476307  38.88581 9.634556  18.74056       11.60893 
1 1 1 10 18 18 o 143.0111 2.468373  205.0371       4.992237  204.7302       9.984474  205.3441       9.984474  142.9038 3.493425  143.1185 3.488185  -0.2146454     4.936746 
1 1 1 10 18 19 o 281.2538 2.372119  792.8609       9.435166  791.9724       18.87033  793.7495       18.87033  281.0958 3.356566  281.4117 3.352798  -0.3159485     4.744238 
1 1 1 10 18 20 o 221.6412 2.346079  492.5835       7.351028  477.1868       14.70206  507.9803       14.70206  218.1679 3.369437  225.1146 3.265461  -6.946686      4.692157 
1 1 1 10 18 21 o 151.8715 2.594078  231.8401       5.557701  213.0667       11.11540  250.6135       11.11540  145.6908 3.814722  158.0522 3.516371  -12.36136      5.188157 
1 1 1 10 18 22 o 52.17894 7.868930  29.58183       5.896979  44.42929       11.79396  14.73437       11.79396  65.90818 8.947265  38.44971 12.94707  27.45847       15.73786 
1 1 1 10 18 23 o 140.3087 2.487581  198.2839       4.911457  175.5846       9.822913  220.9832       9.822913  132.2196 3.714621  148.3977 3.309657  -16.17815      4.975162 
1 1 1 10 18 24 o 74.81786 6.497047  57.83886       6.866345  54.70458       13.73269  60.97314       13.73269  72.72325 9.441748  76.91247 8.927480  -4.189217      12.99409 
1 1 1 10 18 25 o 81.23093 5.965650  68.71193       6.737096  82.78390       13.47419  54.63995       13.47419  89.89263 7.494604  72.56921 9.283685  17.32342       11.93130 
1 1 1 10 18 26 o 50.47780 13.63356  28.88712       14.08813  28.88712       14.08813  ?              ?         50.47780 13.63356  ?        ?         ?              ?        
1 1 1 10 18 27 o 38.12438 12.45901  15.70374       10.92153  15.70374       10.92153  ?              ?         38.12438 12.45901  ?        ?         ?              ?        
1 1 1 10 18 28 f 51.51423 13.93372  30.92279       14.70206  30.92279       14.70206  ?              ?         51.51423 13.93372  ?        ?         ?              ?        
1 1 1 10 18 29 o 53.02887 14.77967  33.89552       16.25304  33.89552       16.25304  ?              ?         53.02887 14.77967  ?        ?         ?              ?        
1 1 1 10 18 30 o 70.45850 11.57963  55.38313       16.31767  55.38313       16.31767  ?              ?         70.45850 11.57963  ?        ?         ?              ?        
1 1 1 10 18 31 o 41.06613 15.75188  19.22577       18.19178  19.22577       18.19178  ?              ?         41.06613 15.75188  ?        ?         ?              ?        
1 1 1 10 18 32 o 100.1546 10.43687  112.4142       20.90600  112.4142       20.90600  ?              ?         100.1546 10.43687  ?        ?         ?              ?        
1 1 1 10 19 0  o 160.6224 2.616747  258.3038       8.401175  258.3038       8.401175  258.3038       8.401175  160.6224 2.616747  160.6224 2.616747  0.000000       0.000000 
1 1 1 10 19 1  o 338.4143 1.944715  1146.357       9.305918  1168.410       18.61184  1124.303       18.61184  341.6726 2.723636  335.1560 2.776593  6.516602       3.889430 
1 1 1 10 19 2  o 262.3257 1.593975  688.5733       5.913135  696.1343       11.82627  681.0122       11.82627  263.7668 2.241804  260.8846 2.266572  2.882294       3.187951 
1 1 1 10 19 3  o 182.9091 1.380428  334.7222       3.570500  329.8108       7.140999  339.6337       7.140999  181.5665 1.966497  184.2517 1.937839  -2.685196      2.760857 
1 1 1 10 19 4  o 263.9797 1.735579  697.3945       6.478599  685.3097       12.95720  709.4792       12.95720  261.6908 2.475669  266.2687 2.433106  -4.577942      3.471159 
1 1 1 10 19 5  o 209.2139 1.619316  438.5252       4.782208  469.3672       9.564416  407.6832       9.564416  216.5848 2.208007  201.8430 2.369272  14.74185       3.238633 
1 1 1 10 19 6  o 133.1863 1.390698  177.5718       2.617289  169.2837       5.234579  185.8598       5.234579  130.0749 2.012141  136.2978 1.920273  -6.222916      2.781396 
1 1 1 10 19 7  o 393.1740 2.444486  1548.805       13.58729  1596.417       27.17457  1501.193       27.17457  399.2288 3.403383  387.1191 3.509846  12.10965       4.888971 
1 1 1 10 19 8  o 173.7193 1.532972  302.0869       3.764373  291.3915       7.528745  312.7822       7.528745  170.6409 2.206020  176.7976 2.129199  -6.156677      3.065944 
1 1 1 10 19 9  o 158.2806 1.532553  250.9690       3.425095  267.2220       6.850189  234.7159       6.850189  163.4149 2.095951  153.1464 2.236485  10.26849       3.065106 
1 1 1 10 19 10 o 145.8084 1.443841  212.9536       2.972723  199.3987       5.945447  226.5086       5.945447  141.1602 2.105923  150.4566 1.975802  -9.296432      2.887681 
1 1 1 10 19 11 o 106.8811 1.828089  114.3691       2.762694  116.9056       5.525389  111.8326       5.525389  108.0677 2.556448  105.6945 2.613849  2.373207       3.656177 
1 1 1 10 19 12 o 23.94188 6.258439  4.475242       2.827319  3.489719       5.654637  5.460764       5.654637  22.80653 8.772883  25.07722 8.927977  -2.270691      12.51688 
1 1 1 10 19 13 o 81.29645 2.585665  66.22388       2.972723  65.88460       5.945447  66.56316       5.945447  81.08778 3.666057  81.50511 3.647285  -0.4173355     5.171330 
1 1 1 10 19 14 o 166.6492 2.003080  278.2404       4.717583  290.0991       9.435166  266.3819       9.435166  170.2072 2.771671  163.0913 2.892603  7.115891       4.006159 
1 1 1 10 19 15 o 139.3438 2.377952  194.6003       4.685271  190.5451       9.370542  198.6555       9.370542  137.8887 3.397864  140.7989 3.327633  -2.910187      4.755904 
1 1 1 10 19 16 o 84.85205 2.672027  72.31473       3.198909  66.62779       6.397818  78.00168       6.397818  81.50095 3.924996  88.20315 3.626751  -6.702194      5.344054 
1 1 1 10 19 17 o 91.68533 3.464056  84.48029       4.491398  83.59171       8.982796  85.36887       8.982796  91.20074 4.924738  92.16991 4.872954  -0.9691772     6.928111 
1 1 1 10 19 18 o 95.69227 3.057765  91.96056       4.135963  88.60010       8.271927  95.32103       8.271927  93.93639 4.402940  97.44814 4.244271  -3.511749      6.115531 
1 1 1 10 19 19 o 194.9930 2.350362  381.3003       6.478599  368.3915       12.95720  394.2090       12.95720  191.6830 3.379850  198.3031 3.267019  -6.620071      4.700723 
1 1 1 10 19 20 o 35.28832 6.987010  12.86026       3.845154  6.785565       7.690307  18.93496       7.690307  28.35855 10.38009  42.21809 9.355579  -13.85953      13.97402 
1 1 1 10 19 21 o 269.1086 2.190505  726.2170       8.336551  727.2510       16.67310  725.1830       16.67310  269.3007 3.095630  268.9164 3.100053  0.3842163      4.381011 
1 1 1 10 19 22 f 119.6732 3.787677  144.9526       6.381662  129.2812       12.76332  160.6240       12.76332  113.1256 5.641219  126.2208 5.055952  -13.09518      7.575355 
1 1 1 10 19 23 o 185.9344 2.340923  347.1786       6.155477  347.2271       12.31095  347.1301       12.31095  185.9474 3.310332  185.9213 3.310796  0.2606201E-01  4.681845 
1 1 1 10 19 24 o 32.17654 12.63545  7.431809       11.85858  7.431809       11.85858  ?              ?         32.17654 12.63545  ?        ?         ?              ?        
1 1 1 10 19 25 o 125.0901 4.114917  159.9778       7.221780  182.7579       14.44356  137.1977       14.44356  134.1956 5.381533  115.9846 6.226498  18.21097       8.229835 
1 1 1 10 19 26 o 89.36572 6.836030  85.78893       8.336551  110.3785       16.67310  61.19933       16.67310  103.1236 8.084042  75.60787 11.02604  27.51569       13.67206 
1 1 1 10 19 27 o 47.41009 11.81875  25.36509       11.18003  25.36509       11.18003  ?              ?         47.41009 11.81875  ?        ?         ?              ?        
1 1 1 10 19 28 o 111.4899 4.720537  128.4572       7.431809  136.2929       14.86362  120.6215       14.86362  115.0040 6.462219  107.9758 6.882847  7.028183       9.441073 
1 1 1 10 19 29 o 71.79709 11.70128  57.58036       16.80235  57.58036       16.80235  ?              ?         71.79709 11.70128  ?        ?         ?              ?        
1 1 1 10 19 30 f 41.15170 16.33936  18.28871       20.03357  18.28871       20.03357  ?              ?         41.15170 16.33936  ?        ?         ?              ?        
1 1 1 10 19 31 o 83.54841 9.204612  75.96602       15.38061  75.96602       15.38061  ?              ?         83.54841 9.204612  ?        ?         ?              ?        
1 1 1 10 19 32 o 35.25578 15.02889  10.14603       18.67646  10.14603       18.67646  ?              ?         35.25578 15.02889  ?        ?         ?              ?        
1 1 1 10 20 0  o 291.5035 3.548274  850.8776       20.67982  850.8776       20.67982  850.8776       20.67982  291.5035 3.548274  291.5035 3.548274  0.000000       0.000000 
1 1 1 10 20 1  o 250.1761 1.634779  626.3561       5.783886  625.9522       11.56777  626.7600       11.56777  250.0953 2.312673  250.2568 2.311181  -0.1614685     3.269558 
1 1 1 10 20 2  o 195.5161 1.492168  382.8836       4.119807  406.8108       8.239614  358.9564       8.239614  201.6350 2.043200  189.3971 2.175222  12.23796       2.984335 
1 1 1 10 20 3  o 85.08907 1.853501  72.49245       2.229543  74.80278       4.459085  70.18213       4.459085  86.44666 2.579096  83.73148 2.662730  2.715179       3.707002 
1 1 1 10 20 4  o 139.4856 1.470371  195.0688       2.891943  212.3235       5.783886  177.8141       5.783886  145.6707 1.985261  133.3004 2.169493  12.37025       2.940741 
1 1 1 10 20 5  o 292.4692 1.853503  856.8878       7.657995  902.9972       15.31599  810.7780       15.31599  300.3520 2.549674  284.5864 2.690921  15.76559       3.707006 
1 1 1 10 20 6  o 129.8558 1.347758  168.8636       2.471884  158.9761       4.943769  178.7512       4.943769  126.0487 1.961056  133.6629 1.849342  -7.614250      2.695516 
1 1 1 10 20 7  o 118.2655 1.671497  140.0088       2.795006  143.4016       5.590013  136.6160       5.590013  119.6999 2.335012  116.8311 2.392349  2.868790       3.342995 
1 1 1 10 20 8  o 58.18967 2.322703  33.97629       1.906421  36.80361       3.812841  31.14897       3.812841  60.61906 3.144919  55.76027 3.418959  4.858795       4.645406 
1 1 1 10 20 9  o 124.6742 1.658532  155.5672       2.924255  155.6156       5.848510  155.5187       5.848510  124.6936 2.345153  124.6547 2.345884  0.3887939E-01  3.317064 
1 1 1 10 20 10 o 82.68636 1.941528  68.61499       2.261855  61.78095       4.523710  75.44902       4.523710  78.55386 2.879369  86.81886 2.605258  -8.265007      3.883057 
1 1 1 10 20 11 o 139.2832 1.624121  194.1641       3.198909  191.5145       6.397818  196.8137       6.397818  138.3321 2.312486  140.2344 2.281116  -1.902313      3.248243 
1 1 1 10 20 12 o 210.3749 1.890239  443.2105       5.622325  431.7235       11.24465  454.6974       11.24465  207.6448 2.707664  213.1051 2.638288  -5.460251      3.780477 
1 1 1 10 20 13 o 121.1193 1.820596  146.8913       3.118129  149.4117       6.236257  144.3710       6.236257  122.1598 2.552500  120.0789 2.596734  2.080879       3.641193 
1 1 1 10 20 14 o 58.66146 4.759156  35.02644       3.893622  28.40244       7.787243  41.65044       7.787243  53.01550 7.344308  64.30742 6.054701  -11.29192      9.518312 
1 1 1 10 20 15 o 83.64265 2.917794  70.34369       3.441251  64.13975       6.882501  76.54763       6.882501  79.93405 4.305112  87.35125 3.939555  -7.417198      5.835588 
1 1 1 10 20 16 o 201.3528 2.093657  406.1645       5.961604  410.0743       11.92321  402.2548       11.92321  202.3237 2.946567  200.3820 2.975120  1.941757       4.187314 
1 1 1 10 20 17 o 175.7749 2.326838  309.7126       5.783886  306.4491       11.56777  312.9761       11.56777  174.8466 3.307978  176.7032 3.273221  -1.856659      4.653675 
1 1 1 10 20 18 o 108.3244 3.010611  117.9880       4.604490  110.2170       9.208981  125.7591       9.208981  104.7375 4.396221  111.9114 4.114408  -7.173904      6.021221 
1 1 1 10 20 19 f 179.6069 2.580070  324.0915       6.543223  344.9006       13.08645  303.2824       13.08645  185.3999 3.529249  173.8140 3.764498  11.58589       5.160140 
1 1 1 10 20 20 o 77.04832 4.477997  60.08456       4.879144  60.71465       9.758288  59.45447       9.758288  77.45721 6.299148  76.63943 6.366363  0.8177795      8.955995 
1 1 1 10 20 21 o 120.6743 3.836536  147.1175       6.543223  141.1075       13.08645  153.1276       13.08645  118.1841 5.536466  123.1645 5.312588  -4.980408      7.673073 
1 1 1 10 20 22 f 94.69366 3.884733  90.71654       5.202266  91.18507       10.40453  90.24801       10.40453  94.94106 5.479470  94.44628 5.508175  0.4947739      7.769465 
1 1 1 10 20 23 o 28.91634 11.60971  4.943769       10.24297  4.943769       10.24297  ?              ?         28.91634 11.60971  ?        ?         ?              ?        
1 1 1 10 20 24 o 134.2701 3.636036  182.8387       6.898657  191.2883       13.79731  174.3890       13.79731  137.4166 5.020251  131.1236 5.261188  6.293015       7.272071 
1 1 1 10 20 25 o 57.79956 11.72917  37.12674       13.08645  37.12674       13.08645  ?              ?         57.79956 11.72917  ?        ?         ?              ?        
1 1 1 10 20 26 o 64.16065 10.12265  43.84768       12.98951  43.84768       12.98951  ?              ?         64.16065 10.12265  ?        ?         ?              ?        
1 1 1 10 20 27 o 45.80819 14.53556  24.62191       14.92824  24.62191       14.92824  ?              ?         45.80819 14.53556  ?        ?         ?              ?        
1 1 1 10 20 28 o 65.61094 13.98260  51.47336       17.80403  51.47336       17.80403  ?              ?         65.61094 13.98260  ?        ?         ?              ?        
1 1 1 10 20 29 o 50.82831 15.37890  32.69996       16.96391  32.69996       16.96391  ?              ?         50.82831 15.37890  ?        ?         ?              ?        
1 1 1 10 20 30 o 100.3722 8.836817  108.7629       17.73941  108.7629       17.73941  ?              ?         100.3722 8.836817  ?        ?         ?              ?        
1 1 1 10 20 31 o 89.64651 11.33585  92.73605       20.32438  92.73605       20.32438  ?              ?         89.64651 11.33585  ?        ?         ?              ?        
1 1 1 10 21 0  o 74.88286 4.191540  56.67562       6.236257  56.67562       6.236257  56.67562       6.236257  74.88286 4.191540  74.88286 4.191540  0.000000       0.000000 
1 1 1 10 21 1  o 58.74197 2.318588  34.60638       1.922577  37.02979       3.845154  32.18296       3.845154  60.80474 3.161887  56.67921 3.392032  4.125530       4.637177 
1 1 1 10 21 2  o 16.53310 4.762705  -0.6947128     1.987201  -4.911457      3.974402  3.522031       3.974402  12.45682 5.910223  20.60938 7.470121  -8.152567      9.525411 
1 1 1 10 21 3  o 137.5907 1.494558  189.4465       2.908099  190.7390       5.816198  188.1540       5.816198  138.0603 2.106397  137.1210 2.120828  0.9393768      2.989117 
1 1 1 10 21 4  o 225.2886 1.749504  508.0450       5.573857  512.6332       11.14771  503.4566       11.14771  226.3069 2.462964  224.2703 2.485330  2.036636       3.499008 
1 1 1 10 21 5  o 164.8375 1.554311  272.1334       3.618968  287.5464       7.237936  256.7206       7.237936  169.5127 2.134925  160.1623 2.259563  9.350372       3.108622 
1 1 1 10 21 6  o 202.9695 1.542654  412.3361       4.426773  423.8393       8.853546  400.8330       8.853546  205.8032 2.150974  200.1358 2.211885  5.667419       3.085308 
1 1 1 10 21 7  o 246.0478 1.714017  606.0802       5.961604  585.5942       11.92321  626.5661       11.92321  241.8848 2.464646  250.2108 2.382633  -8.325989      3.428034 
1 1 1 10 21 8  o 68.20244 2.328960  47.49895       2.181074  60.52078       4.362149  34.47713       4.362149  77.74889 2.805281  58.65599 3.718417  19.09290       4.657921 
1 1 1 10 21 9  o 308.4892 1.833246  952.7903       7.997272  939.0575       15.99454  966.5229       15.99454  306.2634 2.611240  310.7150 2.573829  -4.451599      3.666493 
1 1 1 10 21 10 o 83.46992 2.289080  69.87516       2.698070  65.46455       5.396140  74.28577       5.396140  80.82789 3.338043  86.11197 3.133212  -5.284081      4.578160 
1 1 1 10 21 11 o 63.81632 3.992345  40.97189       3.602812  40.39027       7.205624  41.55351       7.205624  63.36062 5.686200  64.27202 5.605568  -0.9113998     7.984689 
1 1 1 10 21 12 o 68.47973 3.393994  48.09673       3.182753  61.81327       6.365506  34.38020       6.365506  78.49476 4.054733  58.46469 5.443889  20.03006       6.787989 
1 1 1 10 21 13 o 113.0127 2.800139  128.1341       4.475242  127.4071       8.950483  128.8611       8.950483  112.6910 3.971249  113.3344 3.948707  -0.6433105     5.600277 
1 1 1 10 21 14 o 114.3140 2.052403  131.0583       3.312002  121.9786       6.624004  140.1381       6.624004  110.3426 3.001562  118.2854 2.800009  -7.942795      4.104805 
1 1 1 10 21 15 o 193.6703 2.212897  375.9688       6.058540  363.8032       12.11708  388.1343       12.11708  190.5296 3.179842  196.8111 3.078352  -6.281570      4.425794 
1 1 1 10 21 16 o 108.9443 3.182682  119.3775       4.895300  127.3424       9.790600  111.4125       9.790600  112.5998 4.347519  105.2888 4.649403  7.311043       6.365365 
1 1 1 10 21 17 o 125.1418 2.531017  157.2312       4.475242  164.9539       8.950483  149.5086       8.950483  128.2274 3.490083  122.0563 3.666539  6.171089       5.062034 
1 1 1 10 21 18 o 62.83282 6.128421  42.19975       5.008393  27.04532       10.01679  57.35418       10.01679  50.40033 10.29321  75.26532 6.654318  -24.86499      12.25684 
1 1 1 10 21 19 f 168.0822 2.372312  283.5235       5.638482  288.2896       11.27696  278.7574       11.27696  169.5000 3.326538  166.6644 3.383134  2.835556       4.744623 
1 1 1 10 21 20 o 225.5341 2.492425  510.9854       7.948804  519.6773       15.89761  502.2934       15.89761  227.4611 3.494578  223.6071 3.554808  3.853958       4.984851 
1 1 1 10 21 21 o 138.7592 2.782799  193.7117       5.460764  194.8103       10.92153  192.6131       10.92153  139.1551 3.924229  138.3633 3.946684  0.7917480      5.565598 
1 1 1 10 21 22 o 101.5838 4.663756  105.3701       6.688628  98.42301       13.37726  112.3173       13.37726  98.16441 6.813701  105.0032 6.369927  -6.838814      9.327513 
1 1 1 10 21 23 o 145.1431 3.550220  213.4545       7.286404  217.2673       14.57281  209.6416       14.57281  146.4566 4.975130  143.8296 5.065998  2.626968       7.100440 
1 1 1 10 21 24 o 144.3501 4.076708  213.3253       8.271927  186.8292       16.54385  239.8212       16.54385  135.1725 6.119536  153.5278 5.387901  -18.35536      8.153417 
1 1 1 10 21 25 o 91.88920 7.982302  87.88922       14.66974  87.88922       14.66974  ?              ?         91.88920 7.982302  ?        ?         ?              ?        
1 1 1 10 21 26 o 20.09756 9.889929  -25.20353      13.76500  -25.20353      13.76500  ?              ?         20.09756 9.889929  ?        ?         ?              ?        
1 1 1 10 21 27 o 111.3764 7.107875  129.3781       15.83298  129.3781       15.83298  ?              ?         111.3764 7.107875  ?        ?         ?              ?        
1 1 1 10 21 28 o 49.98475 17.29928  32.73227       21.09988  32.73227       21.09988  ?              ?         49.98475 17.29928  ?        ?         ?              ?        
1 1 1 10 21 29 f 30.32489 13.91051  -5.169954      19.29039  -5.169954      19.29039  ?              ?         30.32489 13.91051  ?        ?         ?              ?        
1 1 1 10 21 30 o 62.38846 14.82938  50.43937       18.25640  50.43937       18.25640  ?              ?         62.38846 14.82938  ?        ?         ?              ?        
1 1 1 10 22 0  o 388.6240 4.715889  1513.407       36.64205  1513.407       36.64205  1513.407       36.64205  388.6240 4.715889  388.6240 4.715889  0.000000       0.000000 
1 1 1 10 22 1  o 61.74058 2.444699  38.20919       2.132606  40.09946       4.265213  36.31893       4.265213  63.27139 3.370569  60.20977 3.541960  3.061623       4.889399 
1 1 1 10 22 2  o 263.9454 1.705336  697.2814       6.365506  693.0324       12.73101  701.5305       12.73101  263.1405 2.419052  264.7503 2.404343  -1.609833      3.410671 
1 1 1 10 22 3  o 156.2961 1.476857  244.4904       3.263534  238.0441       6.527067  250.9366       6.527067  154.2339 2.115965  158.3583 2.060855  -4.124420      2.953714 
1 1 1 10 22 4  o 192.6902 1.466350  371.8813       3.990559  394.0152       7.981117  349.7474       7.981117  198.4336 2.011029  186.9469 2.134595  11.48676       2.932701 
1 1 1 10 22 5  o 306.5656 1.855787  940.9317       8.045742  939.3161       16.09148  942.5473       16.09148  306.3021 2.626734  306.8290 2.622223  -0.5269775     3.711575 
1 1 1 10 22 6  o 37.80524 4.739708  15.81683       2.374948  25.23584       4.749896  6.397818       4.749896  50.13433 4.737168  25.47614 8.210881  24.65820       9.479416 
1 1 1 10 22 7  o 86.91107 2.178294  75.88524       2.665757  84.01176       5.331515  67.75871       5.331515  91.58627 2.910652  82.23588 3.241600  9.350388       4.356589 
1 1 1 10 22 8  o 151.3524 1.502538  229.3198       3.215065  236.0407       6.430130  222.5988       6.430130  153.5727 2.093513  149.1322 2.155850  4.440582       3.005077 
1 1 1 10 22 9  o 247.1903 1.733680  611.8802       6.058540  630.2497       12.11708  593.5107       12.11708  250.9059 2.414666  243.4746 2.488366  7.431305       3.467359 
1 1 1 10 22 10 o 90.61344 2.307757  82.29920       2.956567  80.16660       5.913135  84.43182       5.913135  89.43668 3.305766  91.79020 3.221005  -2.353516      4.615513 
1 1 1 10 22 11 o 114.8031 1.980258  132.0116       3.215065  132.2862       6.430130  131.7369       6.430130  114.9227 2.797589  114.6835 2.803424  0.2392349      3.960516 
1 1 1 10 22 12 o 59.08563 4.162458  35.18800       3.473563  33.12002       6.947125  37.25598       6.947125  57.33564 6.058296  60.83562 5.709752  -3.499977      8.324916 
1 1 1 10 22 13 o 70.74487 3.898474  50.56861       3.877466  44.30005       7.754931  56.83718       7.754931  66.31446 5.847089  75.17527 5.157900  -8.860809      7.796947 
1 1 1 10 22 14 o 153.8970 1.937465  237.2524       4.216744  238.0764       8.433488  236.4285       8.433488  154.1647 2.735219  153.6293 2.744752  0.5354004      3.874930 
1 1 1 10 22 15 o 40.92117 7.741671  17.83634       4.636803  21.93999       9.273605  13.73269       9.273605  45.33995 10.43635  36.50240 11.43750  8.837555       15.48334 
1 1 1 10 22 16 o 104.8237 2.806753  110.5078       4.152120  102.3005       8.304239  118.7151       8.304239  100.9089 4.114722  108.7385 3.818445  -7.829628      5.613506 
1 1 1 10 22 17 o 117.3974 3.319402  139.8311       5.444608  115.0638       10.88922  164.5984       10.88922  106.8489 5.095614  127.9459 4.255399  -21.09698      6.638803 
1 1 1 10 22 18 f 77.21169 4.169327  60.53693       4.523710  68.30801       9.047421  52.76585       9.047421  82.24401 5.500352  72.17936 6.267318  10.06465       8.338654 
1 1 1 10 22 19 o 63.08956 6.558359  42.89447       5.428452  28.24088       10.85690  57.54805       10.85690  51.07022 10.94588  75.10890 7.227441  -24.03868      13.11672 
1 1 1 10 22 20 o 70.00705 6.946069  52.34579       6.510911  65.65842       13.02182  39.03315       13.02182  79.93877 8.144873  60.07532 11.25400  19.86345       13.89214 
1 1 1 10 22 21 o 53.21190 10.39002  30.66429       10.66303  30.66429       10.66303  ?              ?         53.21190 10.39002  ?        ?         ?              ?        
1 1 1 10 22 22 o 35.29266 12.87670  11.82627       11.82627  11.82627       11.82627  ?              ?         35.29266 12.87670  ?        ?         ?              ?        
1 1 1 10 22 23 o 31.77588 12.75978  6.947125       12.37558  6.947125       12.37558  ?              ?         31.77588 12.75978  ?        ?         ?              ?        
1 1 1 10 22 24 o 89.13545 8.464536  83.20395       15.08980  83.20395       15.08980  ?              ?         89.13545 8.464536  ?        ?         ?              ?        
1 1 1 10 22 25 o 142.6868 3.910933  208.3492       7.884180  197.9769       15.76836  218.7214       15.76836  139.0522 5.669942  146.3214 5.388261  -7.269211      7.821867 
1 1 1 10 22 26 o 158.0886 4.721899  259.5317       10.54994  269.9362       21.09988  249.1272       21.09988  161.3793 6.537354  154.7979 6.815299  6.581451       9.443797 
1 1 1 10 22 27 o 34.01595 13.66017  9.919850       14.18506  9.919850       14.18506  ?              ?         34.01595 13.66017  ?        ?         ?              ?        
1 1 1 10 22 28 o 29.84019 13.79063  -6.850189      19.38733  -6.850189      19.38733  ?              ?         29.84019 13.79063  ?        ?         ?              ?        
1 1 1 10 22 29 o 37.82317 15.80210  14.18506       19.96895  14.18506       19.96895  ?              ?         37.82317 15.80210  ?        ?         ?              ?        
1 1 1 10 23 0  o 104.1895 3.528840  109.0537       7.334872  109.0537       7.334872  109.0537       7.334872  104.1895 3.528840  104.1895 3.528840  0.000000       0.000000 
1 1 1 10 23 1  o 161.0647 1.383298  259.6286       3.150441  264.6047       6.300881  254.6525       6.300881  162.6095 1.937428  159.5200 1.974951  3.089493       2.766597 
1 1 1 10 23 2  o 197.7190 1.542745  391.2847       4.313681  388.2636       8.627361  394.3060       8.627361  196.9550 2.190186  198.4830 2.173325  -1.528030      3.085491 
1 1 1 10 23 3  o 197.5051 1.515682  390.4608       4.232900  398.1511       8.465800  382.7705       8.465800  199.4520 2.122265  195.5583 2.164521  3.893723       3.031363 
1 1 1 10 23 4  o 181.0249 1.539852  328.0013       3.942090  329.9077       7.884180  326.0949       7.884180  181.5514 2.171335  180.4983 2.184004  1.053131       3.079703 
1 1 1 10 23 5  o 28.33626 5.712005  8.239614       2.471884  5.590013       4.943769  10.88922       4.943769  24.50167 8.382445  32.17085 7.761610  -7.669180      11.42401 
1 1 1 10 23 6  o 122.7787 1.665528  150.9142       2.891943  151.0596       5.783886  150.7688       5.783886  122.8379 2.354276  122.7195 2.356548  0.1184311      3.331056 
1 1 1 10 23 7  o 246.0356 1.779029  606.2740       6.187789  587.2745       12.37558  625.2737       12.37558  242.1745 2.555096  249.8967 2.476138  -7.722290      3.558058 
1 1 1 10 23 8  o 80.62479 2.524929  65.70689       2.843475  77.51700       5.686950  53.89677       5.686950  87.94891 3.233099  73.30067 3.879194  14.64825       5.049858 
1 1 1 10 23 9  o 187.1876 1.734159  350.9429       4.588334  363.9971       9.176668  337.8888       9.176668  190.6745 2.406370  183.7007 2.497722  6.973816       3.468318 
1 1 1 10 23 10 o 217.6184 1.778329  474.9088       5.460764  438.3798       10.92153  511.4377       10.92153  209.2255 2.609990  226.0113 2.416147  -16.78580      3.556657 
1 1 1 10 23 11 o 92.77784 3.327757  88.03464       4.249056  64.88292       8.498112  111.1863       8.498112  80.30088 5.291419  105.2548 4.036924  -24.95392      6.655514 
1 1 1 10 23 12 o 104.4722 3.083738  109.6353       4.556022  110.3785       9.112044  108.8922       9.112044  104.8279 4.346191  104.1166 4.375886  0.7113647      6.167476 
1 1 1 10 23 13 o 121.7118 2.404328  149.7994       4.087495  176.7155       8.174990  122.8833       8.174990  132.7691 3.078649  110.6545 3.693925  22.11460       4.808655 
1 1 1 10 23 14 o 76.10892 4.278827  58.51741       4.604490  57.12799       9.208981  59.90684       9.208981  75.19614 6.123308  77.02170 5.978173  -1.825562      8.557654 
1 1 1 10 23 15 o 40.57162 7.011848  17.67478       4.152120  24.91272       8.304239  10.43684       8.304239  48.62538 8.867736  32.51787 10.86404  16.10751       14.02370 
1 1 1 10 23 16 o 77.55034 4.786571  61.36089       5.202266  70.69912       10.40453  52.02267       10.40453  83.57109 6.224960  71.52959 7.272888  12.04150       9.573141 
1 1 1 10 23 17 o 26.61423 7.067281  0.5008392      4.426773  -11.89089      8.853546  12.89257       8.853546  18.00623 8.627847  35.22223 11.19581  -17.21600      14.13456 
1 1 1 10 23 18 o 72.55831 5.646406  54.75305       5.654637  68.14646       11.30927  41.35963       11.30927  81.78773 6.913797  63.32890 8.929000  18.45883       11.29281 
1 1 1 10 23 19 o 110.7880 3.826800  124.3859       5.993915  127.8917       11.98783  120.8800       11.98783  112.3702 5.334077  109.2058 5.488644  3.164490       7.653600 
1 1 1 10 23 20 o 83.30349 4.106029  70.65065       4.830676  66.46622       9.661352  74.83508       9.661352  80.79193 5.979156  85.81505 5.629171  -5.023117      8.212057 
1 1 1 10 23 21 o 54.72233 11.16279  32.95846       11.79396  32.95846       11.79396  ?              ?         54.72233 11.16279  ?        ?         ?              ?        
1 1 1 10 23 22 o 44.03014 12.55608  21.97231       11.60008  21.97231       11.60008  ?              ?         44.03014 12.55608  ?        ?         ?              ?        
1 1 1 10 23 23 o 92.35706 6.857293  88.05078       12.66639  88.05078       12.66639  ?              ?         92.35706 6.857293  ?        ?         ?              ?        
1 1 1 10 23 24 o 22.19877 10.64458  -15.96223      13.53882  -15.96223      13.53882  ?              ?         22.19877 10.64458  ?        ?         ?              ?        
1 1 1 10 23 25 o 144.4802 4.580013  216.9765       9.305918  242.4709       18.61184  191.4822       18.61184  153.3029 6.070280  135.6574 6.859868  17.64557       9.160026 
1 1 1 10 23 26 f 44.41579 14.30076  24.10491       14.41125  24.10491       14.41125  ?              ?         44.41579 14.30076  ?        ?         ?              ?        
1 1 1 10 23 27 o 30.04372 13.34470  0.2908099      16.12379  0.2908099      16.12379  ?              ?         30.04372 13.34470  ?        ?         ?              ?        
1 1 1 10 23 28 f 94.32201 10.63691  100.9757       20.06589  100.9757       20.06589  ?              ?         94.32201 10.63691  ?        ?         ?              ?        
1 1 1 10 24 0  o 63.68608 4.955161  41.39195       6.236257  41.39195       6.236257  41.39195       6.236257  63.68608 4.955161  63.68608 4.955161  0.000000       0.000000 
1 1 1 10 24 1  o 165.3633 1.418057  273.9106       3.312002  289.9052       6.624004  257.9161       6.624004  170.1995 1.945953  160.5271 2.063204  9.672363       2.836114 
1 1 1 10 24 2  o 67.04290 2.649826  45.36635       2.488041  52.60429       4.976081  38.12841       4.976081  72.44089 3.434580  61.64491 4.036084  10.79597       5.299653 
1 1 1 10 24 3  o 60.07262 3.185520  36.73899       2.649601  45.30172       5.299203  28.17625       5.299203  67.19962 3.942882  52.94564 5.004381  14.25398       6.371040 
1 1 1 10 24 4  o 187.1644 1.612124  350.7814       4.265213  338.6320       8.530425  362.9308       8.530425  183.9187 2.319074  190.4100 2.240015  -6.491272      3.224247 
1 1 1 10 24 5  o 62.22820 2.717368  39.01700       2.374948  33.76626       4.749896  44.26773       4.749896  58.00926 4.094084  66.44714 3.574191  -8.437874      5.434737 
1 1 1 10 24 6  o 170.5049 1.715449  291.1008       4.135963  285.8662       8.271927  296.3353       8.271927  168.9698 2.447753  172.0399 2.404073  -3.070053      3.430898 
1 1 1 10 24 7  o 111.5531 1.987134  125.0967       3.118129  110.2170       6.236257  139.9765       6.236257  104.8837 2.972938  118.2225 2.637509  -13.33875      3.974269 
1 1 1 10 24 8  o 144.9265 1.647988  210.3363       3.376626  204.3101       6.753253  216.3626       6.753253  142.8475 2.363798  147.0056 2.296937  -4.158127      3.295977 
1 1 1 10 24 9  o 68.16497 3.088796  46.72346       2.972723  43.65380       5.945447  49.79313       5.945447  65.91333 4.510049  70.41661 4.221623  -4.503281      6.177592 
1 1 1 10 24 10 o 85.19742 3.941399  73.96265       4.669115  58.54973       9.338230  89.37559       9.338230  76.15199 6.131310  94.24284 4.954345  -18.09084      7.882798 
1 1 1 10 24 11 o 33.95539 5.976573  10.80844       3.554343  -0.3877466     7.108687  22.00462       7.108687  21.36881 9.195440  46.54198 7.636855  -25.17317      11.95315 
1 1 1 10 24 12 o 48.13533 6.779840  24.57344       4.507554  17.80403       9.015107  31.34285       9.015107  40.79850 10.85525  55.47216 8.125794  -14.67366      13.55968 
1 1 1 10 24 13 o 41.14267 7.847478  18.06253       4.830676  11.89089       9.661352  24.23416       9.661352  34.72449 11.71820  47.56085 10.44105  -12.83635      15.69496 
1 1 1 10 24 14 o 51.20481 6.257249  29.00021       4.200588  43.78305       8.401175  14.21737       8.401175  65.74162 6.389542  36.66800 10.76041  29.07362       12.51450 
1 1 1 10 24 15 o 57.73519 6.319558  34.34789       5.153798  36.22199       10.30760  32.47377       10.30760  59.35822 8.682536  56.11217 9.184813  3.246044       12.63912 
1 1 1 10 24 16 o 82.81512 3.857689  69.95595       4.459085  57.12799       8.918171  82.78390       8.918171  75.07018 5.939889  90.56005 4.923899  -15.48987      7.715378 
1 1 1 10 24 17 o 68.30303 6.656199  50.24549       5.977760  34.12170       11.95552  66.36929       11.95552  56.09870 11.04933  80.50736 7.425109  -24.40866      13.31240 
1 1 1 10 24 18 o 75.01047 6.575537  61.08624       6.397818  39.29165       12.79564  82.88083       12.79564  60.09496 11.06047  89.92596 7.114540  -29.83100      13.15107 
1 1 1 10 24 19 o 90.58928 5.066829  84.51260       6.462442  93.44691       12.92488  75.57827       12.92488  95.52052 6.765503  85.65805 7.544466  9.862465       10.13366 
1 1 1 10 24 20 o 31.70676 10.56399  10.40453       7.851868  10.40453       7.851868  ?              ?         31.70676 10.56399  ?        ?         ?              ?        
1 1 1 10 24 21 o 103.1474 4.514664  109.7323       6.527067  126.1469       13.05413  93.31767       13.05413  111.1042 5.874725  95.19048 6.856849  15.91374       9.029328 
1 1 1 10 24 22 o 87.24765 7.518116  79.16492       13.11876  79.16492       13.11876  ?              ?         87.24765 7.518116  ?        ?         ?              ?        
1 1 1 10 24 23 o 23.32026 10.85284  -8.336551      12.27864  -8.336551      12.27864  ?              ?         23.32026 10.85284  ?        ?         ?              ?        
1 1 1 10 24 24 f 37.05038 13.52762  14.70206       13.05413  14.70206       13.05413  ?              ?         37.05038 13.52762  ?        ?         ?              ?        
1 1 1 10 24 25 o 84.03873 9.093235  76.35376       15.28368  76.35376       15.28368  ?              ?         84.03873 9.093235  ?        ?         ?              ?        
1 1 1 10 24 26 o 56.93426 14.60145  40.97189       16.70542  40.97189       16.70542  ?              ?         56.93426 14.60145  ?        ?         ?              ?        
1 1 1 10 24 27 o 36.32623 15.38505  11.60008       19.35502  11.60008       19.35502  ?              ?         36.32623 15.38505  ?        ?         ?              ?        
1 1 1 10 25 0  o 81.85761 4.388435  67.72640       7.140999  67.72640       7.140999  67.72640       7.140999  81.85761 4.388435  81.85761 4.388435  0.000000       0.000000 
1 1 1 10 25 1  o 159.3098 1.399430  254.1517       3.150441  242.6001       6.300881  265.7033       6.300881  155.6843 2.023609  162.9353 1.933553  -7.251038      2.798860 
1 1 1 10 25 2  o 218.1120 1.356613  476.1366       4.184432  480.5472       8.368864  471.7260       8.368864  219.1230 1.909626  217.1009 1.927414  2.022186       2.713226 
1 1 1 10 25 3  o 91.15626 2.106222  83.28473       2.714226  85.88586       5.428452  80.68359       5.428452  92.58300 2.931668  89.72952 3.024898  2.853485       4.212444 
1 1 1 10 25 4  o 57.53477 3.158150  33.26543       2.568821  34.25095       5.137642  32.27990       5.137642  58.39124 4.399326  56.67832 4.532282  1.712917       6.316300 
1 1 1 10 25 5  o 117.6840 1.896478  138.9102       3.150441  129.1519       6.300881  148.6685       6.300881  113.5380 2.774790  121.8299 2.585933  -8.291946      3.792955 
1 1 1 10 25 6  o 141.9393 1.636181  201.9352       3.279690  189.5435       6.559380  214.3269       6.559380  137.5741 2.383944  146.3044 2.241689  -8.730301      3.272363 
1 1 1 10 25 7  o 95.53086 2.033343  91.47589       2.746538  89.40790       5.493076  93.54385       5.493076  94.44850 2.907974  96.61322 2.842818  -2.164719      4.066686 
1 1 1 10 25 8  o 100.5067 2.331763  101.3634       3.312002  97.00127       6.624004  105.7256       6.624004  98.33658 3.368026  102.6767 3.225659  -4.340164      4.663527 
1 1 1 10 25 9  o 31.75739 6.128942  10.58225       2.891943  7.625682       5.783886  13.53882       5.783886  27.75402 9.066751  35.76077 8.249226  -8.006750      12.25788 
1 1 1 10 25 10 o 108.2526 2.682273  117.7457       4.103651  122.6572       8.207302  112.8343       8.207302  110.5212 3.713000  105.9841 3.871949  4.537033       5.364546 
1 1 1 10 25 11 o 99.33835 3.048714  99.27927       4.281368  96.12883       8.562737  102.4297       8.562737  97.75263 4.379799  100.9241 4.242168  -3.171425      6.097428 
1 1 1 10 25 12 o 106.5617 3.312080  114.6276       4.976081  124.8867       9.952163  104.3684       9.952163  111.3754 4.467844  101.7480 4.890591  9.627396       6.624161 
1 1 1 10 25 13 o 33.26449 8.387011  10.30760       4.992237  11.37390       9.984474  9.241293       9.984474  34.22312 11.89472  32.30585 11.82723  1.917263       16.77402 
1 1 1 10 25 14 o 158.3102 2.512429  251.9384       5.622325  260.7596       11.24465  243.1171       11.24465  161.0962 3.490041  155.5241 3.615082  5.572113       5.024859 
1 1 1 10 25 15 o 52.06714 6.553466  29.46874       4.572178  40.22871       9.144357  18.70877       9.144357  62.70113 7.292019  41.43316 10.89119  21.26797       13.10693 
1 1 1 10 25 16 o 137.8021 3.255660  192.0800       6.333194  205.2795       12.66639  178.8804       12.66639  142.5914 4.441498  133.0128 4.761343  9.578613       6.511320 
1 1 1 10 25 17 o 23.15226 7.390836  -4.249056      5.137642  -3.845154      10.27528  -4.652959      10.27528  23.35387 10.50249  22.95065 10.40170  0.4032173      14.78167 
1 1 1 10 25 18 o 58.57869 6.867465  35.25262       8.045741  35.25262       8.045741  ?              ?         58.57869 6.867465  ?        ?         ?              ?        
1 1 1 10 25 19 o 119.7263 4.131788  146.4228       6.995594  147.9253       13.99119  144.9203       13.99119  120.3538 5.812526  119.0988 5.873774  1.254959       8.263576 
1 1 1 10 25 20 o 114.1098 4.736403  134.2249       7.641840  137.2623       15.28368  131.1876       15.28368  115.4407 6.619710  112.7789 6.775948  2.661781       9.472805 
1 1 1 10 25 21 o 70.81249 5.703834  51.37642       8.078053  51.37642       8.078053  ?              ?         70.81249 5.703834  ?        ?         ?              ?        
1 1 1 10 25 22 o 40.79535 13.27977  19.29039       12.40789  19.29039       12.40789  ?              ?         40.79535 13.27977  ?        ?         ?              ?        
1 1 1 10 25 23 o 38.26273 14.19351  15.89761       14.44356  15.89761       14.44356  ?              ?         38.26273 14.19351  ?        ?         ?              ?        
1 1 1 10 25 24 o 98.31740 7.164615  101.6542       14.08813  101.6542       14.08813  ?              ?         98.31740 7.164615  ?        ?         ?              ?        
1 1 1 10 25 25 o 122.0100 7.653657  158.6207       18.67646  158.6207       18.67646  ?              ?         122.0100 7.653657  ?        ?         ?              ?        
1 1 1 10 25 26 o 42.84898 16.13549  24.26647       18.80571  24.26647       18.80571  ?              ?         42.84898 16.13549  ?        ?         ?              ?        
1 1 1 10 26 0  o 27.45079 12.12446  11.01847       6.947125  11.01847       6.947125  11.01847       6.947125  27.45079 12.12446  27.45079 12.12446  0.000000       0.000000 
1 1 1 10 26 1  o 104.8449 1.693534  110.2977       2.504197  119.6844       5.008393  100.9110       5.008393  109.3214 2.290674  100.3685 2.495003  8.952942       3.387068 
1 1 1 10 26 2  o 197.0786 1.513141  388.9259       4.216744  396.1800       8.433488  381.6719       8.433488  198.9191 2.119829  195.2382 2.159794  3.680817       3.026283 
1 1 1 10 26 3  o 71.09578 2.765151  50.77864       2.778851  48.95301       5.557701  52.60429       5.557701  69.81184 3.980486  72.37971 3.839267  -2.567863      5.530303 
1 1 1 10 26 4  o 37.03091 5.122944  15.07365       2.698070  25.17121       5.396140  4.976081       5.396140  49.96320 5.400115  24.09862 8.707295  25.86458       10.24589 
1 1 1 10 26 5  o 36.50461 5.550345  14.20122       2.908099  7.302560       5.816198  21.09988       5.816198  27.34682 9.092032  45.66240 6.368695  -18.31558      11.10069 
1 1 1 10 26 6  o 104.0662 2.212409  108.8114       3.247378  99.68319       6.494755  117.9396       6.494755  99.68042 3.257789  108.4520 2.994301  -8.771545      4.424819 
1 1 1 10 26 7  o 63.87759 3.826725  43.47609       3.166597  23.84641       6.333194  63.10575       6.333194  48.51253 6.527380  79.24266 3.996076  -30.73013      7.653451 
1 1 1 10 26 8  o 54.86938 3.636928  30.43811       2.811163  33.50777       5.622325  27.36844       5.622325  57.66663 4.874852  52.07214 5.398593  5.594486       7.273856 
1 1 1 10 26 9  o 115.4035 2.745230  133.9826       4.475242  141.3336       8.950483  126.6316       8.950483  118.5884 3.773760  112.2186 3.987969  6.369850       5.490461 
1 1 1 10 26 10 o 58.20891 6.376106  35.72115       5.040706  42.68444       10.08141  28.75787       10.08141  64.58591 7.804652  51.83191 10.08496  12.75401       12.75221 
1 1 1 10 26 11 o 88.54306 3.444195  79.87579       4.249056  64.26899       8.498112  95.48259       8.498112  79.72995 5.329310  97.35617 4.364445  -17.62622      6.888390 
1 1 1 10 26 12 o 62.52153 6.377393  41.95741       5.250735  55.35082       10.50147  28.56400       10.50147  73.62708 7.131527  51.41598 10.57478  22.21109       12.75479 
1 1 1 10 26 13 o 139.4822 2.875845  196.0705       5.670794  190.0604       11.34159  202.0806       11.34159  137.3278 4.129385  141.6366 4.003762  -4.308853      5.751690 
1 1 1 10 26 14 o 71.38876 6.163179  53.62212       6.074697  66.49854       12.14939  40.74570       12.14939  80.40727 7.554909  62.37024 9.739736  18.03704       12.32636 
1 1 1 10 26 15 o 48.92871 7.858685  24.71884       7.690307  24.71884       7.690307  ?              ?         48.92871 7.858685  ?        ?         ?              ?        
1 1 1 10 26 16 o 62.55109 6.351215  43.20143       5.089174  25.49434       10.17835  60.90853       10.17835  48.02573 10.85151  77.07645 6.602761  -29.05073      12.70243 
1 1 1 10 26 17 f 57.62394 7.598066  34.41251       8.756610  34.41251       8.756610  ?              ?         57.62394 7.598066  ?        ?         ?              ?        
1 1 1 10 26 18 o 146.4941 2.644463  216.6534       5.476921  210.4494       10.95384  222.8573       10.95384  144.3766 3.793496  148.6115 3.685394  -4.234940      5.288926 
1 1 1 10 26 19 o 43.15482 10.02829  20.67982       8.498112  20.67982       8.498112  ?              ?         43.15482 10.02829  ?        ?         ?              ?        
1 1 1 10 26 20 o 70.29454 6.251498  51.02098       8.788922  51.02098       8.788922  ?              ?         70.29454 6.251498  ?        ?         ?              ?        
1 1 1 10 26 21 o 133.4494 4.568107  184.8905       8.595049  200.9174       17.19010  168.8636       17.19010  139.4542 6.163347  127.4445 6.744149  12.00970       9.136213 
1 1 1 10 26 22 o 63.57224 7.471650  42.58750       9.499791  42.58750       9.499791  ?              ?         63.57224 7.471650  ?        ?         ?              ?        
1 1 1 10 26 23 o 24.85110 12.01698  -21.55225      18.25640  -21.55225      18.25640  ?              ?         24.85110 12.01698  ?        ?         ?              ?        
1 1 1 10 26 24 o 35.15470 14.70372  10.75997       17.31935  10.75997       17.31935  ?              ?         35.15470 14.70372  ?        ?         ?              ?        
1 1 1 10 26 25 o 51.64967 16.59789  38.45153       19.41964  38.45153       19.41964  ?              ?         51.64967 16.59789  ?        ?         ?              ?        
1 1 1 10 27 0  o 46.98488 8.873476  24.42803       7.496434  24.42803       7.496434  24.42803       7.496434  46.98488 8.873476  46.98488 8.873476  0.000000       0.000000 
1 1 1 10 27 1  o 22.77116 5.919479  4.232900       2.520353  3.425095       5.040706  5.040706       5.040706  21.78194 8.309988  23.76038 8.432380  -1.978434      11.83896 
1 1 1 10 27 2  o 192.8858 1.551978  372.6891       4.232900  365.3865       8.465800  379.9916       8.465800  190.9928 2.216262  194.7787 2.173184  -3.785950      3.103956 
1 1 1 10 27 3  o 80.03674 2.504333  64.44671       2.827319  69.76207       5.654637  59.13135       5.654637  83.35732 3.391806  76.71617 3.685428  6.641144       5.008665 
1 1 1 10 27 4  o 66.37980 3.146603  44.51007       2.940411  39.64709       5.880823  49.37306       5.880823  62.71679 4.688396  70.04280 4.198021  -7.326008      6.293206 
1 1 1 10 27 5  o 58.51505 3.636936  34.73563       2.988880  30.08267       5.977760  39.38859       5.977760  54.53919 5.480243  62.49091 4.782903  -7.951725      7.273873 
1 1 1 10 27 6  o 57.34134 3.468202  33.81473       2.730382  43.03987       5.460764  24.58959       5.460764  65.38539 4.175829  49.29729 5.538605  16.08810       6.936403 
1 1 1 10 27 7  o 27.61944 6.843853  6.203945       3.554343  1.066303       7.108687  11.34159       7.108687  22.37051 9.391602  32.86838 9.957464  -10.49787      13.68771 
1 1 1 10 27 8  o 53.59048 4.791219  29.38796       3.602812  25.23584       7.205624  33.54008       7.205624  49.71655 7.246706  57.46442 6.269639  -7.747875      9.582438 
1 1 1 10 27 9  o 95.56586 3.073440  92.08981       4.152120  89.11708       8.304239  95.06255       8.304239  94.01052 4.416654  97.12119 4.275195  -3.110664      6.146879 
1 1 1 10 27 10 o 36.87160 8.132813  13.03798       5.283047  23.39404       10.56609  2.681914       10.56609  46.11019 11.48660  27.63301 11.51645  18.47719       16.26563 
1 1 1 10 27 11 o 99.39075 3.526796  100.3779       4.927613  87.88922       9.855226  112.8666       9.855226  93.10815 5.292354  105.6734 4.663061  -12.56522      7.053591 
1 1 1 10 27 12 o 111.1156 3.213992  124.9513       5.040706  116.0655       10.08141  133.8372       10.08141  107.1172 4.705787  115.1141 4.378877  -7.996948      6.427985 
1 1 1 10 27 13 o 61.49577 5.989993  38.54847       7.367185  38.54847       7.367185  ?              ?         61.49577 5.989993  ?        ?         ?              ?        
1 1 1 10 27 14 o 50.65565 7.076987  28.06316       4.943769  20.77675       9.887537  35.34956       9.887537  43.12687 11.31993  58.18443 8.496722  -15.05755      14.15397 
1 1 1 10 27 15 o 98.02953 4.894584  98.98846       6.785565  98.68150       13.57113  99.29543       13.57113  97.87296 6.933033  98.18609 6.910923  -0.3131332     9.789167 
1 1 1 10 27 16 o 97.06667 4.957374  97.50211       6.785565  89.24634       13.57113  105.7579       13.57113  92.81404 7.310925  101.3193 6.697209  -8.505249      9.914748 
1 1 1 10 27 17 o 115.9427 3.648456  137.0684       5.977760  143.1108       11.95552  131.0260       11.95552  118.5485 5.042460  113.3369 5.274326  5.211533       7.296912 
1 1 1 10 27 18 o 68.71187 7.571133  49.43769       10.40453  49.43769       10.40453  ?              ?         68.71187 7.571133  ?        ?         ?              ?        
1 1 1 10 27 19 o 19.33935 9.237953  -11.34159      9.952163  -11.34159      9.952163  ?              ?         19.33935 9.237953  ?        ?         ?              ?        
1 1 1 10 27 20 o 82.81328 6.886704  71.60387       11.40621  71.60387       11.40621  ?              ?         82.81328 6.886704  ?        ?         ?              ?        
1 1 1 10 27 21 o 20.94564 9.817466  -8.110365      10.37222  -8.110365      10.37222  ?              ?         20.94564 9.817466  ?        ?         ?              ?        
1 1 1 10 27 22 o 83.93351 6.236578  73.47797       10.46916  73.47797       10.46916  ?              ?         83.93351 6.236578  ?        ?         ?              ?        
1 1 1 10 27 23 o 60.59402 12.86676  45.07554       15.12212  45.07554       15.12212  ?              ?         60.59402 12.86676  ?        ?         ?              ?        
1 1 1 10 27 24 o 52.45804 15.59391  38.16072       17.54553  38.16072       17.54553  ?              ?         52.45804 15.59391  ?        ?         ?              ?        
1 1 1 10 28 0  o 27.83629 13.46060  11.82627       8.659673  11.82627       8.659673  11.82627       8.659673  27.83629 13.46060  27.83629 13.46060  0.000000       0.000000 
1 1 1 10 28 1  f 95.05266 2.375082  90.95887       3.182753  82.71927       6.365506  99.19850       6.365506  90.71843 3.508387  99.38689 3.202387  -8.668465      4.750164 
1 1 1 10 28 2  o 66.46655 3.265677  44.57470       3.069660  44.68779       6.139321  44.46161       6.139321  66.55163 4.612450  66.38148 4.624272  0.1701431      6.531354 
1 1 1 10 28 3  o 92.52956 2.445558  86.07973       3.198909  83.30089       6.397818  88.85859       6.397818  91.02795 3.514205  94.03116 3.401967  -3.003212      4.891117 
1 1 1 10 28 4  o 73.93637 3.033744  55.17310       3.166597  58.90517       6.333194  51.44104       6.333194  76.46020 4.141498  71.41254 4.434232  5.047661       6.067488 
1 1 1 10 28 5  o 38.48289 6.286736  15.94608       3.360470  14.31431       6.720941  17.57784       6.720941  36.43671 9.212437  40.52906 8.557055  -4.092350      12.57347 
1 1 1 10 28 6  o 70.96888 3.649601  51.39258       3.618968  60.42384       7.237936  42.36131       7.237936  77.33171 4.679799  64.60605 5.601593  12.72566       7.299203 
1 1 1 10 28 7  o 29.43931 6.831812  8.788922       3.295846  7.722619       6.591691  9.855226       6.591691  28.16422 9.676636  30.71440 9.646625  -2.550171      13.66362 
1 1 1 10 28 8  o 31.98539 8.568897  8.191146       5.444608  4.265213       10.88922  12.11708       10.88922  28.91681 11.83142  35.05396 12.39845  -6.137146      17.13779 
1 1 1 10 28 9  o 86.85684 4.527194  77.09695       5.557701  80.06966       11.11540  74.12422       11.11540  88.56812 6.275059  85.14556 6.527294  3.422554       9.054387 
1 1 1 10 28 10 o 110.6076 3.154234  123.7719       4.927613  130.9291       9.855226  116.6148       9.855226  113.8430 4.328428  107.3723 4.589279  6.470772       6.308468 
1 1 1 10 28 11 o 47.05335 10.27546  24.36341       9.402855  24.36341       9.402855  ?              ?         47.05335 10.27546  ?        ?         ?              ?        
1 1 1 10 28 12 o 137.1559 3.215327  190.5774       6.236257  193.1624       12.47251  187.9925       12.47251  138.0983 4.515810  136.2136 4.578292  1.884689       6.430653 
1 1 1 10 28 13 o 51.94315 9.293593  29.21024       9.305918  29.21024       9.305918  ?              ?         51.94315 9.293593  ?        ?         ?              ?        
1 1 1 10 28 14 o 45.28544 9.635267  22.55393       8.465800  22.55393       8.465800  ?              ?         45.28544 9.635267  ?        ?         ?              ?        
1 1 1 10 28 15 o 109.1439 3.796302  122.6410       5.783886  144.8233       11.56777  100.4587       11.56777  119.3059 4.847948  98.98193 5.843376  20.32394       7.592605 
1 1 1 10 28 16 o 73.91071 6.710700  56.67562       9.919850  56.67562       9.919850  ?              ?         73.91071 6.710700  ?        ?         ?              ?        
1 1 1 10 28 17 o 40.27246 11.34931  18.61184       9.532103  18.61184       9.532103  ?              ?         40.27246 11.34931  ?        ?         ?              ?        
1 1 1 10 28 18 o 95.49701 5.244555  93.51155       10.01679  93.51155       10.01679  ?              ?         95.49701 5.244555  ?        ?         ?              ?        
1 1 1 10 28 19 o 41.16748 12.33832  20.09820       10.95384  20.09820       10.95384  ?              ?         41.16748 12.33832  ?        ?         ?              ?        
1 1 1 10 28 20 o 32.56749 12.35202  10.63072       11.08309  10.63072       11.08309  ?              ?         32.56749 12.35202  ?        ?         ?              ?        
1 1 1 10 28 21 o 80.10453 7.805318  68.82501       12.50483  68.82501       12.50483  ?              ?         80.10453 7.805318  ?        ?         ?              ?        
1 1 1 10 28 22 o 25.87606 11.30179  1.583298       11.05078  1.583298       11.05078  ?              ?         25.87606 11.30179  ?        ?         ?              ?        
1 1 1 10 28 23 o 96.24090 5.707632  97.16283       10.98615  97.16283       10.98615  ?              ?         96.24090 5.707632  ?        ?         ?              ?        
1 1 1 10 28 24 o 50.81364 14.40763  35.54344       15.31599  35.54344       15.31599  ?              ?         50.81364 14.40763  ?        ?         ?              ?        
1 1 1 10 29 0  o 122.7299 4.064275  151.7705       9.952163  151.7705       9.952163  151.7705       9.952163  122.7299 4.064275  122.7299 4.064275  0.000000       0.000000 
1 1 1 10 29 1  o 97.61261 2.448130  95.93497       3.376626  91.37894       6.753253  100.4910       6.753253  95.27888 3.543940  99.94634 3.378439  -4.667458      4.896260 
1 1 1 10 29 2  o 96.70854 2.723440  94.40013       3.715904  86.95217       7.431809  101.8481       7.431809  92.85781 4.001715  100.5593 3.695238  -7.701462      5.446880 
1 1 1 10 29 3  o 94.87871 2.761409  91.08814       3.683592  79.84348       7.367185  102.3328       7.367185  88.95290 4.141059  100.8045 3.654194  -11.85161      5.522817 
1 1 1 10 29 4  o 121.1346 2.348343  147.6022       4.022871  146.5359       8.045741  148.6685       8.045741  120.6944 3.333104  121.5747 3.308970  -0.8802719     4.696687 
1 1 1 10 29 5  f 45.24115 5.695968  22.16618       3.457407  14.34662       6.914814  29.98573       6.914814  36.32498 9.435077  54.15732 6.384007  -17.83234      11.39194 
1 1 1 10 29 6  o 29.86462 6.536561  8.934327       3.263534  3.974402       6.527067  13.89425       6.527067  23.97972 9.383545  35.74952 9.102507  -11.76980      13.07312 
1 1 1 10 29 7  o 71.33272 3.588193  51.69954       3.618968  52.92741       7.237936  50.47168       7.237936  72.19338 5.012881  70.47205 5.135324  1.721329       7.176386 
1 1 1 10 29 8  o 140.1767 2.327527  198.1062       4.604490  212.7436       9.208981  183.4688       9.208981  145.3978 3.166824  134.9556 3.411855  10.44214       4.655054 
1 1 1 10 29 9  o 105.1930 3.106548  112.0103       4.620646  114.4175       9.241293  109.6030       9.241293  106.3372 4.345278  104.0488 4.440847  2.288422       6.213096 
1 1 1 10 29 10 o 20.48363 9.537887  -7.431809      9.499791  -7.431809      9.499791  ?              ?         20.48363 9.537887  ?        ?         ?              ?        
1 1 1 10 29 11 o 55.75246 8.287790  32.57071       9.241293  32.57071       9.241293  ?              ?         55.75246 8.287790  ?        ?         ?              ?        
1 1 1 10 29 12 o 48.15590 11.06277  26.10827       10.43684  26.10827       10.43684  ?              ?         48.15590 11.06277  ?        ?         ?              ?        
1 1 1 10 29 13 o 57.45315 8.126822  34.76794       9.338230  34.76794       9.338230  ?              ?         57.45315 8.126822  ?        ?         ?              ?        
1 1 1 10 29 14 o 106.6358 4.956403  118.8443       7.431809  132.9001       14.86362  104.7885       14.86362  113.2263 6.563675  100.0452 7.428451  13.18114       9.912806 
1 1 1 10 29 15 o 36.81403 11.97022  15.28368       10.08141  15.28368       10.08141  ?              ?         36.81403 11.97022  ?        ?         ?              ?        
1 1 1 10 29 16 o 28.54116 11.80936  4.846832       10.98615  4.846832       10.98615  ?              ?         28.54116 11.80936  ?        ?         ?              ?        
1 1 1 10 29 17 o 67.38367 8.607490  48.79144       11.60008  48.79144       11.60008  ?              ?         67.38367 8.607490  ?        ?         ?              ?        
1 1 1 10 29 18 f 20.62425 9.844036  -11.69702      11.24465  -11.69702      11.24465  ?              ?         20.62425 9.844036  ?        ?         ?              ?        
1 1 1 10 29 19 o 29.10750 12.34898  4.717583       12.50483  4.717583       12.50483  ?              ?         29.10750 12.34898  ?        ?         ?              ?        
1 1 1 10 29 20 o 106.4858 6.084002  118.8766       12.95720  118.8766       12.95720  ?              ?         106.4858 6.084002  ?        ?         ?              ?        
1 1 1 10 29 21 o 65.71824 10.30066  49.56694       13.53882  49.56694       13.53882  ?              ?         65.71824 10.30066  ?        ?         ?              ?        
1 1 1 10 29 22 o 68.01970 10.52218  54.63995       14.31431  54.63995       14.31431  ?              ?         68.01970 10.52218  ?        ?         ?              ?        
1 1 1 10 30 0  o 19.42629 11.87934  4.039027       8.595049  4.039027       8.595049  4.039027       8.595049  19.42629 11.87934  19.42629 11.87934  0.000000       0.000000 
1 1 1 10 30 1  o 76.10854 3.485388  58.84054       3.748217  61.61939       7.496434  56.06169       7.496434  77.93413 4.809468  74.28296 5.045864  3.651169       6.970777 
1 1 1 10 30 2  o 27.61541 6.458033  3.877466       3.796685  15.63911       7.593370  -7.884180      7.593370  37.70325 9.931095  17.52756 8.258216  20.17570       12.91607 
1 1 1 10 30 3  o 80.94394 3.133320  66.33698       3.586656  65.72305       7.173312  66.95091       7.173312  80.56470 4.451895  81.32317 4.410374  -0.7584610     6.266640 
1 1 1 10 30 4  o 58.58036 4.346023  35.23647       3.586656  31.76291       7.173312  38.71003       7.173312  55.61558 6.449013  61.54515 5.827683  -5.929565      8.692046 
1 1 1 10 30 5  o 19.48075 6.130933  -2.003357      3.408938  -2.520353      6.817877  -1.486362      6.817877  19.13522 8.581864  19.82627 8.758137  -0.6910572     12.26187 
1 1 1 10 30 6  o 30.87669 7.120923  10.03294       3.570500  10.37222       7.140999  9.693664       7.140999  31.27028 10.06656  30.48309 10.07444  0.7871876      14.24185 
1 1 1 10 30 7  o 53.71550 5.656067  30.21192       4.281368  27.40076       8.562737  33.02308       8.562737  51.09879 8.378612  56.33221 7.600214  -5.233425      11.31213 
1 1 1 10 30 8  o 155.3816 2.384062  243.5533       5.234579  232.3571       10.46916  254.7495       10.46916  151.7788 3.448822  158.9844 3.292511  -7.205612      4.768124 
1 1 1 10 30 9  o 76.64013 4.737865  60.98930       5.105330  53.67059       10.21066  68.30801       10.21066  71.86540 7.104016  81.41486 6.270760  -9.549454      9.475731 
1 1 1 10 30 10 o 58.56720 7.861893  36.06043       9.208981  36.06043       9.208981  ?              ?         58.56720 7.861893  ?        ?         ?              ?        
1 1 1 10 30 11 o 85.14273 4.889850  76.56380       5.735418  57.41880       11.47084  95.70879       11.47084  73.89985 7.761068  96.38561 5.950492  -22.48576      9.779700 
1 1 1 10 30 12 o 42.33402 11.57748  20.71213       10.08141  20.71213       10.08141  ?              ?         42.33402 11.57748  ?        ?         ?              ?        
1 1 1 10 30 13 o 99.97400 5.214928  105.6286       7.286404  87.88922       14.57281  123.3680       14.57281  91.10200 7.998073  108.8460 6.694232  -17.74401      10.42986 
1 1 1 10 30 14 o 21.51173 9.823412  -4.491398      9.499791  -4.491398      9.499791  ?              ?         21.51173 9.823412  ?        ?         ?              ?        
1 1 1 10 30 15 o 28.90550 11.88819  5.525389       11.05078  5.525389       11.05078  ?              ?         28.90550 11.88819  ?        ?         ?              ?        
1 1 1 10 30 16 o 28.81944 11.46752  6.882501       9.887537  6.882501       9.887537  ?              ?         28.81944 11.46752  ?        ?         ?              ?        
1 1 1 10 30 17 o 34.91891 13.11493  13.47419       12.40789  13.47419       12.40789  ?              ?         34.91891 13.11493  ?        ?         ?              ?        
1 1 1 10 30 18 o 50.69730 12.77531  32.24759       12.95720  32.24759       12.95720  ?              ?         50.69730 12.77531  ?        ?         ?              ?        
1 1 1 10 30 19 o 17.46212 8.706790  -27.53000      12.31095  -27.53000      12.31095  ?              ?         17.46212 8.706790  ?        ?         ?              ?        
1 1 1 10 30 20 o 24.53557 11.45685  -5.557701      13.82963  -5.557701      13.82963  ?              ?         24.53557 11.45685  ?        ?         ?              ?        
1 1 1 10 31 0  o 21.09204 13.16594  4.297524       11.01847  4.297524       11.01847  4.297524       11.01847  21.09204 13.16594  21.09204 13.16594  0.000000       0.000000 
1 1 1 10 31 1  o 24.68939 10.36540  2.164918       8.659673  2.164918       8.659673  ?              ?         24.68939 10.36540  ?        ?         ?              ?        
1 1 1 10 31 2  o 41.43423 9.380149  18.99958       7.593370  18.99958       7.593370  ?              ?         41.43423 9.380149  ?        ?         ?              ?        
1 1 1 10 31 3  o 55.77522 5.120745  32.42530       4.039027  32.69996       8.078053  32.15065       8.078053  56.02144 7.209788  55.52901 7.273724  0.4924316      10.24149 
1 1 1 10 31 4  o 47.29465 5.576367  24.39572       3.522031  16.80235       7.044063  31.98909       7.044063  38.94177 9.182864  55.64754 6.329177  -16.70578      11.15273 
1 1 1 10 31 5  o 21.08360 9.294584  -1.130928      7.625682  -1.130928      7.625682  ?              ?         21.08360 9.294584  ?        ?         ?              ?        
1 1 1 10 31 6  o 33.56447 6.411140  12.29480       3.344314  18.45027       6.688628  6.139321       6.688628  41.07451 8.431832  26.05444 9.659972  15.02007       12.82228 
1 1 1 10 31 7  o 75.92776 4.815436  59.95531       5.169954  61.10240       10.33991  58.80823       10.33991  76.68314 6.741970  75.17239 6.877465  1.510750       9.630872 
1 1 1 10 31 8  o 134.1959 2.826509  182.6125       5.363828  185.0520       10.72766  180.1729       10.72766  135.1049 3.970121  133.2870 4.024270  1.817917       5.653018 
1 1 1 10 31 9  o 75.55169 4.823571  59.48679       5.153798  59.58372       10.30760  59.38985       10.30760  75.61584 6.815765  75.48753 6.827350  0.1283112      9.647142 
1 1 1 10 31 10 f 20.73362 9.665306  -7.044063      9.790600  -7.044063      9.790600  ?              ?         20.73362 9.665306  ?        ?         ?              ?        
1 1 1 10 31 11 o 76.06148 4.806439  60.52078       5.169954  59.93916       10.33991  61.10240       10.33991  75.67915 6.831413  76.44382 6.763078  -0.7646713     9.612878 
1 1 1 10 31 12 o 27.40485 10.99465  5.557701       9.176668  5.557701       9.176668  ?              ?         27.40485 10.99465  ?        ?         ?              ?        
1 1 1 10 31 13 o 42.74723 13.15571  22.32774       12.34327  22.32774       12.34327  ?              ?         42.74723 13.15571  ?        ?         ?              ?        
1 1 1 10 31 14 o 22.90390 10.46381  -4.232900      10.79228  -4.232900      10.79228  ?              ?         22.90390 10.46381  ?        ?         ?              ?        
1 1 1 10 31 15 o 32.96167 13.07879  10.69534       12.82795  10.69534       12.82795  ?              ?         32.96167 13.07879  ?        ?         ?              ?        
1 1 1 10 31 16 o 28.45664 12.35554  3.425095       13.05413  3.425095       13.05413  ?              ?         28.45664 12.35554  ?        ?         ?              ?        
1 1 1 10 31 17 o 29.18793 12.36430  5.913135       12.50483  5.913135       12.50483  ?              ?         29.18793 12.36430  ?        ?         ?              ?        
1 1 1 10 31 18 o 36.37518 14.18755  16.96391       14.89593  16.96391       14.89593  ?              ?         36.37518 14.18755  ?        ?         ?              ?        
1 1 1 10 32 0  o 38.78148 16.38420  23.16786       12.76332  23.16786       12.76332  23.16786       12.76332  38.78148 16.38420  38.78148 16.38420  0.000000       0.000000 
1 1 1 10 32 1  o 49.68723 9.222335  27.27151       8.821234  27.27151       8.821234  ?              ?         49.68723 9.222335  ?        ?         ?              ?        
1 1 1 10 32 2  o 26.82145 10.58860  5.525389       8.368864  5.525389       8.368864  ?              ?         26.82145 10.58860  ?        ?         ?              ?        
1 1 1 10 32 3  o 44.00946 8.791138  21.35837       7.464121  21.35837       7.464121  ?              ?         44.00946 8.791138  ?        ?         ?              ?        
1 1 1 10 32 4  o 36.05713 9.944305  14.70206       7.399497  14.70206       7.399497  ?              ?         36.05713 9.944305  ?        ?         ?              ?        
1 1 1 10 32 5  o 52.86221 7.640669  29.53336       8.078053  29.53336       8.078053  ?              ?         52.86221 7.640669  ?        ?         ?              ?        
1 1 1 10 32 6  o 24.99863 10.46635  2.811163       8.788922  2.811163       8.788922  ?              ?         24.99863 10.46635  ?        ?         ?              ?        
1 1 1 10 32 7  o 29.38444 11.46345  7.528745       9.725976  7.528745       9.725976  ?              ?         29.38444 11.46345  ?        ?         ?              ?        
1 1 1 10 32 8  o 59.34549 9.419440  38.38691       11.18003  38.38691       11.18003  ?              ?         59.34549 9.419440  ?        ?         ?              ?        
1 1 1 10 32 9  o 22.28481 10.14571  -3.942090      9.984474  -3.942090      9.984474  ?              ?         22.28481 10.14571  ?        ?         ?              ?        
1 1 1 10 32 10 o 39.80202 11.77178  18.93496       10.01679  18.93496       10.01679  ?              ?         39.80202 11.77178  ?        ?         ?              ?        
1 1 1 10 32 11 o 61.41211 9.549691  41.81200       11.72933  41.81200       11.72933  ?              ?         61.41211 9.549691  ?        ?         ?              ?        
1 1 1 10 32 12 o 28.68374 11.65791  6.494755       10.50147  6.494755       10.50147  ?              ?         28.68374 11.65791  ?        ?         ?              ?        
1 1 1 10 32 13 o 72.74387 7.906610  57.35418       11.50315  57.35418       11.50315  ?              ?         72.74387 7.906610  ?        ?         ?              ?        
1 1 1 10 32 14 o 19.04895 9.206576  -13.40957      10.66303  -13.40957      10.66303  ?              ?         19.04895 9.206576  ?        ?         ?              ?        
1 1 1 10 32 15 o 19.09031 9.335585  -17.28703      11.89089  -17.28703      11.89089  ?              ?         19.09031 9.335585  ?        ?         ?              ?        
1 1 1 10 32 16 o 26.67771 11.85270  1.227864       12.73101  1.227864       12.73101  ?              ?         26.67771 11.85270  ?        ?         ?              ?        
1 1 1 10 33 0  o 23.67596 14.73890  6.688628       13.70038  6.688628       13.70038  6.688628       13.70038  23.67596 14.73890  23.67596 14.73890  0.000000       0.000000 
1 1 1 10 33 1  o 41.74578 10.70769  20.29207       8.982796  20.29207       8.982796  ?              ?         41.74578 10.70769  ?        ?         ?              ?        
1 1 1 10 33 2  o 45.28059 10.29236  23.62023       9.112044  23.62023       9.112044  ?              ?         45.28059 10.29236  ?        ?         ?              ?        
1 1 1 10 33 3  o 67.60085 4.395106  48.11289       4.135963  57.48343       8.271927  38.74234       8.271927  74.53164 5.549272  60.67007 6.817141  13.86157       8.790212 
1 1 1 10 33 4  o 51.72523 8.152199  28.82249       8.433488  28.82249       8.433488  ?              ?         51.72523 8.152199  ?        ?         ?              ?        
1 1 1 10 33 5  o 26.78041 11.21075  4.039027       10.08141  4.039027       10.08141  ?              ?         26.78041 11.21075  ?        ?         ?              ?        
1 1 1 10 33 6  o 56.49269 8.207793  34.47713       9.273605  34.47713       9.273605  ?              ?         56.49269 8.207793  ?        ?         ?              ?        
1 1 1 10 33 7  o 86.37126 7.257703  79.35880       12.53714  79.35880       12.53714  ?              ?         86.37126 7.257703  ?        ?         ?              ?        
1 1 1 10 33 8  o 30.92418 11.91377  9.629039       10.43684  9.629039       10.43684  ?              ?         30.92418 11.91377  ?        ?         ?              ?        
1 1 1 10 33 9  o 61.42743 8.837179  41.68275       10.85690  41.68275       10.85690  ?              ?         61.42743 8.837179  ?        ?         ?              ?        
1 1 1 10 33 10 o 104.5501 5.702149  114.0944       11.92321  114.0944       11.92321  ?              ?         104.5501 5.702149  ?        ?         ?              ?        
1 1 1 10 33 11 o 63.28817 8.475245  44.33236       10.72766  44.33236       10.72766  ?              ?         63.28817 8.475245  ?        ?         ?              ?        
1 1 1 10 33 12 o 34.88070 12.15756  15.28368       10.43684  15.28368       10.43684  ?              ?         34.88070 12.15756  ?        ?         ?              ?        
1 1 1 10 33 13 o 59.51369 10.64608  42.29669       12.21402  42.29669       12.21402  ?              ?         59.51369 10.64608  ?        ?         ?              ?        
1 1 1 10 34 0  o 66.00248 11.12591  49.69619       13.57113  49.69619       13.57113  49.69619       13.57113  66.00248 11.12591  66.00248 11.12591  0.000000       0.000000 
1 1 1 10 34 1  o 61.34869 7.926800  40.81033       9.725976  40.81033       9.725976  ?              ?         61.34869 7.926800  ?        ?         ?              ?        
1 1 1 10 34 2  o 40.45844 10.69700  19.54889       8.788922  19.54889       8.788922  ?              ?         40.45844 10.69700  ?        ?         ?              ?        
1 1 1 10 34 3  o 56.73756 7.318114  34.50945       8.304239  34.50945       8.304239  ?              ?         56.73756 7.318114  ?        ?         ?              ?        
1 1 1 10 34 4  o 33.94720 12.30922  13.34494       10.79228  13.34494       10.79228  ?              ?         33.94720 12.30922  ?        ?         ?              ?        
1 1 1 10 34 5  o 39.28350 13.00016  19.64583       11.89089  19.64583       11.89089  ?              ?         39.28350 13.00016  ?        ?         ?              ?        
1 1 1 10 34 6  f 46.20065 12.44755  27.36844       11.76165  27.36844       11.76165  ?              ?         46.20065 12.44755  ?        ?         ?              ?        
1 1 1 10 34 7  o 24.56911 11.04233  -0.4200588     11.34159  -0.4200588     11.34159  ?              ?         24.56911 11.04233  ?        ?         ?              ?        
1 1 1 10 34 8  f 28.44592 11.57766  7.334872       10.37222  7.334872       10.37222  ?              ?         28.44592 11.57766  ?        ?         ?              ?        
1 1 1 10 34 9  o 29.38431 12.33988  6.785565       12.27864  6.785565       12.27864  ?              ?         29.38431 12.33988  ?        ?         ?              ?        
1 1 1 11 0  1  o 405.8943 4.236153  1648.440       34.38020  1648.440       34.38020  1648.440       34.38020  405.8943 4.236153  405.8943 4.236153  0.000000       0.000000 
1 1 1 11 0  2  o 485.0125 5.064466  2353.945       49.11457  2353.945       49.11457  2353.945       49.11457  485.0125 5.064466  485.0125 5.064466  0.000000       0.000000 
1 1 1 11 0  3  o 117.2042 1.944823  137.4885       4.556022  137.4885       4.556022  137.4885       4.556022  117.2042 1.944823  117.2042 1.944823  0.000000       0.000000 
1 1 1 11 0  4  o 449.4912 4.644960  2021.614       41.74738  2021.614       41.74738  2021.614       41.74738  449.4912 4.644960  449.4912 4.644960  0.000000       0.000000 
1 1 1 11 0  5  o 82.27528 2.064732  67.82333       3.392782  67.82333       3.392782  67.82333       3.392782  82.27528 2.064732  82.27528 2.064732  0.000000       0.000000 
1 1 1 11 0  6  o 549.5638 5.460429  3022.032       60.00378  3022.032       60.00378  3022.032       60.00378  549.5638 5.460429  549.5638 5.460429  0.000000       0.000000 
1 1 1 11 0  7  o 368.7346 3.909285  1360.312       28.82249  1360.312       28.82249  1360.312       28.82249  368.7346 3.909285  368.7346 3.909285  0.000000       0.000000 
1 1 1 11 0  8  o 360.4484 3.810847  1299.856       27.46538  1299.856       27.46538  1299.856       27.46538  360.4484 3.810847  360.4484 3.810847  0.000000       0.000000 
1 1 1 11 0  9  o 338.2526 3.573601  1144.693       24.16954  1144.693       24.16954  1144.693       24.16954  338.2526 3.573601  338.2526 3.573601  0.000000       0.000000 
1 1 1 11 0  10 o 346.4683 3.703438  1201.013       25.65590  1201.013       25.65590  1201.013       25.65590  346.4683 3.703438  346.4683 3.703438  0.000000       0.000000 
1 1 1 11 0  11 o 265.1103 3.212652  703.2430       17.02854  703.2430       17.02854  703.2430       17.02854  265.1103 3.212652  265.1103 3.212652  0.000000       0.000000 
1 1 1 11 0  12 o 262.5351 3.090211  689.6396       16.22073  689.6396       16.22073  689.6396       16.22073  262.5351 3.090211  262.5351 3.090211  0.000000       0.000000 
1 1 1 11 0  13 o 445.1742 4.671890  1983.259       41.58582  1983.259       41.58582  1983.259       41.58582  445.1742 4.671890  445.1742 4.671890  0.000000       0.000000 
1 1 1 11 0  14 o 35.68207 5.427533  13.34494       3.683592  13.34494       3.683592  13.34494       3.683592  35.68207 5.427533  35.68207 5.427533  0.000000       0.000000 
1 1 1 11 0  15 o 661.4144 7.227326  4381.311       95.57951  4381.311       95.57951  4381.311       95.57951  661.4144 7.227326  661.4144 7.227326  0.000000       0.000000 
1 1 1 11 0  16 o 32.44790 7.251903  11.98783       4.103651  11.98783       4.103651  11.98783       4.103651  32.44790 7.251903  32.44790 7.251903  0.000000       0.000000 
1 1 1 11 0  17 o 14.23176 8.339348  2.455728       3.909778  2.455728       3.909778  2.455728       3.909778  14.23176 8.339348  14.23176 8.339348  0.000000       0.000000 
1 1 1 11 0  18 o 127.3683 2.895405  162.5304       7.367185  162.5304       7.367185  162.5304       7.367185  127.3683 2.895405  127.3683 2.895405  0.000000       0.000000 
1 1 1 11 0  19 o 417.4704 4.792478  1745.409       40.00252  1745.409       40.00252  1745.409       40.00252  417.4704 4.792478  417.4704 4.792478  0.000000       0.000000 
1 1 1 11 0  20 o 452.7845 5.343215  2053.990       48.37138  2053.990       48.37138  2053.990       48.37138  452.7845 5.343215  452.7845 5.343215  0.000000       0.000000 
1 1 1 11 0  21 o 193.5264 3.065536  375.0156       11.85858  375.0156       11.85858  375.0156       11.85858  193.5264 3.065536  193.5264 3.065536  0.000000       0.000000 
1 1 1 11 0  22 o 169.4920 3.205335  287.7726       10.85690  287.7726       10.85690  287.7726       10.85690  169.4920 3.205335  169.4920 3.205335  0.000000       0.000000 
1 1 1 11 0  23 o 121.5650 3.488346  148.2807       8.465800  148.2807       8.465800  148.2807       8.465800  121.5650 3.488346  121.5650 3.488346  0.000000       0.000000 
1 1 1 11 0  24 f 31.01193 11.05243  12.76332       6.236257  12.76332       6.236257  12.76332       6.236257  31.01193 11.05243  31.01193 11.05243  0.000000       0.000000 
1 1 1 11 0  25 o 21.40732 11.91965  6.430130       7.464121  6.430130       7.464121  6.430130       7.464121  21.40732 11.91965  21.40732 11.91965  0.000000       0.000000 
1 1 1 11 0  26 o 35.70327 12.58586  16.89929       8.142678  16.89929       8.142678  16.89929       8.142678  35.70327 12.58586  35.70327 12.58586  0.000000       0.000000 
1 1 1 11 0  27 o 106.5747 4.734679  114.5145       10.04910  114.5145       10.04910  114.5145       10.04910  106.5747 4.734679  106.5747 4.734679  0.000000       0.000000 
1 1 1 11 0  28 o 135.0627 5.740191  184.0504       15.44524  184.0504       15.44524  184.0504       15.44524  135.0627 5.740191  135.0627 5.740191  0.000000       0.000000 
1 1 1 11 0  29 o 31.70520 17.24268  15.05749       15.21905  15.05749       15.21905  15.05749       15.21905  31.70520 17.24268  31.70520 17.24268  0.000000       0.000000 
1 1 1 11 0  30 o 16.34364 11.62950  -16.57616      15.02518  -16.57616      15.02518  -16.57616      15.02518  16.34364 11.62950  16.34364 11.62950  0.000000       0.000000 
1 1 1 11 0  31 o 72.04805 12.81672  57.48343       16.83466  57.48343       16.83466  57.48343       16.83466  72.04805 12.81672  72.04805 12.81672  0.000000       0.000000 
1 1 1 11 0  32 o 87.93391 6.899860  79.52036       11.98783  79.52036       11.98783  79.52036       11.98783  87.93391 6.899860  87.93391 6.899860  0.000000       0.000000 
1 1 1 11 0  33 f 21.87317 14.39566  -0.1938733     15.38061  -0.1938733     15.38061  -0.1938733     15.38061  21.87317 14.39566  21.87317 14.39566  0.000000       0.000000 
1 1 1 11 0  34 o 143.0767 6.521938  208.7046       18.57952  208.7046       18.57952  208.7046       18.57952  143.0767 6.521938  143.0767 6.521938  0.000000       0.000000 
1 1 1 11 0  35 o 33.69793 18.98158  18.64415       19.22577  18.64415       19.22577  18.64415       19.22577  33.69793 18.98158  33.69793 18.98158  0.000000       0.000000 
1 1 1 11 0  36 o 35.77130 20.07257  22.32774       21.39068  22.32774       21.39068  22.32774       21.39068  35.77130 20.07257  35.77130 20.07257  0.000000       0.000000 
1 1 1 11 0  37 o 45.78194 23.37822  39.77633       26.72220  39.77633       26.72220  39.77633       26.72220  45.78194 23.37822  45.78194 23.37822  0.000000       0.000000 
1 1 1 11 1  0  o 318.4373 3.435697  1014.539       21.87537  1014.539       21.87537  1014.539       21.87537  318.4373 3.435697  318.4373 3.435697  0.000000       0.000000 
1 1 1 11 1  1  o 390.5771 2.065573  1526.138       11.40621  1567.724       22.81242  1484.552       22.81242  395.9008 2.881078  385.2534 2.960703  10.64734       4.131147 
1 1 1 11 1  2  o 87.56152 1.017710  76.67688       1.260176  77.54931       2.520353  75.80446       2.520353  88.05970 1.431048  87.06334 1.447425  0.9963608      2.035420 
1 1 1 11 1  3  o 875.0560 4.252676  7665.071       52.62044  7810.444       105.2409  7519.699       105.2409  883.3625 5.956834  866.7496 6.071009  16.61285       8.505352 
1 1 1 11 1  4  o 457.4033 2.359725  2093.928       15.25136  2193.224       30.50273  1994.633       30.50273  468.2575 3.257047  446.5490 3.415385  21.70853       4.719450 
1 1 1 11 1  5  o 414.4661 2.139628  1718.558       12.53714  1769.611       25.07428  1667.504       25.07428  420.6250 2.980597  408.3072 3.070517  12.31784       4.279256 
1 1 1 11 1  6  o 505.4845 2.553957  2555.912       18.25640  2526.815       36.51280  2585.010       36.51280  502.6063 3.632346  508.3626 3.591217  -5.756287      5.107913 
1 1 1 11 1  7  o 156.3082 1.096487  244.3611       2.423416  239.2073       4.846832  249.5149       4.846832  154.6596 1.566935  157.9568 1.534227  -3.297195      2.192975 
1 1 1 11 1  8  o 567.4509 2.829624  3221.835       22.69933  3121.198       45.39866  3322.471       45.39866  558.5836 4.063731  576.3184 3.938679  -17.73480      5.659249 
1 1 1 11 1  9  o 470.1737 2.438634  2212.175       16.20457  2120.166       32.40915  2304.184       32.40915  460.3891 3.519757  479.9583 3.376247  -19.56915      4.877267 
1 1 1 11 1  10 o 204.4102 1.283300  418.6209       3.699748  383.1582       7.399497  454.0836       7.399497  195.7358 1.890175  213.0846 1.736282  -17.34875      2.566600 
1 1 1 11 1  11 f 153.1668 1.142121  234.7482       2.471884  245.8313       4.943769  223.6651       4.943769  156.7847 1.576610  149.5488 1.652895  7.235962       2.284242 
1 1 1 11 1  12 o 363.7343 1.915953  1323.379       9.855226  1309.711       19.71045  1337.047       19.71045  361.8554 2.723526  365.6131 2.695534  -3.757660      3.831905 
1 1 1 11 1  13 o 598.4635 3.422743  3584.766       28.96790  3556.799       57.93580  3612.732       57.93580  596.1270 4.859351  600.8000 4.821555  -4.673035      6.845486 
1 1 1 11 1  14 o 174.3910 1.232333  304.2841       3.037348  291.8439       6.074697  316.7243       6.074697  170.8242 1.778054  177.9578 1.706780  -7.133514      2.464666 
1 1 1 11 1  15 o 470.9889 2.627958  2220.285       17.49706  2146.759       34.99413  2293.812       34.99413  463.1833 3.777568  478.7945 3.654400  -15.61111      5.255916 
1 1 1 11 1  16 f 153.2314 1.260128  234.8613       2.730382  230.5800       5.460764  239.1427       5.460764  151.8344 1.798263  154.6284 1.765770  -2.794052      2.520257 
1 1 1 11 1  17 o 356.3018 2.106537  1270.225       10.61456  1269.547       21.22912  1270.904       21.22912  356.2065 2.979890  356.3970 2.978298  -0.1904297     4.213075 
1 1 1 11 1  18 o 117.8827 1.340103  139.8634       2.213387  161.7549       4.426773  117.9719       4.426773  127.1680 1.740522  108.5974 2.038158  18.57060       2.680206 
1 1 1 11 1  19 o 259.3741 1.713346  673.1281       6.284725  672.1910       12.56945  674.0651       12.56945  259.1935 2.424724  259.5548 2.421349  -0.3612671     3.426692 
1 1 1 11 1  20 o 157.9568 1.403557  249.6603       3.134285  257.1083       6.268569  242.2124       6.268569  160.3145 1.955086  155.5993 2.014331  4.715195       2.807114 
1 1 1 11 1  21 o 166.8501 1.467794  278.8544       3.457407  259.8871       6.914814  297.8217       6.914814  161.1662 2.145243  172.5340 2.003899  -11.36784      2.935588 
1 1 1 11 1  22 o 254.2043 1.727535  647.1490       6.203945  612.9304       12.40789  681.3677       12.40789  247.4738 2.506911  260.9348 2.377584  -13.46106      3.455070 
1 1 1 11 1  23 o 88.44850 1.803734  78.55100       2.245699  69.82670       4.491398  87.27529       4.491398  83.51665 2.688923  93.38036 2.404894  -9.863701      3.607468 
1 1 1 11 1  24 o 56.56611 3.152948  32.24759       2.504197  36.67436       5.008393  27.82081       5.008393  60.47903 4.140603  52.65319 4.756021  7.825848       6.305896 
1 1 1 11 1  25 o 134.0087 1.781807  179.7690       3.376626  182.0147       6.753253  177.5233       6.753253  134.8466 2.504051  133.1708 2.535561  1.675781       3.563613 
1 1 1 11 1  26 o 131.0894 1.934305  172.5795       3.570500  191.0298       7.140999  154.1293       7.140999  138.1266 2.584946  124.0521 2.878227  14.07458       3.868609 
1 1 1 11 1  27 o 145.5526 2.261480  212.8567       4.636803  234.5544       9.273605  191.1590       9.273605  153.0061 3.030468  138.0990 3.357592  14.90710       4.522960 
1 1 1 11 1  28 o 250.6795 2.367857  630.3952       8.385019  664.6946       16.77004  596.0957       16.77004  257.5208 3.256055  243.8382 3.438763  13.68257       4.735714 
1 1 1 11 1  29 o 56.39794 6.393595  34.80025       4.652959  18.77340       9.305918  50.82711       9.305918  41.90217 10.97431  70.89371 6.563289  -28.99154      12.78719 
1 1 1 11 1  30 o 102.5573 3.723150  106.5172       5.363828  92.44525       10.72766  120.5892       10.72766  95.69675 5.605026  109.4178 4.902151  -13.72108      7.446301 
1 1 1 11 1  31 o 51.55039 7.779934  28.80634       5.654637  38.96853       11.30927  18.64415       11.30927  61.46118 9.200340  41.63960 12.54844  19.82158       15.55987 
1 1 1 11 1  32 o 30.81466 8.015872  -2.601134      6.155477  20.09820       12.31095  -25.30046      12.31095  42.93204 13.12343  18.69728 9.208288  24.23476       16.03174 
1 1 1 11 1  33 o 97.67340 5.311913  98.24529       7.334872  95.35334       14.66974  101.1372       14.66974  96.19299 7.625164  99.15381 7.397470  -2.960823      10.62383 
1 1 1 11 1  34 o 104.2663 4.514265  111.5094       6.656316  110.5724       13.31263  112.4465       13.31263  103.8169 6.411590  104.7157 6.356562  -0.8987274     9.028530 
1 1 1 11 1  35 o 87.30217 5.908448  81.73374       7.011751  106.4364       14.02350  57.03106       14.02350  101.4500 6.911535  73.15437 9.584869  28.29562       11.81690 
1 1 1 11 1  36 f 37.72172 14.97794  13.40957       16.83466  13.40957       16.83466  ?              ?         37.72172 14.97794  ?        ?         ?              ?        
1 1 1 11 1  37 o 31.60428 13.96024  1.744860       17.31935  1.744860       17.31935  ?              ?         31.60428 13.96024  ?        ?         ?              ?        
1 1 1 11 1  38 o 26.38188 12.77144  -22.16618      20.84138  -22.16618      20.84138  ?              ?         26.38188 12.77144  ?        ?         ?              ?        
1 1 1 11 2  0  o 228.7133 2.670977  523.3609       12.21402  523.3609       12.21402  523.3609       12.21402  228.7133 2.670977  228.7133 2.670977  0.000000       0.000000 
1 1 1 11 2  1  o 597.5254 3.001699  3575.104       25.33278  3783.664       50.66555  3366.545       50.66555  614.9773 4.119303  580.0735 4.367167  34.90381       6.003399 
1 1 1 11 2  2  o 319.3152 1.732158  1020.000       7.819556  1049.889       15.63911  990.1108       15.63911  323.9953 2.413478  314.6350 2.485278  9.360260       3.464316 
1 1 1 11 2  3  o 497.0566 2.519395  2471.706       17.70709  2420.573       35.41418  2522.841       35.41418  491.9129 3.599640  502.2003 3.525903  -10.28738      5.038790 
1 1 1 11 2  4  o 309.9671 1.732354  960.9814       7.593370  947.3942       15.18674  974.5688       15.18674  307.7754 2.467179  312.1588 2.432534  -4.383453      3.464707 
1 1 1 11 2  5  o 133.8326 1.057813  180.0113       1.987201  205.2795       3.974402  154.7432       3.974402  143.2728 1.387005  124.3924 1.597527  18.88042       2.115627 
1 1 1 11 2  6  o 164.5777 1.147603  271.2287       2.665757  290.8745       5.331515  251.5829       5.331515  170.5463 1.563070  158.6092 1.680708  11.93712       2.295206 
1 1 1 11 2  7  f 637.7088 3.140375  4068.285       28.32166  4073.568       56.64331  4063.002       56.64331  638.1230 4.438275  637.2946 4.444045  0.8284912      6.280750 
1 1 1 11 2  8  o 275.9606 1.532778  761.9705       5.977760  729.1251       11.95552  794.8159       11.95552  270.0095 2.213907  281.9117 2.120437  -11.90219      3.065557 
1 1 1 11 2  9  o 702.1345 3.411030  4933.235       33.86320  4815.521       67.72640  5050.949       67.72640  693.7519 4.881169  710.5170 4.765995  -16.76514      6.822061 
1 1 1 11 2  10 o 271.2844 1.545735  736.1208       5.929292  751.6144       11.85858  720.6270       11.85858  274.1400 2.162870  268.4288 2.208888  5.711243       3.091471 
1 1 1 11 2  11 o 211.1880 1.326205  446.2478       3.958246  465.1343       7.916492  427.3614       7.916492  215.6595 1.835415  206.7165 1.914819  8.942978       2.652410 
1 1 1 11 2  12 o 367.6235 2.231230  1351.927       11.60008  1347.904       23.20017  1355.950       23.20017  367.0763 3.160129  368.1706 3.150737  -1.094269      4.462461 
1 1 1 11 2  13 o 51.84381 2.531592  27.02917       1.841796  23.16786       3.683592  30.89048       3.683592  48.11983 3.827520  55.56780 3.314503  -7.447968      5.063185 
1 1 1 11 2  14 o 185.7802 1.248340  345.1914       3.279690  341.9278       6.559380  348.4549       6.559380  184.9018 1.773746  186.6585 1.757053  -1.756683      2.496680 
1 1 1 11 2  15 o 156.7087 1.279575  247.9801       2.795006  199.7541       5.590013  296.2061       5.590013  141.3216 1.977764  172.0959 1.624099  -30.77429      2.559149 
1 1 1 11 2  16 o 289.7811 1.782055  840.0853       7.302560  851.6854       14.60512  828.4852       14.60512  291.7827 2.502740  287.7796 2.537553  4.003082       3.564111 
1 1 1 11 2  17 o 126.6839 1.278317  161.0925       2.278011  180.2375       4.556022  141.9476       4.556022  134.2401 1.696968  119.1277 1.912243  15.11240       2.556634 
1 1 1 11 2  18 o 137.6262 1.238631  189.6404       2.407260  201.4666       4.814519  177.8141       4.814519  141.9227 1.696176  133.3297 1.805494  8.593033       2.477261 
1 1 1 11 2  19 o 72.58771 1.636793  52.71738       1.680235  52.53966       3.360470  52.89509       3.360470  72.46529 2.318676  72.71013 2.310868  -0.2448349     3.273586 
1 1 1 11 2  20 o 152.2400 1.390356  232.0986       2.988880  246.8653       5.977760  217.3320       5.977760  157.0898 1.902657  147.3902 2.027869  9.699615       2.780711 
1 1 1 11 2  21 o 115.7586 1.458567  134.5481       2.374948  118.4889       4.749896  150.6072       4.749896  108.8221 2.182413  122.6951 1.935650  -13.87298      2.917133 
1 1 1 11 2  22 o 125.0314 1.635764  157.0374       2.875787  176.3924       5.751574  137.6824       5.751574  132.7715 2.165968  117.2913 2.451832  15.48013       3.271528 
1 1 1 11 2  23 o 141.5156 1.598513  200.4327       3.198909  197.5569       6.397818  203.3085       6.397818  140.4995 2.276812  142.5316 2.244350  -2.032135      3.197027 
1 1 1 11 2  24 o 221.9494 1.729704  493.1167       5.428452  483.2938       10.85690  502.9396       10.85690  219.7365 2.470437  224.1622 2.421662  -4.425735      3.459408 
1 1 1 11 2  25 o 152.5473 1.703686  233.2619       3.667436  215.5225       7.334872  251.0013       7.334872  146.7329 2.499396  158.3617 2.315860  -11.62880      3.407372 
1 1 1 11 2  26 o 37.82306 5.808796  14.96056       3.457407  2.681914       6.914814  27.23919       6.914814  23.67231 9.524524  51.97380 6.652210  -28.30149      11.61759 
1 1 1 11 2  27 o 174.3423 2.411438  304.6880       5.945447  306.9660       11.89089  302.4100       11.89089  174.9956 3.397485  173.6889 3.423043  1.306625       4.822875 
1 1 1 11 2  28 o 71.37509 4.292266  51.37641       4.329836  49.27613       8.659673  53.47672       8.659673  69.90379 6.193995  72.84640 5.943790  -2.942612      8.584533 
1 1 1 11 2  29 o 119.8553 3.174256  147.0044       5.234579  108.1813       10.46916  185.8275       10.46916  103.6595 5.049781  136.0512 3.847508  -32.39165      6.348512 
1 1 1 11 2  30 o 41.58653 5.692108  15.54217       4.556022  42.13512       9.112044  -11.05078      9.112044  64.42303 7.072040  18.75002 8.921133  45.67301       11.38422 
1 1 1 11 2  31 o 99.42027 3.771809  99.95782       5.299203  95.51491       10.59841  104.4008       10.59841  97.18585 5.452649  101.6547 5.212945  -4.468826      7.543618 
1 1 1 11 2  32 o 24.14896 7.894397  -9.322074      6.397818  -6.914814      12.79564  -11.72933      12.79564  25.10191 11.44360  23.19600 10.87796  1.905914       15.78879 
1 1 1 11 2  33 o 89.19232 5.462167  82.78388       6.785565  66.75703       13.57113  98.81075       13.57113  80.20789 8.459972  98.17675 6.911581  -17.96886      10.92433 
1 1 1 11 2  34 o 40.37070 14.14908  17.44860       14.15275  17.44860       14.15275  ?              ?         40.37070 14.14908  ?        ?         ?              ?        
1 1 1 11 2  35 o 54.99276 15.21415  36.54511       17.28703  36.54511       17.28703  ?              ?         54.99276 15.21415  ?        ?         ?              ?        
1 1 1 11 2  36 f 53.89378 14.42832  35.47881       15.86530  35.47881       15.86530  ?              ?         53.89378 14.42832  ?        ?         ?              ?        
1 1 1 11 2  37 o 34.23528 14.84005  5.783886       18.77340  5.783886       18.77340  ?              ?         34.23528 14.84005  ?        ?         ?              ?        
1 1 1 11 2  38 o 105.5706 9.457629  123.3034       19.96895  123.3034       19.96895  ?              ?         105.5706 9.457629  ?        ?         ?              ?        
1 1 1 11 3  0  o 344.5456 3.691277  1187.732       25.42971  1187.732       25.42971  1187.732       25.42971  344.5456 3.691277  344.5456 3.691277  0.000000       0.000000 
1 1 1 11 3  1  o 575.5663 2.906508  3314.716       23.65254  3230.963       47.30508  3398.469       47.30508  568.2905 4.162051  582.8420 4.058139  -14.55145      5.813016 
1 1 1 11 3  2  o 271.7960 1.551382  738.9481       5.961604  719.4314       11.92321  758.4647       11.92321  268.2057 2.222773  275.3863 2.164815  -7.180573      3.102764 
1 1 1 11 3  3  o 447.9096 2.324131  2007.089       14.71821  1954.727       29.43643  2059.451       29.43643  442.0645 3.329427  453.7548 3.243649  -11.69025      4.648263 
1 1 1 11 3  4  o 512.0757 2.601710  2623.300       18.83802  2678.715       37.67604  2567.884       37.67604  517.4865 3.640292  506.6648 3.718044  10.82169       5.203420 
1 1 1 11 3  5  o 304.2405 1.652618  925.8903       7.108687  901.2846       14.21737  950.4961       14.21737  300.1967 2.368010  308.2843 2.305887  -8.087585      3.305236 
1 1 1 11 3  6  o 553.0760 2.762215  3060.257       21.60071  3131.861       43.20143  2988.653       43.20143  559.5493 3.860378  546.6028 3.951812  12.94653       5.524431 
1 1 1 11 3  7  o 662.0554 3.269361  4386.076       30.59967  4250.639       61.19933  4521.512       61.19933  651.8269 4.694447  672.2839 4.551599  -20.45703      6.538721 
1 1 1 11 3  8  o 266.5339 1.483048  710.4810       5.590013  704.9879       11.18003  715.9741       11.18003  265.5034 2.105439  267.5643 2.089222  -2.060913      2.966095 
1 1 1 11 3  9  o 108.5965 1.073031  117.9396       1.647923  118.6828       3.295846  117.1964       3.295846  108.9387 1.512707  108.2544 1.522269  0.6843414      2.146063 
1 1 1 11 3  10 o 271.5269 1.503490  737.8333       5.767730  775.4285       11.53546  700.2380       11.53546  278.4499 2.071371  264.6040 2.179760  13.84589       3.006980 
1 1 1 11 3  11 o 386.1997 2.026788  1492.113       11.06693  1530.533       22.13387  1453.694       22.13387  391.1738 2.829160  381.2257 2.902987  9.948059       4.053576 
1 1 1 11 3  12 o 274.2591 1.841232  752.3900       7.140999  761.8251       14.28200  742.9548       14.28200  275.9792 2.587514  272.5390 2.620175  3.440216       3.682465 
1 1 1 11 3  13 o 611.4375 3.355738  3741.771       29.01637  3709.604       58.03273  3773.937       58.03273  608.8071 4.766102  614.0679 4.725270  -5.260803      6.711476 
1 1 1 11 3  14 o 237.2829 1.552285  563.6219       5.202266  596.6451       10.40453  530.5988       10.40453  244.2415 2.129968  230.3243 2.258670  13.91719       3.104570 
1 1 1 11 3  15 o 121.3157 1.220210  147.6345       2.084138  163.6937       4.168275  131.5753       4.168275  127.9344 1.629067  114.6969 1.817082  13.23750       2.440419 
1 1 1 11 3  16 o 389.2505 2.257011  1516.121       12.42405  1530.500       24.84809  1501.743       24.84809  391.0974 3.176714  387.4035 3.207004  3.693970       4.514021 
1 1 1 11 3  17 o 211.0028 1.413883  445.5047       4.216744  462.5816       8.433488  428.4276       8.433488  215.0495 1.960825  206.9562 2.037505  8.093262       2.827766 
1 1 1 11 3  18 f 118.0164 1.359128  139.5888       2.261855  127.3748       4.523710  151.8028       4.523710  112.8417 2.004450  123.1911 1.836054  -10.34943      2.718256 
1 1 1 11 3  19 o 283.1758 1.777572  803.1362       7.108687  754.1025       14.21737  852.1700       14.21737  274.5180 2.589516  291.8336 2.435870  -17.31567      3.555145 
1 1 1 11 3  20 o 62.45193 2.050473  39.29165       1.793328  45.59254       3.586656  32.99077       3.586656  67.49652 2.656919  57.40734 3.123865  10.08918       4.100945 
1 1 1 11 3  21 o 194.0793 1.524665  376.8896       4.184432  382.1889       8.368864  371.5905       8.368864  195.4446 2.140981  192.7141 2.171315  2.730423       3.049330 
1 1 1 11 3  22 o 115.1593 1.548159  132.7386       2.520353  137.0038       5.040706  128.4734       5.040706  117.0112 2.153941  113.3075 2.224348  3.703766       3.096318 
1 1 1 11 3  23 o 272.0330 1.845519  741.3069       7.092531  702.2413       14.18506  780.3724       14.18506  264.8528 2.677915  279.2133 2.540184  -14.36057      3.691038 
1 1 1 11 3  24 o 121.9916 1.854850  149.0078       3.198909  153.5476       6.397818  144.4679       6.397818  123.8523 2.582842  120.1308 2.662854  3.721466       3.709699 
1 1 1 11 3  25 o 129.6807 1.772696  168.4759       3.247378  159.2346       6.494755  177.7172       6.494755  126.1176 2.574881  133.2438 2.437170  -7.126198      3.545393 
1 1 1 11 3  26 o 132.3500 2.219130  175.5361       4.152120  180.8838       8.304239  170.1884       8.304239  134.3703 3.090058  130.3297 3.185858  4.040558       4.438260 
1 1 1 11 3  27 o 21.26112 6.292948  -2.100294      3.538188  -9.402855      7.076375  5.202266       7.076375  16.27557 7.778097  26.24666 9.894746  -9.971098      12.58590 
1 1 1 11 3  28 o 109.1137 2.991287  120.8315       4.539866  145.8573       9.079732  95.80572       9.079732  120.5815 3.764978  97.64594 4.649314  22.93553       5.982574 
1 1 1 11 3  29 o 153.4724 2.690329  236.6385       5.832355  249.7734       11.66471  223.5036       11.66471  157.7516 3.697176  149.1931 3.909266  8.558487       5.380657 
1 1 1 11 3  30 o 113.9164 3.361759  131.2361       5.379983  113.9652       10.75997  148.5069       10.75997  106.3359 5.059424  121.4969 4.428083  -15.16101      6.723517 
1 1 1 11 3  31 o 128.6612 3.238974  167.1026       5.880823  154.5816       11.76165  179.6236       11.76165  123.7954 4.750439  133.5271 4.404217  -9.731758      6.477947 
1 1 1 11 3  32 o 111.0754 4.073368  125.2421       6.397818  122.9803       12.79564  127.5040       12.79564  110.0573 5.813173  112.0936 5.707569  -2.036331      8.146736 
1 1 1 11 3  33 f 102.9009 5.147935  109.9423       7.367185  87.59841       14.73437  132.2862       14.73437  92.04393 8.003988  113.7579 6.476195  -21.71398      10.29587 
1 1 1 11 3  34 o 40.18060 14.30114  17.02854       14.50818  17.02854       14.50818  ?              ?         40.18060 14.30114  ?        ?         ?              ?        
1 1 1 11 3  35 f 80.14631 10.98626  69.95595       17.61016  69.95595       17.61016  ?              ?         80.14631 10.98626  ?        ?         ?              ?        
1 1 1 11 3  36 o 28.37461 13.10635  -8.013429      17.48091  -8.013429      17.48091  ?              ?         28.37461 13.10635  ?        ?         ?              ?        
1 1 1 11 3  37 f 67.07327 17.05770  60.00378       22.94167  60.00378       22.94167  ?              ?         67.07327 17.05770  ?        ?         ?              ?        
1 1 1 11 4  0  o 457.5586 4.679591  2094.801       42.81368  2094.801       42.81368  2094.801       42.81368  457.5586 4.679591  457.5586 4.679591  0.000000       0.000000 
1 1 1 11 4  1  o 578.7089 2.919965  3350.631       23.89488  3408.034       47.78976  3293.229       47.78976  583.6684 4.093914  573.7493 4.164690  9.919128       5.839930 
1 1 1 11 4  2  o 289.6386 1.631368  839.8268       6.672472  787.3841       13.34494  892.2694       13.34494  280.5854 2.378053  298.6917 2.233899  -18.10626      3.262736 
1 1 1 11 4  3  o 563.5002 2.832222  3176.452       22.57008  3190.637       45.14016  3162.267       45.14016  564.7589 3.996410  562.2416 4.014303  2.517273       5.664443 
1 1 1 11 4  4  o 520.4554 2.650487  2710.268       19.50042  2800.370       39.00084  2620.165       39.00084  529.1115 3.685503  511.7993 3.810170  17.31226       5.300974 
1 1 1 11 4  5  o 264.1068 1.458115  699.0909       5.428452  634.1918       10.85690  763.9899       10.85690  251.8202 2.155685  276.3933 1.964032  -24.57304      2.916230 
1 1 1 11 4  6  o 530.0674 2.684134  2814.135       20.08204  2612.087       40.16408  3016.184       40.16408  511.0086 3.929883  549.1261 3.657091  -38.11749      5.368268 
1 1 1 11 4  7  o 206.0349 1.271785  424.9864       3.699748  452.7587       7.399497  397.2141       7.399497  212.7746 1.738811  199.2952 1.856417  13.47942       2.543570 
1 1 1 11 4  8  o 132.6027 1.120124  175.8592       2.100294  172.6765       4.200588  179.0420       4.200588  131.4026 1.598365  133.8028 1.569693  -2.400192      2.240247 
1 1 1 11 4  9  o 303.5138 1.626049  921.3342       6.979438  927.1990       13.95888  915.4696       13.95888  304.4799 2.292249  302.5477 2.306889  1.932251       3.252098 
1 1 1 11 4  10 o 109.9640 1.080450  120.9285       1.680235  120.8477       3.360470  121.0092       3.360470  109.9272 1.528497  110.0007 1.527477  -0.7345581E-01 2.160900 
1 1 1 11 4  11 o 159.8823 1.136815  255.7512       2.568821  245.3143       5.137642  266.1880       5.137642  156.6184 1.640178  163.1462 1.574551  -6.527832      2.273631 
1 1 1 11 4  12 f 278.6887 1.633200  777.3672       6.430130  736.3630       12.86026  818.3715       12.86026  271.3320 2.369838  286.0453 2.247941  -14.71329      3.266401 
1 1 1 11 4  13 o 223.4783 1.532419  500.3708       4.830676  541.7788       9.661352  458.9627       9.661352  232.7428 2.075543  214.2139 2.255072  18.52892       3.064837 
1 1 1 11 4  14 o 146.6746 1.240128  215.3609       2.568821  228.4473       5.137642  202.2745       5.137642  151.1357 1.699679  142.2136 1.806312  8.922089       2.480256 
1 1 1 11 4  15 o 460.4922 2.583546  2122.589       16.81851  2054.895       33.63702  2190.283       33.63702  453.1420 3.711532  467.8423 3.594909  -14.70038      5.167092 
1 1 1 11 4  16 o 542.2930 3.013014  2944.434       23.10323  3008.494       46.20646  2880.375       46.20646  548.1993 4.214386  536.3866 4.307198  11.81268       6.026027 
1 1 1 11 4  17 o 599.2059 3.334545  3596.123       28.25703  3586.462       56.51406  3605.785       56.51406  598.3998 4.722099  600.0121 4.709410  -1.612366      6.669090 
1 1 1 11 4  18 o 273.4570 1.799464  749.0618       6.947125  698.5900       13.89425  799.5334       13.89425  264.2286 2.629211  282.6855 2.457546  -18.45691      3.598928 
1 1 1 11 4  19 o 103.9604 1.385172  108.1490       2.035670  111.7356       4.071339  104.5623       4.071339  105.6854 1.926160  102.2354 1.991160  3.450020       2.770344 
1 1 1 11 4  20 o 154.6572 1.471485  240.2736       3.198909  270.7117       6.397818  209.8355       6.397818  164.4977 1.944652  144.8167 2.208936  19.68102       2.942970 
1 1 1 11 4  21 o 81.45439 1.865346  66.40160       2.148762  66.27236       4.297524  66.53085       4.297524  81.37506 2.640566  81.53373 2.635427  -0.1586685     3.730693 
1 1 1 11 4  22 o 209.2644 1.665155  438.2829       4.927613  444.0668       9.855226  432.4990       9.855226  210.6463 2.339283  207.8824 2.370385  2.763901       3.330310 
1 1 1 11 4  23 o 69.60854 2.521174  48.67835       2.471884  43.65380       4.943769  53.70290       4.943769  65.99939 3.745314  73.21767 3.376076  -7.218285      5.042348 
1 1 1 11 4  24 o 273.2709 1.822999  747.5753       7.044063  731.9040       14.08813  763.2469       14.08813  270.4035 2.605019  276.1383 2.550919  -5.734772      3.645999 
1 1 1 11 4  25 o 68.68434 2.522535  47.41817       2.439572  42.32900       4.879144  52.50735       4.879144  64.97959 3.754367  72.38910 3.370082  -7.409508      5.045069 
1 1 1 11 4  26 o 27.97257 6.280333  5.703105       3.376626  14.31431       6.753253  -2.908099      6.753253  36.81354 9.190700  19.13159 8.561622  17.68195       12.56067 
1 1 1 11 4  27 o 82.95990 3.509830  69.50356       4.087495  79.16492       8.174990  59.84222       8.174990  88.78281 4.603926  77.13699 5.299007  11.64581       7.019659 
1 1 1 11 4  28 o 33.35810 7.040252  10.75997       3.925934  17.93328       7.851868  3.586656       7.851868  41.10683 9.696215  25.60938 10.21000  15.49745       14.08050 
1 1 1 11 4  29 o 37.75938 7.525783  15.05749       4.249056  11.79396       8.498112  18.32102       8.498112  34.11461 10.98147  41.40416 10.29354  -7.289547      15.05157 
1 1 1 11 4  30 o 48.26067 6.117879  25.65590       4.830676  54.51071       9.661352  -3.198909      9.661352  73.33669 6.586984  23.18466 10.31142  50.15202       12.23576 
1 1 1 11 4  31 o 51.51402 7.725085  28.74171       5.460764  25.91439       10.92153  31.56903       10.92153  48.78497 11.38946  54.24306 10.43973  -5.458096      15.45017 
1 1 1 11 4  32 o 55.89436 11.70732  34.31557       12.66639  34.31557       12.66639  ?              ?         55.89436 11.70732  ?        ?         ?              ?        
1 1 1 11 4  33 o 55.08269 12.25783  33.89552       13.15107  33.89552       13.15107  ?              ?         55.08269 12.25783  ?        ?         ?              ?        
1 1 1 11 4  34 o 112.6496 5.151341  131.7692       8.142678  113.4482       16.28536  150.0902       16.28536  104.5177 7.790716  120.7814 6.741663  -16.26373      10.30268 
1 1 1 11 4  35 f 27.68642 12.93280  -11.27696      17.64247  -11.27696      17.64247  ?              ?         27.68642 12.93280  ?        ?         ?              ?        
1 1 1 11 4  36 o 38.78364 16.00533  12.92488       20.09820  12.92488       20.09820  ?              ?         38.78364 16.00533  ?        ?         ?              ?        
1 1 1 11 4  37 o 66.61919 15.89075  57.22493       20.90600  57.22493       20.90600  ?              ?         66.61919 15.89075  ?        ?         ?              ?        
1 1 1 11 5  0  o 517.2850 5.263901  2677.455       54.44608  2677.455       54.44608  2677.455       54.44608  517.2850 5.263901  517.2850 5.263901  0.000000       0.000000 
1 1 1 11 5  1  o 297.9067 1.653284  887.7619       6.963282  912.7231       13.92656  862.8008       13.92656  302.0962 2.304988  293.7173 2.370743  8.378876       3.306568 
1 1 1 11 5  2  o 875.7442 4.255291  7674.992       52.70123  7657.154       105.4025  7692.828       105.4025  874.7259 6.024884  876.7625 6.010889  -2.036621      8.510583 
1 1 1 11 5  3  o 588.3805 2.937696  3463.126       24.44419  3481.221       48.88838  3445.031       48.88838  589.9182 4.143658  586.8428 4.165373  3.075317       5.875392 
1 1 1 11 5  4  o 295.8048 1.631452  875.6934       6.817877  829.9392       13.63575  921.4473       13.63575  288.0710 2.366735  303.5387 2.246131  -15.46765      3.262904 
1 1 1 11 5  5  o 461.1492 2.376457  2127.485       15.49371  2187.828       30.98741  2067.142       30.98741  467.6918 3.312803  454.6065 3.408158  13.08536       4.752915 
1 1 1 11 5  6  o 390.6414 2.070815  1526.429       11.43852  1496.056       22.87705  1556.802       22.87705  386.7538 2.957573  394.5291 2.899286  -7.775269      4.141630 
1 1 1 11 5  7  o 596.8566 2.984019  3563.811       25.18737  3580.775       50.37474  3546.847       50.37474  598.2776 4.209980  595.4355 4.230075  2.842163       5.968037 
1 1 1 11 5  8  o 395.9025 2.092098  1567.740       11.71318  1555.187       23.42635  1580.293       23.42635  394.3171 2.970497  397.4879 2.946801  -3.170837      4.184195 
1 1 1 11 5  9  o 569.4490 2.860809  3244.114       23.03861  3256.619       46.07722  3231.609       46.07722  570.5469 4.037987  568.3510 4.053588  2.195923       5.721618 
1 1 1 11 5  10 o 285.6226 1.595457  817.1436       6.430130  754.1025       12.86026  880.1848       12.86026  274.5869 2.341748  296.6584 2.167521  -22.07150      3.190913 
1 1 1 11 5  11 o 191.6642 1.227937  367.4061       3.328158  372.2367       6.656316  362.5753       6.656316  192.9243 1.725111  190.4040 1.747946  2.520386       2.455875 
1 1 1 11 5  12 o 418.3547 2.223821  1751.386       13.15107  1690.284       26.30214  1812.489       26.30214  411.0521 3.199369  425.6574 3.089591  -14.60538      4.447643 
1 1 1 11 5  13 o 674.1090 3.486062  4548.509       33.23311  4514.372       66.46622  4582.647       66.46622  671.5769 4.948519  676.6411 4.911483  -5.064148      6.972124 
1 1 1 11 5  14 o 261.8045 1.632045  685.6006       6.042384  678.8150       12.08477  692.3861       12.08477  260.5086 2.319457  263.1004 2.296608  -2.591827      3.264091 
1 1 1 11 5  15 o 225.8062 1.472393  510.0483       4.701427  501.5825       9.402855  518.5140       9.402855  223.9317 2.099492  227.6808 2.064920  -3.749130      2.944786 
1 1 1 11 5  16 o 62.71735 1.741858  40.35796       1.486362  52.95972       2.972723  27.75619       2.972723  72.76382 2.042721  52.67087 2.821981  20.09295       3.483717 
1 1 1 11 5  17 o 145.5474 1.259987  212.3559       2.584977  192.5162       5.169954  232.1956       5.169954  138.7319 1.863290  152.3630 1.696591  -13.63110      2.519974 
1 1 1 11 5  18 o 153.7021 1.312816  236.8808       2.843475  259.9194       5.686950  213.8422       5.686950  161.1967 1.763978  146.2076 1.944820  14.98912       2.625633 
1 1 1 11 5  19 o 165.0764 1.484963  273.9591       3.441251  235.7822       6.882501  312.1360       6.882501  153.5130 2.241668  176.6398 1.948175  -23.12680      2.969926 
1 1 1 11 5  20 o 339.3671 2.033284  1152.851       9.758288  1144.305       19.51658  1161.398       19.51658  338.1078 2.886147  340.6263 2.864808  -2.518402      4.066567 
1 1 1 11 5  21 f 110.6268 1.539178  122.4794       2.407260  118.8766       4.814519  126.0823       4.814519  108.9985 2.208527  112.2552 2.144453  -3.256729      3.078355 
1 1 1 11 5  22 o 204.2984 1.658267  418.2331       4.782208  388.8775       9.564416  447.5888       9.564416  197.1139 2.426114  211.4828 2.261275  -14.36899      3.316533 
1 1 1 11 5  23 f 161.1474 1.545812  259.9194       3.522031  266.4142       7.044063  253.4247       7.044063  163.1626 2.158603  159.1322 2.213273  4.030319       3.091625 
1 1 1 11 5  24 o 194.3260 1.717998  378.1498       4.717583  395.6308       9.435166  360.6689       9.435166  198.8239 2.372745  189.8282 2.485185  8.995651       3.435996 
1 1 1 11 5  25 o 73.20613 3.395495  53.91293       3.505875  49.37306       7.011751  58.45279       7.011751  70.10538 5.000865  76.30687 4.594443  -6.201485      6.790991 
1 1 1 11 5  26 f 30.88108 6.962114  8.966640       3.651280  14.12044       7.302560  3.812841       7.302560  36.58960 9.785677  25.17256 9.905788  11.41704       13.92423 
1 1 1 11 5  27 o 186.9130 2.658717  350.3775       7.027907  349.7151       14.05581  351.0399       14.05581  186.7358 3.763557  187.0901 3.756428  -0.3543854     5.317435 
1 1 1 11 5  28 o 51.23000 5.272129  26.68989       3.796685  30.01805       7.593370  23.36173       7.593370  54.47825 6.969176  47.98174 7.912771  6.496506       10.54426 
1 1 1 11 5  29 o 124.6926 2.668721  156.1973       4.701427  164.1784       9.402855  148.2161       9.402855  127.8929 3.676065  121.4923 3.869734  6.400650       5.337443 
1 1 1 11 5  30 o 95.92847 3.754124  92.89761       5.089174  88.79396       10.17835  97.00127       10.17835  93.78955 5.426163  98.06738 5.189466  -4.277824      7.508249 
1 1 1 11 5  31 o 98.92995 4.445566  99.86090       6.171633  85.78893       12.34327  113.9329       12.34327  91.81786 6.721604  106.0420 5.819988  -14.22417      8.891131 
1 1 1 11 5  32 o 162.6754 2.953961  267.1412       6.785565  283.9274       13.57113  250.3550       13.57113  167.8348 4.043003  157.5159 4.307860  10.31883       5.907921 
1 1 1 11 5  33 o 118.3412 4.070320  142.8200       6.801721  133.9018       13.60344  151.7382       13.60344  114.5732 5.936574  122.1092 5.570197  -7.535995      8.140639 
1 1 1 11 5  34 o 47.92608 12.96741  26.39908       12.73101  26.39908       12.73101  ?              ?         47.92608 12.96741  ?        ?         ?              ?        
1 1 1 11 5  35 o 25.75167 12.28179  -16.83466      17.41628  -16.83466      17.41628  ?              ?         25.75167 12.28179  ?        ?         ?              ?        
1 1 1 11 5  36 o 35.00354 14.97845  6.753253       18.67646  6.753253       18.67646  ?              ?         35.00354 14.97845  ?        ?         ?              ?        
1 1 1 11 5  37 o 59.21189 17.12131  47.46664       21.42300  47.46664       21.42300  ?              ?         59.21189 17.12131  ?        ?         ?              ?        
1 1 1 11 6  0  o 582.3680 5.816044  3393.655       67.72640  3393.655       67.72640  3393.655       67.72640  582.3680 5.816044  582.3680 5.816044  0.000000       0.000000 
1 1 1 11 6  1  o 728.5667 3.582964  5310.771       36.91670  5284.954       73.83340  5336.588       73.83340  726.7949 5.079384  730.3384 5.054739  -3.543518      7.165928 
1 1 1 11 6  2  o 249.8045 1.454297  624.0781       5.137642  620.8146       10.27528  627.3416       10.27528  249.1512 2.062058  250.4577 2.051302  -1.306427      2.908594 
1 1 1 11 6  3  o 496.1770 2.521776  2462.934       17.69094  2526.137       35.38188  2399.731       35.38188  502.5460 3.520262  489.8081 3.611810  12.73792       5.043552 
1 1 1 11 6  4  f 229.7774 1.373848  528.4340       4.459085  498.7390       8.918171  558.1289       8.918171  223.3157 1.996763  236.2391 1.887531  -12.92337      2.747696 
1 1 1 11 6  5  o 575.5152 2.876681  3313.634       23.41020  3250.900       46.82039  3376.368       46.82039  570.0649 4.106584  580.9655 4.029533  -10.90051      5.753362 
1 1 1 11 6  6  o 324.9628 1.778886  1056.173       8.174990  1064.203       16.34998  1048.144       16.34998  326.1982 2.506142  323.7273 2.525271  2.470917       3.557772 
1 1 1 11 6  7  o 260.7469 1.512674  680.3013       5.573857  649.9925       11.14771  710.6102       11.14771  254.9350 2.186383  266.5589 2.091042  -11.62387      3.025348 
1 1 1 11 6  8  o 453.1723 2.349521  2054.249       15.05749  2042.778       30.11498  2065.720       30.11498  451.9067 3.331991  454.4379 3.313432  -2.531219      4.699042 
1 1 1 11 6  9  o 75.25699 1.292580  56.70794       1.373269  60.58540       2.746538  52.83047       2.746538  77.83314 1.764376  72.68084 1.889451  5.152298       2.585159 
1 1 1 11 6  10 o 282.7437 1.612146  799.5820       6.446287  802.7969       12.89257  796.3668       12.89257  283.3123 2.275329  282.1751 2.284498  1.137115       3.224292 
1 1 1 11 6  11 o 147.6409 1.581752  218.3175       3.295846  202.1775       6.591691  234.4574       6.591691  142.1750 2.318162  153.1068 2.152644  -10.93188      3.163503 
1 1 1 11 6  12 o 249.9222 1.558731  624.7244       5.509233  625.0798       11.01847  624.3689       11.01847  249.9933 2.203752  249.8511 2.205006  0.1421967      3.117463 
1 1 1 11 6  13 o 386.1622 2.384452  1491.920       13.02182  1487.299       26.04365  1496.540       26.04365  385.5639 3.377345  386.7605 3.366896  -1.196533      4.768904 
1 1 1 11 6  14 o 192.7574 1.383678  372.1236       3.764373  399.2497       7.528745  344.9975       7.528745  199.7937 1.884130  185.7210 2.026897  14.07268       2.767355 
1 1 1 11 6  15 o 253.0564 1.648407  640.7512       5.896979  620.2330       11.79396  661.2695       11.79396  249.0023 2.368242  257.1105 2.293558  -8.108154      3.296814 
1 1 1 11 6  16 o 77.81705 1.411535  60.63387       1.550986  56.74025       3.101973  64.52749       3.101973  75.31527 2.059325  80.31882 1.931037  -5.003548      2.823070 
1 1 1 11 6  17 o 317.6182 1.960467  1009.530       8.805079  1026.591       17.61016  992.4697       17.61016  320.3039 2.748976  314.9324 2.795863  5.371490       3.920934 
1 1 1 11 6  18 f 80.27827 1.494373  64.47902       1.696391  63.39656       3.392782  65.56148       3.392782  79.60407 2.131036  80.95246 2.095540  -1.348389      2.988746 
1 1 1 11 6  19 o 423.3693 2.452911  1794.750       14.68590  1777.269       29.37180  1812.230       29.37180  421.3048 3.485814  425.4338 3.451983  -4.129028      4.905822 
1 1 1 11 6  20 o 115.3228 1.471759  133.4010       2.391104  119.9429       4.782208  146.8590       4.782208  109.4879 2.183898  121.1578 1.973546  -11.66988      2.943518 
1 1 1 11 6  21 o 260.0178 1.717940  676.6339       6.317038  670.7047       12.63408  682.5632       12.63408  258.8776 2.440164  261.1579 2.418857  -2.280334      3.435880 
1 1 1 11 6  22 o 156.2195 1.558012  244.2642       3.441251  238.0764       6.882501  250.4520       6.882501  154.2390 2.231116  158.2000 2.175254  -3.960968      3.116025 
1 1 1 11 6  23 o 73.95651 2.528933  54.96307       2.633445  60.87621       5.266891  49.04994       5.266891  77.95422 3.378195  69.95880 3.764280  7.995415       5.057866 
1 1 1 11 6  24 o 109.4608 1.989343  120.6376       3.053504  102.6236       6.107008  138.6517       6.107008  101.2323 3.016335  117.6894 2.594546  -16.45708      3.978686 
1 1 1 11 6  25 o 62.33129 4.537278  40.89111       3.732061  24.26647       7.464121  57.51574       7.464121  48.99558 7.617137  75.66699 4.932218  -26.67141      9.074555 
1 1 1 11 6  26 o 132.5707 2.703594  176.5539       5.056861  162.6274       10.11372  190.4805       10.11372  127.3182 3.971830  137.8232 3.669093  -10.50502      5.407188 
1 1 1 11 6  27 o 25.46706 6.710151  4.249056       3.425095  8.498112       6.850189  0.000000       6.850189  29.61002 9.867171  21.32410 9.096342  8.285919       13.42030 
1 1 1 11 6  28 o 242.6800 1.799440  590.1502       6.171633  614.8368       12.34327  565.4637       12.34327  247.7662 2.490910  237.5938 2.597557  10.17247       3.598880 
1 1 1 11 6  29 o 41.34404 7.198509  17.49706       4.782208  5.299203       9.564416  29.69492       9.564416  28.80466 11.33608  53.88343 8.875100  -25.07877      14.39702 
1 1 1 11 6  30 o 102.5883 3.730852  106.2587       5.412295  104.6269       10.82459  107.8905       10.82459  101.7930 5.316964  103.3836 5.235161  -1.590607      7.461703 
1 1 1 11 6  31 o 72.74077 5.172744  56.15863       4.992237  77.90475       9.984474  34.41251       9.984474  87.68845 5.693152  57.79309 8.638121  29.89536       10.34549 
1 1 1 11 6  32 o 98.63196 4.676837  99.71549       6.494755  89.14940       12.98951  110.2816       12.98951  93.27563 6.962971  103.9883 6.245661  -10.71265      9.353675 
1 1 1 11 6  33 o 45.07410 13.23003  23.10323       12.69870  23.10323       12.69870  ?              ?         45.07410 13.23003  ?        ?         ?              ?        
1 1 1 11 6  34 o 33.15230 13.27599  8.207302       13.34494  8.207302       13.34494  ?              ?         33.15230 13.27599  ?        ?         ?              ?        
1 1 1 11 6  35 o 75.80596 9.952914  62.23332       15.08980  62.23332       15.08980  ?              ?         75.80596 9.952914  ?        ?         ?              ?        
1 1 1 11 6  36 o 42.64139 16.55297  20.77675       20.22745  20.77675       20.22745  ?              ?         42.64139 16.55297  ?        ?         ?              ?        
1 1 1 11 6  37 o 39.85956 16.65742  15.67142       22.19849  15.67142       22.19849  ?              ?         39.85956 16.65742  ?        ?         ?              ?        
1 1 1 11 7  0  o 173.7242 2.391078  301.9900       8.304239  301.9900       8.304239  301.9900       8.304239  173.7242 2.391078  173.7242 2.391078  0.000000       0.000000 
1 1 1 11 7  1  o 517.2009 2.575712  2675.839       18.83802  2715.809       37.67604  2635.869       37.67604  521.0650 3.615292  513.3369 3.669719  7.728149       5.151425 
1 1 1 11 7  2  o 144.7768 1.090540  209.8194       2.229543  196.6844       4.459085  222.9543       4.459085  140.2406 1.589799  149.3131 1.493200  -9.072525      2.181079 
1 1 1 11 7  3  o 567.7625 2.835296  3224.808       22.76395  3179.328       45.52790  3270.287       45.52790  563.7574 4.037899  571.7676 3.981330  -8.010254      5.670592 
1 1 1 11 7  4  o 311.3116 1.670408  969.5440       7.351028  936.8926       14.70206  1002.196       14.70206  306.0674 2.401767  316.5558 2.322190  -10.48837      3.340816 
1 1 1 11 7  5  o 196.6988 1.191410  387.1003       3.312002  370.8473       6.624004  403.3534       6.624004  192.5674 1.719919  200.8303 1.649155  -8.262924      2.382820 
1 1 1 11 7  6  o 208.7508 1.258734  435.8109       3.715904  439.6400       7.431809  431.9820       7.431809  209.6680 1.772281  207.8337 1.787922  1.834244       2.517468 
1 1 1 11 7  7  o 80.03165 1.278720  64.33363       1.437894  72.76711       2.875787  55.90013       2.875787  85.30049 1.685680  74.76279 1.923274  10.53770       2.557440 
1 1 1 11 7  8  o 344.8574 1.838575  1189.509       8.966640  1196.877       17.93328  1182.142       17.93328  345.9255 2.592072  343.7892 2.608179  2.136322       3.677151 
1 1 1 11 7  9  o 50.38096 1.706560  25.44587       1.211708  27.88544       2.423416  23.00630       2.423416  52.80209 2.294811  47.95983 2.526506  4.842258       3.413120 
1 1 1 11 7  10 o 294.5211 1.688414  867.9869       7.027907  831.7487       14.05581  904.2250       14.05581  288.3690 2.437123  300.6731 2.337391  -12.30405      3.376828 
1 1 1 11 7  11 o 434.5314 2.355639  1888.956       14.47587  1888.003       28.95174  1889.909       28.95174  434.4217 3.332217  434.6411 3.330535  -0.2193604     4.711277 
1 1 1 11 7  12 o 129.5199 1.174045  167.8620       2.148762  160.1070       4.297524  175.6169       4.297524  126.5262 1.698274  132.5136 1.621540  -5.987442      2.348091 
1 1 1 11 7  13 f 418.0031 2.497432  1749.335       14.75053  1664.854       29.50105  1833.815       29.50105  407.8979 3.616230  428.1083 3.445513  -20.21042      4.994865 
1 1 1 11 7  14 o 58.08224 1.852945  33.79858       1.518674  36.38355       3.037348  31.21360       3.037348  60.30752 2.518217  55.85697 2.718862  4.450550       3.705891 
1 1 1 11 7  15 o 58.94417 1.985815  35.78578       1.583298  47.72514       3.166597  23.84641       3.166597  69.07186 2.292248  48.81648 3.243369  20.25538       3.971630 
1 1 1 11 7  16 o 120.6633 1.192981  145.6311       2.035670  144.1771       4.071339  147.0852       4.071339  120.0607 1.695533  121.2658 1.678684  -1.205055      2.385962 
1 1 1 11 7  17 o 246.1232 1.596831  606.0802       5.557701  597.6790       11.11540  614.4813       11.11540  244.4165 2.273865  247.8299 2.242546  -3.413406      3.193662 
1 1 1 11 7  18 o 93.60835 1.269433  87.66304       1.680235  85.85355       3.360470  89.47252       3.360470  92.64183 1.813689  94.57487 1.776619  -1.933037      2.538867 
1 1 1 11 7  19 o 108.5506 1.396793  118.9089       2.116450  96.93665       4.232900  140.8813       4.232900  98.42982 2.150212  118.6713 1.783455  -20.24153      2.793586 
1 1 1 11 7  20 o 228.5316 1.620247  522.7147       5.234579  539.1293       10.46916  506.3001       10.46916  232.1230 2.255089  224.9403 2.327097  7.182632       3.240494 
1 1 1 11 7  21 o 112.9712 1.752152  128.3603       2.778851  110.5078       5.557701  146.2128       5.557701  105.0698 2.644765  120.8725 2.298992  -15.80270      3.504304 
1 1 1 11 7  22 o 74.94238 2.504278  56.33635       2.649601  52.53966       5.299203  60.13303       5.299203  72.40931 3.659200  77.47545 3.419924  -5.066139      5.008555 
1 1 1 11 7  23 f 201.8087 1.639192  408.1194       4.669115  437.5397       9.338230  378.6992       9.338230  209.0979 2.232981  194.5196 2.400332  14.57829       3.278383 
1 1 1 11 7  24 f 24.90331 5.787524  3.958247       2.859631  11.27696       5.719262  -3.360470      5.719262  32.77559 8.612291  17.03103 7.733705  15.74456       11.57505 
1 1 1 11 7  25 o 83.98806 3.401029  70.86068       4.039027  69.43894       8.078053  72.28242       8.078053  83.14167 4.858006  84.83445 4.761069  -1.692780      6.802058 
1 1 1 11 7  26 o 95.11624 3.282557  91.81517       4.345993  110.4108       8.691985  73.21947       8.691985  104.8915 4.143323  85.34100 5.092503  19.55048       6.565113 
1 1 1 11 7  27 o 100.6837 3.592118  102.0743       5.105330  94.96559       10.21066  109.1830       10.21066  97.15350 5.254911  104.2139 4.898894  -7.060417      7.184237 
1 1 1 11 7  28 o 167.6245 2.161744  281.7948       5.121486  270.5502       10.24297  293.0395       10.24297  164.2704 3.117717  170.9786 2.995395  -6.708237      4.323489 
1 1 1 11 7  29 o 59.23227 6.433217  37.61142       5.008393  24.55728       10.01679  50.66555       10.01679  47.82436 10.73671  70.64018 7.090006  -22.81583      12.86643 
1 1 1 11 7  30 o 38.44585 8.343034  15.57449       5.040706  19.06421       10.08141  12.08477       10.08141  41.93162 11.62492  34.96007 11.97022  6.971546       16.68607 
1 1 1 11 7  31 o 40.10098 8.878533  17.27088       5.590013  16.96391       11.18003  17.57784       11.18003  39.80801 12.57371  40.39394 12.53855  -0.5859375     17.75707 
1 1 1 11 7  32 o 121.4251 3.869992  149.8317       6.640160  156.7142       13.28032  142.9492       13.28032  124.2591 5.343800  118.5910 5.599209  5.668114       7.739984 
1 1 1 11 7  33 o 139.9073 3.308722  198.5101       6.543223  191.2560       13.08645  205.7642       13.08645  137.3148 4.765126  142.4997 4.591745  -5.184921      6.617443 
1 1 1 11 7  34 o 27.07375 12.02985  -2.164918      13.11876  -2.164918      13.11876  ?              ?         27.07375 12.02985  ?        ?         ?              ?        
1 1 1 11 7  35 o 46.63392 15.25911  26.56064       16.38229  26.56064       16.38229  ?              ?         46.63392 15.25911  ?        ?         ?              ?        
1 1 1 11 7  36 o 87.43873 10.12543  84.14100       17.70709  84.14100       17.70709  ?              ?         87.43873 10.12543  ?        ?         ?              ?        
1 1 1 11 7  37 o 34.16519 15.30826  3.263534       21.64918  3.263534       21.64918  ?              ?         34.16519 15.30826  ?        ?         ?              ?        
1 1 1 11 8  0  o 593.5391 5.875360  3525.295       69.72976  3525.295       69.72976  3525.295       69.72976  593.5391 5.875360  593.5391 5.875360  0.000000       0.000000 
1 1 1 11 8  1  o 253.2188 1.486176  641.8013       5.315359  604.5938       10.63072  679.0088       10.63072  245.8719 2.161841  260.5657 2.039931  -14.69382      2.972352 
1 1 1 11 8  2  o 354.3760 1.824644  1256.024       9.144357  1249.610       18.28871  1262.438       18.28871  353.4710 2.587017  355.2810 2.573838  -1.809937      3.649287 
1 1 1 11 8  3  o 412.4243 2.124918  1701.480       12.39173  1666.373       24.78347  1736.588       24.78347  408.1681 3.035939  416.6805 2.973917  -8.512421      4.249836 
1 1 1 11 8  4  f 303.9403 1.668931  925.3411       7.157156  997.7688       14.31431  852.9132       14.31431  315.8551 2.265961  292.0255 2.450866  23.82962       3.337863 
1 1 1 11 8  5  o 206.7310 1.283052  427.6360       3.748217  447.1687       7.496434  408.1033       7.496434  211.4552 1.772582  202.0068 1.855490  9.448364       2.566104 
1 1 1 11 8  6  o 132.6750 1.068297  176.1016       2.003357  182.8225       4.006714  169.3806       4.006714  135.2078 1.481687  130.1421 1.539361  5.065704       2.136593 
1 1 1 11 8  7  o 460.1717 2.368455  2118.340       15.41293  2138.584       30.82585  2098.097       30.82585  462.3712 3.333453  457.9721 3.365473  4.399139       4.736910 
1 1 1 11 8  8  o 437.4179 2.246333  1914.143       13.89425  1880.474       27.78850  1947.813       27.78850  433.5693 3.204621  441.2666 3.148721  -7.697296      4.492665 
1 1 1 11 8  9  o 93.41549 1.216984  88.16386       1.583298  105.7902       3.166597  70.53757       3.166597  102.8498 1.539427  83.98113 1.885303  18.86871       2.433968 
1 1 1 11 8  10 o 389.8176 2.646356  1520.370       14.58896  1521.517       29.17793  1519.224       29.17793  389.9647 3.741099  389.6704 3.743924  0.2942505      5.292711 
1 1 1 11 8  11 o 264.5349 1.676498  700.1895       6.268569  726.6371       12.53714  673.7420       12.53714  269.5338 2.325708  259.5360 2.415299  9.997742       3.352997 
1 1 1 11 8  12 o 673.4948 3.932753  4543.064       37.44986  4433.106       74.89972  4653.023       74.89972  665.3315 5.628752  681.6581 5.493936  -16.32660      7.865505 
1 1 1 11 8  13 o 220.5136 1.694961  486.5896       5.283047  504.6844       10.56609  468.4948       10.56609  224.6165 2.352030  216.4107 2.441214  8.205780       3.389922 
1 1 1 11 8  14 f 149.0522 1.218692  222.2111       2.568821  220.1754       5.137642  224.2468       5.137642  148.3694 1.731369  149.7351 1.715577  -1.365738      2.437384 
1 1 1 11 8  15 o 100.4434 1.355016  100.9918       1.922577  95.41797       3.845154  106.5657       3.845154  97.66877 1.968466  103.2180 1.862637  -5.549248      2.710032 
1 1 1 11 8  16 o 310.6947 1.941745  966.0382       8.530425  986.1042       17.06085  945.9724       17.06085  313.9239 2.717354  307.4655 2.774433  6.458405       3.883490 
1 1 1 11 8  17 o 425.4583 2.421065  1813.135       14.55665  1733.292       29.11330  1892.979       29.11330  416.0751 3.498564  434.8416 3.347576  -18.76648      4.842129 
1 1 1 11 8  18 o 20.32951 4.140598  3.958246       1.389425  1.195552       2.778851  6.720941       2.778851  15.27765 6.079285  25.38136 5.623211  -10.10371      8.281197 
1 1 1 11 8  19 o 82.40286 1.681903  68.06568       1.954889  62.39489       3.909778  73.73647       3.909778  78.96197 2.475735  85.84376 2.277264  -6.881790      3.363807 
1 1 1 11 8  20 o 187.7733 1.480019  353.0433       3.925934  334.0437       7.851868  372.0428       7.851868  182.7141 2.148676  192.8324 2.035930  -10.11835      2.960037 
1 1 1 11 8  21 o 169.4997 1.881425  289.0812       4.475242  247.8670       8.950483  330.2954       8.950483  157.3421 2.844274  181.6573 2.463562  -24.31522      3.762849 
1 1 1 11 8  22 o 111.3376 1.857211  124.0951       2.924255  124.6282       5.848510  123.5619       5.848510  111.5771 2.620839  111.0982 2.632136  0.4788666      3.714423 
1 1 1 11 8  23 o 306.6642 1.944627  941.4810       8.433488  947.7172       16.86698  935.2446       16.86698  307.6810 2.740985  305.6474 2.759221  2.033569       3.889254 
1 1 1 11 8  24 o 106.5963 2.358914  114.2398       3.538188  101.0726       7.076375  127.4071       7.076375  100.4200 3.523388  112.7725 3.137457  -12.35244      4.717827 
1 1 1 11 8  25 o 74.55730 3.509295  55.86782       3.699748  56.86950       7.399497  54.86614       7.399497  75.22904 4.917979  73.88554 5.007405  1.343498       7.018591 
1 1 1 11 8  26 o 90.60571 3.648759  82.80005       4.652959  73.51028       9.305918  92.08981       9.305918  85.47924 5.443378  95.73219 4.860391  -10.25295      7.297518 
1 1 1 11 8  27 o 147.2331 2.920469  217.7843       6.074697  206.4104       12.14939  229.1582       12.14939  143.3705 4.237061  151.0956 4.020431  -7.725113      5.840937 
1 1 1 11 8  28 o 98.75717 3.228802  98.11604       4.507554  94.83634       9.015107  101.3957       9.015107  97.09669 4.642335  100.4176 4.488806  -3.320953      6.457605 
1 1 1 11 8  29 o 88.88789 3.625613  79.68192       4.556022  77.25851       9.112044  82.10533       9.112044  87.52471 5.205413  90.25108 5.048164  -2.726364      7.251226 
1 1 1 11 8  30 o 73.93275 5.223965  56.12632       5.412295  64.65674       10.82459  47.59590       10.82459  79.70180 6.790682  68.16371 7.940143  11.53809       10.44793 
1 1 1 11 8  31 o 187.1305 2.589359  352.4616       6.850189  363.0600       13.70038  341.8633       13.70038  189.9623 3.606078  184.2986 3.716897  5.663651       5.178718 
1 1 1 11 8  32 o 159.7694 3.260641  258.1907       7.367185  260.2102       14.73437  256.1712       14.73437  160.4014 4.592967  159.1374 4.629448  1.264008       6.521283 
1 1 1 11 8  33 f 50.45815 12.16358  28.82249       12.14939  28.82249       12.14939  ?              ?         50.45815 12.16358  ?        ?         ?              ?        
1 1 1 11 8  34 o 50.15479 12.60083  29.14562       12.63408  29.14562       12.63408  ?              ?         50.15479 12.60083  ?        ?         ?              ?        
1 1 1 11 8  35 o 24.17549 11.56146  -16.31767      15.70374  -16.31767      15.70374  ?              ?         24.17549 11.56146  ?        ?         ?              ?        
1 1 1 11 8  36 o 91.60537 10.82890  93.83466       19.83970  93.83466       19.83970  ?              ?         91.60537 10.82890  ?        ?         ?              ?        
1 1 1 11 8  37 o 29.07041 13.61706  -8.627361      19.83970  -8.627361      19.83970  ?              ?         29.07041 13.61706  ?        ?         ?              ?        
1 1 1 11 9  0  o 578.7928 5.712342  3352.360       66.11079  3352.360       66.11079  3352.360       66.11079  578.7928 5.712342  578.7928 5.712342  0.000000       0.000000 
1 1 1 11 9  1  o 625.3700 3.091408  3913.187       27.33613  3994.985       54.67226  3831.389       54.67226  631.9100 4.325953  618.8300 4.417390  13.07996       6.182815 
1 1 1 11 9  2  o 92.60057 1.112430  86.49980       1.437894  70.50525       2.875787  102.4943       2.875787  83.96426 1.712507  101.2369 1.420326  -17.27262      2.224861 
1 1 1 11 9  3  o 281.3098 1.567850  791.5524       6.236257  773.9745       12.47251  809.1302       12.47251  278.1855 2.241762  284.4341 2.192514  -6.248566      3.135700 
1 1 1 11 9  4  o 226.2385 1.328611  512.0355       4.249056  494.7000       8.498112  529.3710       8.498112  222.4073 1.910484  230.0697 1.846856  -7.662476      2.657222 
1 1 1 11 9  5  o 326.4582 1.750032  1066.077       8.078053  1089.956       16.15611  1042.198       16.15611  330.1154 2.447039  322.8009 2.502488  7.314484       3.500063 
1 1 1 11 9  6  f 113.5900 1.086624  129.0711       1.744860  133.2879       3.489719  124.8544       3.489719  115.4461 1.511406  111.7339 1.561621  3.712250       2.173249 
1 1 1 11 9  7  o 402.2534 2.095941  1618.583       11.92321  1615.514       23.84641  1621.653       23.84641  401.8718 2.966918  402.6349 2.961295  -0.7631226     4.191881 
1 1 1 11 9  8  o 361.8380 1.961197  1309.889       10.03294  1345.739       20.06589  1274.038       20.06589  366.7920 2.735322  356.8841 2.811260  9.907837       3.922394 
1 1 1 11 9  9  o 407.1768 2.138201  1658.634       12.31095  1689.089       24.62191  1628.180       24.62191  410.9165 2.995974  403.4372 3.051517  7.479370       4.276402 
1 1 1 11 9  10 o 220.3588 1.524420  485.7172       4.749896  495.4755       9.499791  475.9589       9.499791  222.5729 2.134085  218.1446 2.177407  4.428345       3.048839 
1 1 1 11 9  11 o 42.80702 2.224693  18.38565       1.340957  20.35670       2.681914  16.41460       2.681914  45.10926 2.972687  40.50477 3.310615  4.604492       4.449386 
1 1 1 11 9  12 o 362.4027 2.279168  1314.138       11.68086  1323.153       23.36173  1305.123       23.36173  363.6465 3.212149  361.1589 3.234273  2.487549       4.558335 
1 1 1 11 9  13 o 60.12457 1.520919  36.17352       1.292489  34.76794       2.584977  37.57911       2.584977  58.95567 2.192306  61.29346 2.108689  -2.337788      3.041837 
1 1 1 11 9  14 o 341.9190 2.363491  1170.397       11.42237  1214.907       22.84473  1125.887       22.84473  348.4279 3.278259  335.4102 3.405492  13.01773       4.726982 
1 1 1 11 9  15 o 212.4247 2.009057  451.9994       6.026228  480.8703       12.05246  423.1284       12.05246  219.2203 2.748937  205.6291 2.930629  13.59116       4.018114 
1 1 1 11 9  16 f 450.0439 3.246668  2029.514       20.66366  2025.976       41.32732  2033.052       41.32732  449.6508 4.595490  450.4370 4.587470  -0.7861938     6.493336 
1 1 1 11 9  17 o 75.92902 3.176309  57.79040       3.408938  55.64163       6.817877  59.93916       6.817877  74.51403 4.574895  77.34399 4.407503  -2.829964      6.352617 
1 1 1 11 9  18 o 262.3335 2.261098  689.2195       8.385019  666.0839       16.77004  712.3551       16.77004  257.9239 3.250967  266.7430 3.143482  -8.819153      4.522197 
1 1 1 11 9  19 o 352.8429 2.805070  1247.639       13.99119  1205.633       27.98238  1289.645       27.98238  346.8904 4.033317  358.7954 3.899490  -11.90500      5.610140 
1 1 1 11 9  20 o 34.57401 6.746409  11.45468       3.925934  1.777172       7.851868  21.13219       7.851868  24.22574 10.00128  44.92227 9.057075  -20.69653      13.49282 
1 1 1 11 9  21 o 222.7099 2.282693  496.8002       7.189467  493.9568       14.37893  499.6438       14.37893  222.0715 3.237456  223.3483 3.218949  -1.276779      4.565387 
1 1 1 11 9  22 f 192.9060 2.055231  372.6245       5.606169  365.7743       11.21234  379.4747       11.21234  191.1304 2.933164  194.6815 2.879662  -3.551056      4.110463 
1 1 1 11 9  23 f 114.1396 3.121397  130.9453       5.024549  119.7491       10.04910  142.1414       10.04910  109.2350 4.599761  119.0442 4.220742  -9.809189      6.242793 
1 1 1 11 9  24 o 114.7487 3.703300  132.8194       5.977760  148.5069       11.95552  117.1318       11.95552  121.5843 4.916556  107.9130 5.539423  13.67125       7.406601 
1 1 1 11 9  25 o 62.24596 4.733227  39.38859       4.119807  46.10952       8.239614  32.66764       8.239614  67.64466 6.090366  56.84727 7.247151  10.79739       9.466455 
1 1 1 11 9  26 o 33.32715 6.358928  9.677508       3.861310  22.03693       7.722619  -2.681914      7.722619  45.84042 8.737262  20.81387 9.241433  25.02655       12.71786 
1 1 1 11 9  27 o 130.3145 2.943190  171.8202       5.363828  142.5292       10.72766  201.1112       10.72766  119.0760 4.504543  141.5531 3.789268  -22.47718      5.886380 
1 1 1 11 9  28 o 95.48859 3.308130  92.08981       4.442930  81.07134       8.885859  103.1083       8.885859  89.71907 4.952045  101.2581 4.387727  -11.53904      6.616261 
1 1 1 11 9  29 o 97.96060 3.851051  97.17898       5.315359  106.7272       10.63072  87.63073       10.63072  102.8341 5.168868  93.08708 5.710094  9.747032       7.702101 
1 1 1 11 9  30 o 85.58527 4.485038  74.99666       5.363828  88.08310       10.72766  61.91020       10.72766  93.23055 5.753294  77.94000 6.881996  15.29054       8.970077 
1 1 1 11 9  31 o 88.90091 4.536920  80.68359       5.703105  79.03568       11.40621  82.33152       11.40621  87.97408 6.482712  89.82774 6.348937  -1.853661      9.073839 
1 1 1 11 9  32 f 28.21159 11.32965  5.008393       9.758288  5.008393       9.758288  ?              ?         28.21159 11.32965  ?        ?         ?              ?        
1 1 1 11 9  33 o 55.53032 11.60717  34.63869       12.47251  34.63869       12.47251  ?              ?         55.53032 11.60717  ?        ?         ?              ?        
1 1 1 11 9  34 o 78.19928 8.987176  65.20604       14.05581  65.20604       14.05581  ?              ?         78.19928 8.987176  ?        ?         ?              ?        
1 1 1 11 9  35 o 48.02856 14.25505  28.24088       14.66974  28.24088       14.66974  ?              ?         48.02856 14.25505  ?        ?         ?              ?        
1 1 1 11 9  36 o 41.02419 15.82202  19.41964       18.41796  19.41964       18.41796  ?              ?         41.02419 15.82202  ?        ?         ?              ?        
1 1 1 11 9  37 o 31.12922 14.17253  -1.033991      19.48426  -1.033991      19.48426  ?              ?         31.12922 14.17253  ?        ?         ?              ?        
1 1 1 11 10 0  o 267.1679 3.048666  714.1646       16.28536  714.1646       16.28536  714.1646       16.28536  267.1679 3.048666  267.1679 3.048666  0.000000       0.000000 
1 1 1 11 10 1  o 327.1519 1.735543  1070.487       8.029586  1077.289       16.05917  1063.686       16.05917  328.1914 2.446617  326.1123 2.462214  2.079071       3.471086 
1 1 1 11 10 2  o 37.16764 2.398381  14.42740       1.179396  20.22745       2.358792  8.627361       2.358792  44.97018 2.622617  29.36510 4.016318  15.60508       4.796762 
1 1 1 11 10 3  o 169.3496 1.160693  286.8840       2.778851  295.6245       5.557701  278.1435       5.557701  171.9302 1.616267  166.7690 1.666288  5.161194       2.321386 
1 1 1 11 10 4  o 270.5750 1.503758  732.4372       5.751574  757.6891       11.50315  707.1851       11.50315  275.2413 2.089648  265.9086 2.162989  9.332733       3.007516 
1 1 1 11 10 5  o 316.0578 1.688033  999.1421       7.544902  1006.526       15.08980  991.7588       15.08980  317.2258 2.378401  314.8897 2.396046  2.336090       3.376067 
1 1 1 11 10 6  o 454.7466 2.335423  2069.726       15.00902  2158.100       30.01805  1981.353       30.01805  464.4634 3.231476  445.0298 3.372589  19.43362       4.670845 
1 1 1 11 10 7  o 177.6362 1.204183  315.8519       3.021192  334.3668       6.042384  297.3370       6.042384  182.8477 1.652300  172.4247 1.752180  10.42296       2.408367 
1 1 1 11 10 8  o 441.4304 2.304231  1949.913       14.37893  1885.773       28.75787  2014.053       28.75787  434.1654 3.311856  448.6954 3.204610  -14.52997      4.608461 
1 1 1 11 10 9  o 321.7184 1.914672  1035.590       8.708141  1003.165       17.41628  1068.016       17.41628  316.6791 2.749832  326.7578 2.665014  -10.07877      3.829344 
1 1 1 11 10 10 o 414.9029 2.500151  1722.483       14.66974  1732.129       29.33949  1712.838       29.33949  416.0652 3.525829  413.7405 3.545640  2.324738       5.000303 
1 1 1 11 10 11 o 155.8659 1.425374  243.3917       3.134285  223.8267       6.268569  262.9568       6.268569  149.5897 2.095254  162.1422 1.933047  -12.55247      2.850748 
1 1 1 11 10 12 f 104.4068 1.467871  109.1183       2.164918  103.1406       4.329836  115.0961       4.329836  101.5440 2.132000  107.2695 2.018205  -5.725441      2.935741 
1 1 1 11 10 13 o 346.2657 2.236902  1199.817       10.95384  1206.570       21.90768  1193.064       21.90768  347.2409 3.154536  345.2906 3.172354  1.950287       4.473805 
1 1 1 11 10 14 o 241.8193 2.034330  585.7073       6.947125  549.5662       13.89425  621.8485       13.89425  234.3465 2.964467  249.2921 2.786742  -14.94556      4.068660 
1 1 1 11 10 15 o 244.5579 2.224669  598.8423       7.690307  620.7499       15.38061  576.9346       15.38061  249.0369 3.088018  240.0789 3.203242  8.958069       4.449339 
1 1 1 11 10 16 o 102.0599 2.384431  104.2877       3.441251  105.8871       6.882501  102.6882       6.882501  102.8434 3.346106  101.2763 3.397885  1.567177       4.768862 
1 1 1 11 10 17 o 33.76686 6.291907  11.68086       3.279690  5.299203       6.559380  18.06253       6.559380  25.89437 9.573048  41.63935 8.167565  -15.74498      12.58381 
1 1 1 11 10 18 o 273.5652 2.393474  749.4979       9.257448  729.7713       18.51490  769.2246       18.51490  269.9597 3.429196  277.1707 3.339981  -7.210938      4.786947 
1 1 1 11 10 19 o 104.2617 2.224547  108.8599       3.279690  110.7340       6.559380  106.9857       6.559380  105.1604 3.118750  103.3629 3.172986  1.797501       4.449094 
1 1 1 11 10 20 o 66.80159 3.269864  44.80089       3.085816  42.42594       6.171633  47.17583       6.171633  65.02398 4.745659  68.57921 4.499639  -3.555229      6.539728 
1 1 1 11 10 21 o 34.34348 7.792889  11.32543       4.459085  6.430130       8.918171  16.22073       8.918171  29.36438 11.09686  39.32257 10.94423  -9.958183      15.58578 
1 1 1 11 10 22 o 66.28917 5.063767  44.84935       4.652959  34.70332       9.305918  54.99538       9.305918  58.63631 7.935285  73.94203 6.292711  -15.30572      10.12753 
1 1 1 11 10 23 o 150.5946 2.299627  227.3003       4.895300  235.2975       9.790600  219.3030       9.790600  153.2498 3.194326  147.9394 3.308990  5.310471       4.599254 
1 1 1 11 10 24 o 125.8133 2.914769  158.8307       5.186110  159.6223       10.37222  158.0390       10.37222  126.1279 4.111785  125.4987 4.132401  0.6292191      5.829538 
1 1 1 11 10 25 o 157.0145 3.118649  247.7539       6.914814  263.2153       13.82963  232.2925       13.82963  161.9380 4.270038  152.0909 4.546501  9.847107       6.237298 
1 1 1 11 10 26 o 67.33520 7.358215  47.30508       6.785565  53.96140       13.57113  40.64877       13.57113  72.73589 9.329048  61.93451 11.38166  10.80138       14.71643 
1 1 1 11 10 27 o 89.42178 5.046002  81.32984       6.349350  72.08855       12.69870  90.57113       12.69870  84.25453 7.535915  94.58903 6.712565  -10.33450      10.09200 
1 1 1 11 10 28 o 27.03481 7.273359  0.9532109      4.588334  -10.53378      9.176668  12.44020       9.176668  19.04553 9.009976  35.02409 11.42048  -15.97856      14.54672 
1 1 1 11 10 29 o 81.73647 4.824158  69.26123       5.412295  50.43937       10.82459  88.08310       10.82459  70.22272 7.707329  93.25022 5.804057  -23.02750      9.648315 
1 1 1 11 10 30 o 104.2025 4.200797  110.3301       6.187789  106.6303       12.37558  114.0298       12.37558  102.4272 6.041158  105.9777 5.838764  -3.550529      8.401593 
1 1 1 11 10 31 o 81.35801 5.143765  68.29186       5.880823  59.68066       11.76165  76.90307       11.76165  76.06584 7.731228  86.65018 6.786856  -10.58434      10.28753 
1 1 1 11 10 32 o 106.1410 4.858217  116.3724       7.254092  103.0113       14.50818  129.7335       14.50818  99.84699 7.265209  112.4351 6.451807  -12.58806      9.716434 
1 1 1 11 10 33 o 196.2089 3.042885  390.8000       8.417332  355.8221       16.83466  425.7780       16.83466  187.2955 4.494146  205.1224 4.103566  -17.82690      6.085771 
1 1 1 11 10 34 o 45.54020 13.18632  24.58959       12.69870  24.58959       12.69870  ?              ?         45.54020 13.18632  ?        ?         ?              ?        
1 1 1 11 10 35 o 26.13974 11.99306  -5.880823      14.34662  -5.880823      14.34662  ?              ?         26.13974 11.99306  ?        ?         ?              ?        
1 1 1 11 10 36 o 65.28332 13.90148  53.05666       17.61016  53.05666       17.61016  ?              ?         65.28332 13.90148  ?        ?         ?              ?        
1 1 1 11 11 0  o 579.8937 5.746094  3365.770       66.62779  3365.770       66.62779  3365.770       66.62779  579.8937 5.746094  579.8937 5.746094  0.000000       0.000000 
1 1 1 11 11 1  o 322.7932 1.698926  1042.230       7.754931  1026.785       15.50986  1057.676       15.50986  320.4007 2.420385  325.1856 2.384771  -4.784851      3.397852 
1 1 1 11 11 2  o 197.2774 1.274801  389.3945       3.554343  405.3890       7.108687  373.4000       7.108687  201.3312 1.765421  193.2235 1.839498  8.107666       2.549601 
1 1 1 11 11 3  o 585.3489 2.906060  3428.504       24.05644  3442.963       48.11288  3414.044       48.11288  586.5840 4.101108  584.1138 4.118452  2.470276       5.812119 
1 1 1 11 11 4  o 482.0929 2.443374  2325.316       16.65695  2288.739       33.31390  2361.894       33.31390  478.2992 3.482537  485.8865 3.428156  -7.587280      4.886749 
1 1 1 11 11 5  o 287.1467 1.583445  824.6884       6.430130  827.5804       12.86026  821.7966       12.86026  287.6502 2.235399  286.6431 2.243253  1.007111       3.166890 
1 1 1 11 11 6  o 90.99512 1.271480  82.96161       1.631767  90.02183       3.263534  75.90139       3.263534  94.87457 1.719920  87.11566 1.873104  7.758904       2.542960 
1 1 1 11 11 7  o 59.69057 1.669822  35.70500       1.405581  32.60302       2.811163  38.80697       2.811163  57.09219 2.461950  62.28895 2.256550  -5.196754      3.339643 
1 1 1 11 11 8  o 246.8259 1.557120  609.8769       5.428452  574.4142       10.85690  645.3395       10.85690  239.6421 2.265233  254.0096 2.137105  -14.36749      3.114241 
1 1 1 11 11 9  o 312.9030 1.979089  979.5609       8.756610  961.7407       17.51322  997.3811       17.51322  310.0554 2.824208  315.7505 2.773269  -5.695129      3.958178 
1 1 1 11 11 10 o 172.3036 1.353226  297.0462       3.295846  286.3185       6.591691  307.7738       6.591691  169.1906 1.948008  175.4166 1.878868  -6.226028      2.706451 
1 1 1 11 11 11 o 249.7492 1.783970  623.9973       6.300881  627.5678       12.60176  620.4268       12.60176  250.4640 2.515684  249.0344 2.530126  1.429611       3.567941 
1 1 1 11 11 12 o 365.4086 2.413582  1336.304       12.47251  1331.780       24.94503  1340.828       24.94503  364.7896 3.419098  366.0276 3.407533  -1.238007      4.827164 
1 1 1 11 11 13 o 134.7944 1.510133  181.8855       2.875787  172.3857       5.751574  191.3852       5.751574  131.2706 2.190732  138.3182 2.079110  -7.047607      3.020266 
1 1 1 11 11 14 o 295.9225 2.324263  876.6465       9.725976  891.2032       19.45195  862.0899       19.45195  298.3820 3.259572  293.4630 3.314209  4.919067       4.648526 
1 1 1 11 11 15 o 178.0281 1.921497  317.4837       4.830676  337.2749       9.661352  297.6924       9.661352  183.5865 2.631280  172.4696 2.800885  11.11691       3.842993 
1 1 1 11 11 16 o 201.6274 1.841431  406.8431       5.250735  406.7138       10.50147  406.9723       10.50147  201.5953 2.604591  201.6594 2.603764  -0.6410217E-01 3.682863 
1 1 1 11 11 17 o 533.1794 3.888914  2852.845       29.32333  2839.791       58.64667  2865.900       58.64667  531.9553 5.512368  534.4036 5.487114  -2.448364      7.777829 
1 1 1 11 11 18 f 53.07708 4.630058  28.33781       3.473563  27.27151       6.947125  29.40411       6.947125  52.07260 6.670616  54.08157 6.422822  -2.008972      9.260117 
1 1 1 11 11 19 o 140.9359 2.280405  199.0917       4.539866  188.0248       9.079732  210.1586       9.079732  137.0097 3.313536  144.8622 3.133921  -7.852448      4.560810 
1 1 1 11 11 20 o 31.63213 7.331750  9.370542       3.942090  5.105330       7.884180  13.63575       7.884180  27.08243 10.37515  36.18184 10.36217  -9.099409      14.66350 
1 1 1 11 11 21 o 72.35954 3.722094  53.12128       3.748217  42.29669       7.496434  63.94587       7.496434  64.87981 5.777171  79.83926 4.694704  -14.95946      7.444189 
1 1 1 11 11 22 o 155.0020 2.278301  240.7583       4.992237  233.0357       9.984474  248.4809       9.984474  152.5109 3.273364  157.4932 3.169811  -4.982254      4.556601 
1 1 1 11 11 23 o 220.2531 2.348642  486.7189       7.302560  520.2590       14.60512  453.1788       14.60512  227.8671 3.204746  212.6391 3.434251  15.22797       4.697284 
1 1 1 11 11 24 o 111.4441 3.948302  125.0321       6.220101  129.2165       12.44020  120.8477       12.44020  113.3214 5.488901  109.5667 5.677000  3.754738       7.896605 
1 1 1 11 11 25 o 94.12330 4.096584  89.32712       5.444608  94.99790       10.88922  83.65632       10.88922  97.13573 5.605155  91.11087 5.975805  6.024857       8.193169 
1 1 1 11 11 26 o 114.8172 4.618300  133.3040       7.496434  137.2946       14.99287  129.3135       14.99287  116.5549 6.431674  113.0794 6.629355  3.475563       9.236600 
1 1 1 11 11 27 o 49.54471 8.369548  26.59295       5.832355  31.92447       11.66471  21.26144       11.66471  54.63601 11.06126  44.45340 12.56367  10.18261       16.73910 
1 1 1 11 11 28 o 36.61456 8.625470  13.53882       5.234579  14.02350       10.46916  13.05413       10.46916  37.07217 12.19825  36.15694 12.19826  0.9152222      17.25094 
1 1 1 11 11 29 o 104.8694 4.379562  111.6548       6.494755  113.1897       12.98951  110.1200       12.98951  105.6012 6.150267  104.1376 6.236703  1.463562       8.759124 
1 1 1 11 11 30 o 105.5821 4.902771  114.9022       7.237936  95.51491       14.47587  134.2896       14.47587  96.40096 7.508158  114.7633 6.306840  -18.36231      9.805543 
1 1 1 11 11 31 o 30.72225 12.71227  4.620646       12.73101  4.620646       12.73101  ?              ?         30.72225 12.71227  ?        ?         ?              ?        
1 1 1 11 11 32 o 91.00819 9.231231  87.40454       16.80235  87.40454       16.80235  ?              ?         91.00819 9.231231  ?        ?         ?              ?        
1 1 1 11 11 33 o 79.38579 10.33850  68.27570       16.41460  68.27570       16.41460  ?              ?         79.38579 10.33850  ?        ?         ?              ?        
1 1 1 11 11 34 o 54.69149 11.13920  34.05708       11.76165  34.05708       11.76165  ?              ?         54.69149 11.13920  ?        ?         ?              ?        
1 1 1 11 11 35 o 86.68005 8.145148  80.16660       14.12044  80.16660       14.12044  ?              ?         86.68005 8.145148  ?        ?         ?              ?        
1 1 1 11 11 36 o 56.68620 13.72236  40.51952       15.41293  40.51952       15.41293  ?              ?         56.68620 13.72236  ?        ?         ?              ?        
1 1 1 11 11 37 o 34.59927 14.70195  10.85690       17.77172  10.85690       17.77172  ?              ?         34.59927 14.70195  ?        ?         ?              ?        
1 1 1 11 12 0  o 302.8353 3.393984  917.6346       20.55057  917.6346       20.55057  917.6346       20.55057  302.8353 3.393984  302.8353 3.393984  0.000000       0.000000 
1 1 1 11 12 1  o 141.1559 1.101362  199.3502       2.197231  207.4444       4.394461  191.2560       4.394461  144.0231 1.525610  138.2888 1.588871  5.734238       2.202725 
1 1 1 11 12 2  o 243.6299 1.378657  593.6561       4.749896  599.8763       9.499791  587.4361       9.499791  244.9064 1.939474  242.3533 1.959905  2.553101       2.757315 
1 1 1 11 12 3  o 412.1132 2.101866  1699.283       12.24633  1747.380       24.49266  1651.187       24.49266  417.9486 2.930104  406.2779 3.014274  11.67072       4.203732 
1 1 1 11 12 4  o 352.2772 2.023657  1241.419       10.08141  1229.480       20.16282  1253.358       20.16282  350.5826 2.875616  353.9718 2.848083  -3.389191      4.047313 
1 1 1 11 12 5  o 115.8488 1.173486  134.2249       1.922577  133.9341       3.845154  134.5157       3.845154  115.7233 1.661357  115.9743 1.657761  -0.2510147     2.346972 
1 1 1 11 12 6  o 144.5969 1.161667  209.1408       2.374948  214.3592       4.749896  203.9224       4.749896  146.4014 1.622217  142.7924 1.663217  3.608948       2.323334 
1 1 1 11 12 7  o 96.65582 1.320639  93.85083       1.793328  81.45909       3.586656  106.2426       3.586656  90.24557 1.987164  103.0661 1.739979  -12.82048      2.641278 
1 1 1 11 12 8  o 371.1821 2.733472  1379.085       14.34662  1351.168       28.69325  1407.003       28.69325  367.4214 3.904678  374.9427 3.826351  -7.521301      5.466944 
1 1 1 11 12 9  o 194.4469 1.451200  378.1983       3.990559  375.3063       7.981117  381.0903       7.981117  193.7033 2.060140  195.1906 2.044442  -1.487274      2.902399 
1 1 1 11 12 10 o 150.3395 1.200710  226.0724       2.552665  229.2552       5.105330  222.8896       5.105330  151.3980 1.686063  149.2809 1.709974  2.117035       2.401420 
1 1 1 11 12 11 o 305.6359 1.989083  934.8407       8.595049  909.0718       17.19010  960.6098       17.19010  301.4203 2.851516  309.8516 2.773925  -8.431274      3.978166 
1 1 1 11 12 12 o 68.85690 1.714937  47.54742       1.664079  52.15191       3.328158  42.94293       3.328158  72.20042 2.304805  65.51338 2.540060  6.687042       3.429873 
1 1 1 11 12 13 o 134.8164 1.349174  181.9824       2.568821  192.9362       5.137642  171.0285       5.137642  138.8789 1.849684  130.7539 1.964623  8.125000       2.698347 
1 1 1 11 12 14 o 192.5113 1.688615  371.2996       4.588334  344.5775       9.176668  398.0219       9.176668  185.5709 2.472551  199.4517 2.300474  -13.88084      3.377231 
1 1 1 11 12 15 o 142.8122 1.888770  204.1809       3.812841  196.8460       7.625682  211.5157       7.625682  140.2442 2.718715  145.3802 2.622668  -5.136032      3.777539 
1 1 1 11 12 16 o 107.4815 2.315041  115.9524       3.505875  104.4654       7.011751  127.4394       7.011751  102.1378 3.432495  112.8252 3.107351  -10.68741      4.630082 
1 1 1 11 12 17 f 101.7793 2.571303  103.7868       3.699748  106.9857       7.399497  100.5879       7.399497  103.3508 3.579798  100.2078 3.692078  3.142998       5.142605 
1 1 1 11 12 18 o 140.5276 2.195313  197.7831       4.362149  193.6148       8.724298  201.9513       8.724298  139.0445 3.137232  142.0107 3.071704  -2.966156      4.390625 
1 1 1 11 12 19 o 154.6102 2.242071  239.6435       4.895300  224.8607       9.790600  254.4264       9.790600  149.8295 3.267248  159.3908 3.071256  -9.561371      4.484141 
1 1 1 11 12 20 o 94.36112 3.248646  89.39174       4.329836  94.51323       8.659673  84.27025       8.659673  97.07489 4.460306  91.64735 4.724453  5.427536       6.497291 
1 1 1 11 12 21 f 183.8049 2.436603  338.5189       6.333194  343.4142       12.66639  333.6236       12.66639  185.1366 3.420822  182.4733 3.470752  2.663330       4.873207 
1 1 1 11 12 22 o 256.9844 2.605785  662.2227       9.467479  680.5922       18.93496  643.8531       18.93496  260.5585 3.633533  253.4104 3.736026  7.148102       5.211569 
1 1 1 11 12 23 o 211.9877 2.274389  451.0785       6.801721  414.6303       13.60344  487.5267       13.60344  203.3909 3.344161  220.5845 3.083499  -17.19353      4.548778 
1 1 1 11 12 24 o 159.8965 2.575925  256.6236       5.816198  272.7474       11.63240  240.4998       11.63240  164.9384 3.526285  154.8545 3.755911  10.08389       5.151850 
1 1 1 11 12 25 o 112.6164 3.847999  127.7786       6.123165  133.8695       12.24633  121.6878       12.24633  115.3207 5.309685  109.9122 5.570961  5.408493       7.695997 
1 1 1 11 12 26 o 166.4527 2.856868  278.4182       6.720941  289.6143       13.44188  267.2220       13.44188  169.8159 3.957781  163.0896 4.121012  6.726349       5.713735 
1 1 1 11 12 27 o 54.41122 10.07757  32.61918       7.932648  38.87159       15.86530  26.36677       15.86530  59.56614 13.60949  49.25630 14.86644  10.30984       20.15513 
1 1 1 11 12 28 o 120.3182 4.415141  146.9398       7.512590  146.5359       15.02518  147.3437       15.02518  120.1504 6.252656  120.4861 6.235235  -0.3356934     8.830281 
1 1 1 11 12 29 o 81.61559 5.613698  70.35985       6.187789  47.07890       12.37558  93.64079       12.37558  67.35302 9.187099  95.87815 6.453805  -28.52513      11.22740 
1 1 1 11 12 30 o 91.50079 5.482559  86.61289       7.060219  77.09695       14.12044  96.12883       14.12044  86.30087 8.180937  96.70072 7.301103  -10.39986      10.96512 
1 1 1 11 12 31 o 121.6916 4.562996  152.3682       7.819556  136.6160       15.63911  168.1204       15.63911  115.2194 6.786665  128.1638 6.101222  -12.94437      9.125992 
1 1 1 11 12 32 o 78.42043 8.508589  64.62443       13.34494  64.62443       13.34494  ?              ?         78.42043 8.508589  ?        ?         ?              ?        
1 1 1 11 12 33 o 97.14788 9.978256  102.3328       19.38733  102.3328       19.38733  ?              ?         97.14788 9.978256  ?        ?         ?              ?        
1 1 1 11 12 34 o 40.08536 16.20016  16.18842       20.13051  16.18842       20.13051  ?              ?         40.08536 16.20016  ?        ?         ?              ?        
1 1 1 11 12 35 o 81.85799 13.00652  79.10030       21.29375  79.10030       21.29375  ?              ?         81.85799 13.00652  ?        ?         ?              ?        
1 1 1 11 13 0  o 24.66428 8.140239  7.787243       3.554343  7.787243       3.554343  7.787243       3.554343  24.66428 8.140239  24.66428 8.140239  0.000000       0.000000 
1 1 1 11 13 1  o 170.4436 1.214095  290.6968       2.924255  303.8318       5.848510  277.5619       5.848510  174.2967 1.677745  166.5904 1.755356  7.706314       2.428190 
1 1 1 11 13 2  o 372.3484 2.144649  1387.034       11.29312  1396.082       22.58624  1377.987       22.58624  373.5634 3.023080  371.1335 3.042872  2.429871       4.289299 
1 1 1 11 13 3  o 204.4663 1.371449  419.8003       3.942090  472.5015       7.884180  367.0991       7.884180  217.3538 1.813674  191.5788 2.057686  25.77501       2.742898 
1 1 1 11 13 4  o 138.2348 1.165662  191.1590       2.278011  196.9429       4.556022  185.3752       4.556022  140.3269 1.623361  136.1428 1.673252  4.184097       2.331324 
1 1 1 11 13 5  o 105.9818 1.216079  112.8827       1.809484  97.25977       3.618968  128.5057       3.618968  98.61118 1.834968  113.3524 1.596336  -14.74118      2.432159 
1 1 1 11 13 6  o 123.7201 1.209657  153.0953       2.116450  151.9320       4.232900  154.2585       4.232900  123.2500 1.717201  124.1902 1.704200  -0.9402161     2.419313 
1 1 1 11 13 7  o 81.32870 1.402932  66.54700       1.599455  76.67688       3.198909  56.41713       3.198909  87.55644 1.826770  75.10097 2.129739  12.45547       2.805865 
1 1 1 11 13 8  o 387.3688 2.383042  1501.678       13.05413  1483.745       26.10827  1519.611       26.10827  385.0541 3.390208  389.6836 3.349932  -4.629517      4.766084 
1 1 1 11 13 9  o 191.1711 1.428593  365.6289       3.861310  356.0806       7.722619  375.1771       7.722619  188.6738 2.046554  193.6684 1.993774  -4.994598      2.857187 
1 1 1 11 13 10 o 188.7177 1.422696  356.2745       3.796685  361.5091       7.593370  351.0399       7.593370  190.1046 1.997156  187.3308 2.026727  2.773758       2.845392 
1 1 1 11 13 11 o 121.0671 1.378526  146.6813       2.358792  140.7520       4.717583  152.6106       4.717583  118.6183 1.988556  123.5158 1.909708  -4.897507      2.757053 
1 1 1 11 13 12 f 259.6068 1.887862  674.4367       6.930970  678.9766       13.86194  669.8968       13.86194  260.4812 2.660833  258.7325 2.678817  1.748718       3.775724 
1 1 1 11 13 13 o 260.1567 1.802940  677.8941       6.624004  636.4537       13.24801  719.3345       13.24801  252.1922 2.626570  268.1212 2.470526  -15.92902      3.605879 
1 1 1 11 13 14 o 96.65230 2.400841  93.57616       3.279690  89.86027       6.559380  97.29208       6.559380  94.73000 3.462145  98.57459 3.327115  -3.844597      4.801681 
1 1 1 11 13 15 o 157.3220 1.910090  247.7377       4.249056  252.7138       8.498112  242.7616       8.498112  158.9035 2.673985  155.7405 2.728292  3.162994       3.820179 
1 1 1 11 13 16 o 223.2810 2.073852  499.3529       6.543223  476.1528       13.08645  522.5531       13.08645  218.0857 3.000299  228.4763 2.863852  -10.39056      4.147703 
1 1 1 11 13 17 o 127.1500 2.050006  161.9488       3.683592  154.8401       7.367185  169.0575       7.367185  124.3546 2.962169  129.9454 2.834724  -5.590797      4.100013 
1 1 1 11 13 18 o 192.3790 2.061053  370.6373       5.606169  379.6039       11.21234  361.6706       11.21234  194.7095 2.879248  190.0486 2.949862  4.660904       4.122106 
1 1 1 11 13 19 o 93.88357 3.245641  89.68255       4.216744  110.8632       8.433488  68.50189       8.433488  105.1638 4.009690  82.60329 5.104814  22.56056       6.491282 
1 1 1 11 13 20 o 94.96606 2.966061  92.28368       3.861310  66.33698       7.722619  118.2304       7.722619  81.30503 4.749165  108.6271 3.554646  -27.32207      5.932122 
1 1 1 11 13 21 o 185.2651 2.421518  344.3835       6.333194  368.0361       12.66639  320.7310       12.66639  191.6486 3.304588  178.8817 3.540437  12.76688       4.843036 
1 1 1 11 13 22 o 123.7415 3.037593  153.6930       5.315359  155.6802       10.63072  151.7058       10.63072  124.5445 4.267839  122.9386 4.323589  1.605919       6.075185 
1 1 1 11 13 23 o 139.7236 2.666507  195.8443       5.266891  189.4788       10.53378  202.2098       10.53378  137.4457 3.831979  142.0015 3.709039  -4.555786      5.333014 
1 1 1 11 13 24 o 63.06826 6.840654  41.60197       5.848510  50.18087       11.69702  33.02308       11.69702  70.29323 8.320163  55.84329 10.86062  14.44994       13.68131 
1 1 1 11 13 25 o 81.43758 6.661802  72.23396       6.801721  40.06715       13.60344  104.4008       13.60344  61.30782 11.51833  101.5673 6.696760  -40.25952      13.32360 
1 1 1 11 13 26 o 163.6288 2.741033  269.2254       6.333194  286.3508       12.66639  252.0999       12.66639  168.8619 3.750517  158.3958 3.998334  10.46605       5.482067 
1 1 1 11 13 27 o 67.70351 10.45201  47.62820       14.15275  47.62820       14.15275  ?              ?         67.70351 10.45201  ?        ?         ?              ?        
1 1 1 11 13 28 o 75.57025 9.983958  59.42216       15.08980  59.42216       15.08980  ?              ?         75.57025 9.983958  ?        ?         ?              ?        
1 1 1 11 13 29 o 54.39761 11.22363  32.44146       11.79396  32.44146       11.79396  ?              ?         54.39761 11.22363  ?        ?         ?              ?        
1 1 1 11 13 30 o 49.92223 14.10343  28.69325       14.70206  28.69325       14.70206  ?              ?         49.92223 14.10343  ?        ?         ?              ?        
1 1 1 11 13 31 o 152.0748 3.720776  235.5237       7.997272  226.2178       15.99454  244.8297       15.99454  149.0151 5.366754  155.1344 5.155060  -6.119308      7.441552 
1 1 1 11 13 32 o 116.7814 8.217682  143.5309       19.19345  143.5309       19.19345  ?              ?         116.7814 8.217682  ?        ?         ?              ?        
1 1 1 11 13 33 f 39.60027 15.13253  16.67310       16.73773  16.67310       16.73773  ?              ?         39.60027 15.13253  ?        ?         ?              ?        
1 1 1 11 13 34 o 67.07241 16.78810  59.51910       22.48930  59.51910       22.48930  ?              ?         67.07241 16.78810  ?        ?         ?              ?        
1 1 1 11 14 0  o 364.3962 4.146681  1329.034       30.21192  1329.034       30.21192  1329.034       30.21192  364.3962 4.146681  364.3962 4.146681  0.000000       0.000000 
1 1 1 11 14 1  o 146.1275 1.167919  213.9392       2.407260  231.7755       4.814519  196.1028       4.814519  152.2305 1.581326  140.0245 1.719171  12.20602       2.335838 
1 1 1 11 14 2  o 196.0312 1.320427  385.0161       3.651280  353.3018       7.302560  416.7306       7.302560  187.9421 1.942769  204.1203 1.788788  -16.17825      2.640855 
1 1 1 11 14 3  o 137.7727 1.171616  190.1089       2.278011  204.2778       4.556022  175.9400       4.556022  142.9148 1.593964  132.6306 1.717561  10.28426       2.343233 
1 1 1 11 14 4  o 181.6497 1.337302  330.6993       3.425095  301.1498       6.850189  360.2489       6.850189  173.5160 1.973936  189.7833 1.804740  -16.26733      2.674604 
1 1 1 11 14 5  o 288.4731 1.742561  832.5081       7.108687  841.5070       14.21737  823.5091       14.21737  290.0329 2.450994  286.9134 2.477642  3.119507       3.485123 
1 1 1 11 14 6  o 119.8116 1.258856  143.5955       2.132606  140.4289       4.265213  146.7621       4.265213  118.4901 1.799818  121.1331 1.760548  -2.642990      2.517712 
1 1 1 11 14 7  o 102.9894 1.450910  106.5334       2.100294  120.1045       4.200588  92.96224       4.200588  109.5780 1.916711  96.40079 2.178710  13.17721       2.901820 
1 1 1 11 14 8  o 104.4331 1.425992  109.2961       2.100294  118.6181       4.200588  99.97398       4.200588  108.8963 1.928710  99.96992 2.100926  8.926369       2.851984 
1 1 1 11 14 9  o 158.3387 1.404548  251.3729       3.134285  227.3164       6.268569  275.4293       6.268569  150.7422 2.079236  165.9352 1.888861  -15.19304      2.809095 
1 1 1 11 14 10 f 91.84784 1.590816  85.23962       2.035670  102.0743       4.071339  68.40495       4.071339  101.0123 2.015270  82.68341 2.462005  18.32887       3.181632 
1 1 1 11 14 11 o 43.02745 4.195185  18.57952       2.552665  18.77340       5.105330  18.38565       5.105330  43.25274 5.901742  42.80216 5.963869  0.4505768      8.390369 
1 1 1 11 14 12 o 127.3732 1.363517  162.3204       2.455728  158.8792       4.911457  165.7617       4.911457  126.0223 1.948645  128.7240 1.907746  -2.701706      2.727034 
1 1 1 11 14 13 o 199.8652 1.704130  400.7522       4.798364  441.0940       9.596727  360.4105       9.596727  209.9574 2.285399  189.7729 2.528477  20.18449       3.408261 
1 1 1 11 14 14 o 193.3721 1.911433  374.6601       5.218422  349.6505       10.43684  399.6698       10.43684  186.9054 2.792013  199.8388 2.611315  -12.93343      3.822866 
1 1 1 11 14 15 f 150.3461 2.006958  226.3470       4.265213  218.3336       8.530425  234.3605       8.530425  147.6811 2.888123  153.0111 2.787519  -5.329971      4.013915 
1 1 1 11 14 16 o 135.9463 2.236710  185.1651       4.297524  177.5879       8.595049  192.7424       8.595049  133.1595 3.227352  138.7332 3.097691  -5.573685      4.473420 
1 1 1 11 14 17 o 349.8203 2.687765  1226.507       13.29648  1214.875       26.59295  1238.140       26.59295  348.1577 3.819097  351.4829 3.782965  -3.325256      5.375530 
1 1 1 11 14 18 o 50.48719 4.963486  26.85145       3.279690  36.09274       6.559380  17.61016       6.559380  59.94124 5.471508  41.03315 8.282957  18.90809       9.926972 
1 1 1 11 14 19 o 182.4971 2.172292  333.5428       5.606169  337.5011       11.21234  329.5846       11.21234  183.5816 3.053776  181.4126 3.090287  2.168961       4.344585 
1 1 1 11 14 20 o 61.18012 5.379632  37.83760       4.652959  38.96853       9.305918  36.70667       9.305918  62.10438 7.492159  60.25586 7.722003  1.848518       10.75926 
1 1 1 11 14 21 o 101.6303 2.910854  103.8838       4.168275  93.64079       8.336551  114.1267       8.336551  96.59102 4.315386  106.6697 3.907648  -10.07865      5.821707 
1 1 1 11 14 22 o 96.30470 4.104439  93.73772       5.557701  105.2732       11.11540  82.20227       11.11540  102.2937 5.433080  90.31565 6.153641  11.97809       8.208878 
1 1 1 11 14 23 f 200.7997 2.417970  404.2419       6.866345  406.0352       13.73269  402.4486       13.73269  201.2462 3.411913  200.3531 3.427122  0.8930817      4.835940 
1 1 1 11 14 24 f 72.45825 5.188143  53.23438       5.315359  54.41376       10.63072  52.05498       10.63072  73.27210 7.254275  71.64441 7.419084  1.627693       10.37629 
1 1 1 11 14 25 o 77.40503 5.962427  61.50630       6.462442  71.24844       12.92488  51.76416       12.92488  83.69798 7.721145  71.11207 9.087687  12.58591       11.92485 
1 1 1 11 14 26 o 90.02167 5.046008  82.59001       6.397818  91.05581       12.79564  74.12422       12.79564  94.72376 6.754185  85.31958 7.498652  9.404182       10.09202 
1 1 1 11 14 27 o 61.24791 9.891832  38.93621       12.11708  38.93621       12.11708  ?              ?         61.24791 9.891832  ?        ?         ?              ?        
1 1 1 11 14 28 o 151.6578 3.776710  233.4719       8.078053  213.8422       16.15611  253.1016       16.15611  145.1861 5.563931  158.1295 5.108506  -12.94339      7.553421 
1 1 1 11 14 29 o 147.8162 3.098920  221.4194       6.446287  246.4453       12.89257  196.3936       12.89257  156.2813 4.124796  139.3510 4.625936  16.93036       6.197840 
1 1 1 11 14 30 o 73.24691 9.815387  56.90181       14.37893  56.90181       14.37893  ?              ?         73.24691 9.815387  ?        ?         ?              ?        
1 1 1 11 14 31 o 89.56083 9.218060  85.04575       16.51154  85.04575       16.51154  ?              ?         89.56083 9.218060  ?        ?         ?              ?        
1 1 1 11 14 32 o 41.36491 15.04094  19.35502       16.12379  19.35502       16.12379  ?              ?         41.36491 15.04094  ?        ?         ?              ?        
1 1 1 11 14 33 o 31.37084 14.31241  -4.329836      20.09820  -4.329836      20.09820  ?              ?         31.37084 14.31241  ?        ?         ?              ?        
1 1 1 11 14 34 o 32.05969 14.53786  -1.130928      20.09820  -1.130928      20.09820  ?              ?         32.05969 14.53786  ?        ?         ?              ?        
1 1 1 11 14 35 o 79.55826 13.01696  77.12925       20.71213  77.12925       20.71213  ?              ?         79.55826 13.01696  ?        ?         ?              ?        
1 1 1 11 15 0  o 360.2810 4.135754  1299.274       29.79186  1299.274       29.79186  1299.274       29.79186  360.2810 4.135754  360.2810 4.135754  0.000000       0.000000 
1 1 1 11 15 1  o 157.1865 1.199435  247.1561       2.665757  252.8431       5.331515  241.4692       5.331515  158.9955 1.676625  155.3775 1.715665  3.617966       2.398870 
1 1 1 11 15 2  o 446.6337 2.524777  1996.652       15.94608  2026.170       31.89215  1967.135       31.89215  449.9381 3.544060  443.3293 3.596893  6.608826       5.049555 
1 1 1 11 15 3  o 242.8287 1.548081  589.9241       5.315359  602.6551       10.63072  577.1931       10.63072  245.4501 2.165556  240.2073 2.212822  5.242798       3.096161 
1 1 1 11 15 4  f 115.8030 1.169333  134.5319       1.906421  119.8460       3.812841  149.2178       3.812841  109.4621 1.741627  122.1439 1.560799  -12.68179      2.338666 
1 1 1 11 15 5  o 180.2425 1.267693  324.9639       3.231221  328.5183       6.462442  321.4096       6.462442  181.2285 1.782955  179.2565 1.802569  1.971970       2.535386 
1 1 1 11 15 6  f 379.3048 2.211027  1440.026       11.85858  1468.655       23.71717  1411.398       23.71717  383.0786 3.095600  375.5309 3.157818  7.547668       4.422053 
1 1 1 11 15 7  o 75.33049 1.678980  57.70961       1.744860  72.28242       3.489719  43.13680       3.489719  85.00307 2.052702  65.65791 2.657501  19.34517       3.357960 
1 1 1 11 15 8  f 251.1135 1.692368  630.9283       6.010072  630.3466       12.02014  631.5099       12.02014  250.9977 2.394473  251.2293 2.392265  -0.2315979     3.384735 
1 1 1 11 15 9  o 168.7687 1.354824  285.0745       3.231221  297.7571       6.462442  272.3920       6.462442  172.5261 1.872889  165.0113 1.958182  7.514755       2.709647 
1 1 1 11 15 10 o 195.0304 1.476128  380.5409       4.071339  382.4796       8.142678  378.6022       8.142678  195.5275 2.082234  194.5334 2.092874  0.9940491      2.952257 
1 1 1 11 15 11 o 144.0389 1.443859  207.6060       2.940411  213.0344       5.880823  202.1775       5.880823  145.9233 2.015039  142.1546 2.068461  3.768738       2.887717 
1 1 1 11 15 12 o 234.8538 1.829023  552.0057       6.074697  555.6731       12.14939  548.3383       12.14939  235.6346 2.578015  234.0730 2.595214  1.561584       3.658046 
1 1 1 11 15 13 o 96.22261 1.840707  93.07533       2.488041  105.4671       4.976081  80.68359       4.976081  102.6617 2.423533  89.78351 2.771155  12.87820       3.681415 
1 1 1 11 15 14 o 182.6086 1.927156  333.8336       4.976081  327.1288       9.952163  340.5384       9.952163  180.7728 2.752671  184.4445 2.697875  -3.671646      3.854313 
1 1 1 11 15 15 o 145.8984 1.918395  213.0990       3.958246  212.6144       7.916492  213.5837       7.916492  145.7323 2.716108  146.0645 2.709930  -0.3321991     3.836791 
1 1 1 11 15 16 o 135.1220 1.953184  182.8063       3.732061  185.5044       7.464121  180.1083       7.464121  136.1204 2.741735  134.1236 2.782553  1.996765       3.906368 
1 1 1 11 15 17 o 364.5565 2.742329  1332.119       14.13659  1356.434       28.27319  1307.805       28.27319  367.8913 3.842601  361.2216 3.913552  6.669708       5.484658 
1 1 1 11 15 18 o 158.5976 1.995296  251.8414       4.475242  250.9043       8.950483  252.7784       8.950483  158.3022 2.827025  158.8930 2.816513  -0.5908356     3.990591 
1 1 1 11 15 19 o 168.9584 2.177515  285.9954       5.202266  291.6177       10.40453  280.3731       10.40453  170.6222 3.048998  167.2945 3.109645  3.327637       4.355030 
1 1 1 11 15 20 o 136.1102 2.653839  185.8437       5.105330  178.4927       10.21066  193.1947       10.21066  133.4098 3.826803  138.8106 3.677911  -5.400787      5.307679 
1 1 1 11 15 21 o 86.30497 3.375422  74.83510       4.119807  75.09358       8.239614  74.57659       8.239614  86.45473 4.765277  86.15521 4.781844  0.2995148      6.750844 
1 1 1 11 15 22 o 115.3402 3.560169  133.8695       5.800042  141.4952       11.60008  126.2438       11.60008  118.6460 4.888530  112.0345 5.177015  6.611473       7.120338 
1 1 1 11 15 23 o 32.68555 8.844509  6.882501       5.945447  0.8078053      11.89089  12.95720       11.89089  28.30680 12.02696  37.06431 12.97126  -8.757509      17.68902 
1 1 1 11 15 24 o 80.26950 4.927176  65.80383       5.525389  54.18758       11.05078  77.42007       11.05078  73.03372 7.565531  87.50527 6.314350  -14.47155      9.854353 
1 1 1 11 15 25 o 76.93396 5.143750  60.21381       5.590013  56.93412       11.18003  63.49350       11.18003  74.80246 7.473033  79.06546 7.070107  -4.263000      10.28750 
1 1 1 11 15 26 o 97.68080 5.715985  98.14835       7.851869  109.8292       15.70374  86.46749       15.70374  103.6599 7.574644  91.70171 8.562401  11.95820       11.43197 
1 1 1 11 15 27 o 125.2582 4.305552  159.4769       7.625682  156.1972       15.25136  162.7566       15.25136  123.9490 6.152274  126.5674 6.025000  -2.618347      8.611103 
1 1 1 11 15 28 o 104.5532 6.151670  113.8521       9.063575  103.2052       18.12715  124.4990       18.12715  99.46154 9.112643  109.6448 8.266310  -10.18323      12.30334 
1 1 1 11 15 29 o 98.89655 6.252839  103.5283       8.595049  124.5313       17.19010  82.52539       17.19010  109.5152 7.848271  88.27790 9.736354  21.23728       12.50568 
1 1 1 11 15 30 o 90.53827 5.237787  85.04575       6.704784  82.91314       13.40957  87.17834       13.40957  89.36053 7.503071  91.71601 7.310375  -2.355476      10.47557 
1 1 1 11 15 31 o 48.29765 14.81541  28.30550       15.67142  28.30550       15.67142  ?              ?         48.29765 14.81541  ?        ?         ?              ?        
1 1 1 11 15 32 o 34.82511 14.94276  6.268569       18.67646  6.268569       18.67646  ?              ?         34.82511 14.94276  ?        ?         ?              ?        
1 1 1 11 15 33 o 48.64458 16.06546  30.79354       18.15946  30.79354       18.15946  ?              ?         48.64458 16.06546  ?        ?         ?              ?        
1 1 1 11 16 0  o 177.7894 2.672994  316.4012       9.499791  316.4012       9.499791  316.4012       9.499791  177.7894 2.672994  177.7894 2.672994  0.000000       0.000000 
1 1 1 11 16 1  f 396.4260 2.244964  1572.926       12.58561  1586.659       25.17121  1559.193       25.17121  398.1581 3.160958  394.6940 3.188700  3.464111       4.489929 
1 1 1 11 16 2  o 13.31590 4.099306  -0.6139321     1.454050  -1.098615      2.908099  -0.1292489     2.908099  12.78740 5.675169  13.84441 5.916899  -1.057010      8.198612 
1 1 1 11 16 3  o 143.5410 1.252075  206.3781       2.536509  221.5649       5.073017  191.1914       5.073017  148.8311 1.704287  138.2510 1.834713  10.58006       2.504149 
1 1 1 11 16 4  o 285.0236 1.739532  812.8460       7.011751  815.5279       14.02350  810.1642       14.02350  285.4940 2.456006  284.5531 2.464127  0.9409180      3.479064 
1 1 1 11 16 5  o 221.9590 1.497913  492.9067       4.701427  501.0655       9.402855  484.7478       9.402855  223.7969 2.100756  220.1211 2.135837  3.675842       2.995826 
1 1 1 11 16 6  o 468.3732 2.778904  2197.521       18.40180  2257.105       36.80361  2137.938       36.80361  474.7339 3.876236  462.0125 3.982967  12.72141       5.557808 
1 1 1 11 16 7  o 183.8320 1.423119  338.0827       3.699748  336.1763       7.399497  339.9891       7.399497  183.3134 2.018264  184.3505 2.006910  -1.037033      2.846239 
1 1 1 11 16 8  o 267.4394 1.794146  715.7317       6.785565  721.8871       13.57113  709.5762       13.57113  268.5902 2.526363  266.2886 2.548200  2.301636       3.588291 
1 1 1 11 16 9  o 139.4577 1.417998  194.6488       2.795006  202.2745       5.590013  187.0231       5.590013  142.1918 1.965660  136.7237 2.044274  5.468094       2.835996 
1 1 1 11 16 10 o 265.6398 1.882082  707.9930       7.044063  778.4335       14.08813  637.5522       14.08813  278.8985 2.525672  252.3811 2.791042  26.51735       3.764164 
1 1 1 11 16 11 o 274.4222 1.932321  753.9085       7.496434  777.4319       14.99287  730.3853       14.99287  278.7082 2.689707  270.1363 2.775056  8.571930       3.864642 
1 1 1 11 16 12 o 125.4740 1.539955  157.6190       2.730382  164.9539       5.460764  150.2841       5.460764  128.3969 2.126518  122.5511 2.227953  5.845734       3.079911 
1 1 1 11 16 13 o 116.5689 1.718472  136.1798       2.827319  126.2761       5.654637  146.0835       5.654637  112.3209 2.517180  120.8169 2.340168  -8.496017      3.436944 
1 1 1 11 16 14 o 163.9697 2.034704  269.2254       4.717583  264.0554       9.435166  274.3953       9.435166  162.3932 2.905038  165.5462 2.849708  -3.152985      4.069408 
1 1 1 11 16 15 o 136.0614 1.898163  185.3752       3.651280  190.7713       7.302560  179.9790       7.302560  138.0444 2.645004  134.0784 2.723242  3.965958       3.796326 
1 1 1 11 16 16 o 31.41381 7.368921  9.483635       3.845154  7.851868       7.690307  11.11540       7.690307  29.61797 10.42505  33.20965 10.41740  -3.591675      14.73784 
1 1 1 11 16 17 o 106.6482 2.806639  114.0298       4.232900  115.1930       8.465800  112.8666       8.465800  107.1936 3.948838  106.1028 3.989432  1.090721       5.613278 
1 1 1 11 16 18 o 367.7772 2.705553  1356.273       14.07197  1359.472       28.14394  1353.074       28.14394  368.2121 3.821702  367.3423 3.830751  0.8697815      5.411105 
1 1 1 11 16 19 o 19.86070 6.225555  -9.952163      4.071339  -23.52329      8.142678  3.618968       8.142678  13.69611 6.860462  26.02529 10.39058  -12.32918      12.45111 
1 1 1 11 16 20 f 250.6827 2.425107  630.0559       8.595049  612.8658       17.19010  647.2460       17.19010  247.2540 3.476202  254.1113 3.382395  -6.857300      4.850214 
1 1 1 11 16 21 o 156.0797 2.329077  245.2982       5.105330  278.4667       10.21066  212.1297       10.21066  166.7052 3.062489  145.4543 3.509922  21.25098       4.658153 
1 1 1 11 16 22 o 203.9348 2.432447  417.2314       7.011751  401.8347       14.02350  432.6282       14.02350  200.1598 3.503076  207.7097 3.375746  -7.549866      4.864894 
1 1 1 11 16 23 o 101.2063 4.258533  103.4960       6.090852  107.9228       12.18170  99.06925       12.18170  103.3933 5.890956  99.01925 6.151181  4.374016       8.517065 
1 1 1 11 16 24 o 118.9761 3.593792  142.7554       6.042384  149.0239       12.08477  136.4868       12.08477  121.6105 4.968637  116.3418 5.193651  5.268761       7.187583 
1 1 1 11 16 25 o 151.3795 3.757017  231.8563       8.029586  216.4918       16.05917  247.2207       16.05917  146.3047 5.488261  156.4544 5.132222  -10.14963      7.514034 
1 1 1 11 16 26 o 84.44789 5.900117  73.41335       7.044063  75.51364       14.08813  71.31306       14.08813  85.69144 8.220264  83.20435 8.465979  2.487083       11.80023 
1 1 1 11 16 27 o 31.13202 13.16910  2.908099       14.15275  2.908099       14.15275  ?              ?         31.13202 13.16910  ?        ?         ?              ?        
1 1 1 11 16 28 o 166.8557 3.689065  283.3781       8.675831  309.7449       17.35166  257.0114       17.35166  174.7567 4.964519  158.9546 5.458055  15.80212       7.378131 
1 1 1 11 16 29 o 34.48894 14.46468  6.042384       16.83466  6.042384       16.83466  ?              ?         34.48894 14.46468  ?        ?         ?              ?        
1 1 1 11 16 30 o 69.35877 14.38836  56.90181       19.29039  56.90181       19.29039  ?              ?         69.35877 14.38836  ?        ?         ?              ?        
1 1 1 11 16 31 o 31.51920 13.17561  5.719262       13.89425  5.719262       13.89425  ?              ?         31.51920 13.17561  ?        ?         ?              ?        
1 1 1 11 16 32 o 70.85638 13.41587  60.16534       18.32102  60.16534       18.32102  ?              ?         70.85638 13.41587  ?        ?         ?              ?        
1 1 1 11 16 33 o 44.32004 17.33272  25.59127       22.26311  25.59127       22.26311  ?              ?         44.32004 17.33272  ?        ?         ?              ?        
1 1 1 11 17 0  o 271.8923 3.364382  740.0143       18.28871  740.0143       18.28871  740.0143       18.28871  271.8923 3.364382  271.8923 3.364382  0.000000       0.000000 
1 1 1 11 17 1  o 134.4903 1.257990  181.0130       2.391104  173.4520       4.782208  188.5741       4.782208  131.6793 1.815854  137.3013 1.741501  -5.622009      2.515979 
1 1 1 11 17 2  o 49.09985 2.590026  24.47650       1.761016  30.17961       3.522031  18.77340       3.522031  54.90751 3.207240  43.29219 4.067745  11.61532       5.180052 
1 1 1 11 17 3  f 80.59924 1.442522  65.31914       1.631767  56.06169       3.263534  74.57659       3.263534  74.85635 2.179864  86.34212 1.889885  -11.48578      2.885043 
1 1 1 11 17 4  f 172.4314 1.265497  297.4340       3.085816  300.9236       6.171633  293.9442       6.171633  173.4433 1.779150  171.4195 1.800155  2.023819       2.530995 
1 1 1 11 17 5  o 223.9919 1.644605  502.4872       5.202266  533.3453       10.40453  471.6291       10.40453  230.8801 2.253233  217.1036 2.396214  13.77647       3.289209 
1 1 1 11 17 6  o 46.83630 2.511063  22.82858       1.567142  31.53672       3.134285  14.12044       3.134285  56.13266 2.791855  37.53994 4.174600  18.59272       5.022125 
1 1 1 11 17 7  o 191.3826 1.484814  367.1959       4.006714  399.9283       8.013429  334.4637       8.013429  199.9342 2.004017  182.8311 2.191484  17.10306       2.969627 
1 1 1 11 17 8  o 119.8190 1.427039  144.0640       2.407260  128.3441       4.814519  159.7839       4.814519  113.2592 2.125444  126.3789 1.904796  -13.11969      2.854078 
1 1 1 11 17 9  o 139.8344 1.515640  196.0059       2.988880  212.9052       5.977760  179.1066       5.977760  145.8770 2.048903  133.7918 2.233978  12.08522       3.031281 
1 1 1 11 17 10 o 59.48239 2.325445  35.44650       1.954889  36.93286       3.909778  33.96014       3.909778  60.73180 3.218889  58.23298 3.357014  2.498821       4.650890 
1 1 1 11 17 11 o 97.43851 1.606271  95.01406       2.213387  94.38398       4.426773  95.64416       4.426773  97.11519 2.279135  97.76183 2.264060  -0.6466446     3.212542 
1 1 1 11 17 12 o 113.5806 1.569107  129.1034       2.520353  128.0856       5.040706  130.1213       5.040706  113.1325 2.227789  114.0286 2.210281  -0.8961334     3.138213 
1 1 1 11 17 13 o 131.3862 2.122555  173.3873       3.925934  192.4192       7.851868  154.3554       7.851868  138.6289 2.831974  124.1434 3.162418  14.48546       4.245111 
1 1 1 11 17 14 o 92.24997 2.833218  85.99896       3.651280  101.3634       7.302560  70.63451       7.302560  100.5776 3.630312  83.92234 4.350784  16.65525       5.666435 
1 1 1 11 17 15 o 22.56293 6.338470  2.181074       3.118129  5.105330       6.236257  -0.7431809     6.236257  25.29587 9.337777  19.82998 8.573837  5.465893       12.67694 
1 1 1 11 17 16 o 103.8331 2.761327  108.3752       4.039027  97.38901       8.078053  119.3613       8.078053  98.54277 4.098755  109.1234 3.701340  -10.58059      5.522654 
1 1 1 11 17 17 o 215.8809 2.286917  467.0731       6.979438  452.5002       13.95888  481.6458       13.95888  212.5057 3.284353  219.2561 3.183235  -6.750381      4.573835 
1 1 1 11 17 18 o 175.2877 1.886614  308.0323       4.669115  287.6756       9.338230  328.3890       9.338230  169.4811 2.754948  181.0944 2.578277  -11.61330      3.773228 
1 1 1 11 17 19 o 142.6160 2.633409  204.2778       5.299203  188.4125       10.59841  220.1431       10.59841  137.0538 3.866513  148.1783 3.576235  -11.12450      5.266819 
1 1 1 11 17 20 o 205.1045 2.424074  421.8844       7.027907  406.7784       14.05581  436.9904       14.05581  201.4220 3.489146  208.7870 3.366066  -7.365021      4.848148 
1 1 1 11 17 21 o 119.1936 2.957026  142.8361       4.976081  133.2879       9.952163  152.3844       9.952163  115.1883 4.319955  123.1990 4.039061  -8.010712      5.914053 
1 1 1 11 17 22 o 87.52112 5.009806  77.75934       6.187789  83.49476       12.37558  72.02392       12.37558  90.79771 6.814918  84.24453 7.345034  6.553185       10.01961 
1 1 1 11 17 23 o 116.5968 3.954191  138.2640       6.446287  161.9488       12.89257  114.5791       12.89257  126.7535 5.085687  106.4401 6.056260  20.31347       7.908381 
1 1 1 11 17 24 o 45.11781 7.793203  22.19849       5.137642  13.11876       10.27528  31.27822       10.27528  36.04319 12.08477  54.19242 9.843493  -18.14923      15.58641 
1 1 1 11 17 25 o 88.57178 4.983635  80.21507       6.220101  87.88922       12.44020  72.54092       12.44020  92.90394 6.695197  84.23961 7.383821  8.664330       9.967270 
1 1 1 11 17 26 o 119.5661 4.385966  145.6796       7.415653  143.4662       14.83131  147.8930       14.83131  118.6405 6.250523  120.4917 6.154492  -1.851181      8.771933 
1 1 1 11 17 27 o 88.20506 8.040957  80.55435       14.18506  80.55435       14.18506  ?              ?         88.20506 8.040957  ?        ?         ?              ?        
1 1 1 11 17 28 o 83.68533 8.513849  73.21947       14.24969  73.21947       14.24969  ?              ?         83.68533 8.513849  ?        ?         ?              ?        
1 1 1 11 17 29 o 58.91386 15.62083  42.19975       18.70877  42.19975       18.70877  ?              ?         58.91386 15.62083  ?        ?         ?              ?        
1 1 1 11 17 30 o 82.26252 11.23390  74.93202       18.48259  74.93202       18.48259  ?              ?         82.26252 11.23390  ?        ?         ?              ?        
1 1 1 11 17 31 o 53.86301 17.05074  38.48385       20.55057  38.48385       20.55057  ?              ?         53.86301 17.05074  ?        ?         ?              ?        
1 1 1 11 17 32 o 85.78512 9.736780  80.81284       16.70542  80.81284       16.70542  ?              ?         85.78512 9.736780  ?        ?         ?              ?        
1 1 1 11 17 33 o 53.63282 15.82752  39.25934       18.12715  39.25934       18.12715  ?              ?         53.63282 15.82752  ?        ?         ?              ?        
1 1 1 11 18 0  o 74.94626 3.508683  56.57869       5.234579  56.57869       5.234579  56.57869       5.234579  74.94626 3.508683  74.94626 3.508683  0.000000       0.000000 
1 1 1 11 18 1  o 119.9704 1.266900  144.0155       2.148762  139.7503       4.297524  148.2807       4.297524  118.1928 1.818015  121.7480 1.764926  -3.555222      2.533800 
1 1 1 11 18 2  o 123.6618 1.276489  153.1114       2.229543  144.2094       4.459085  162.0134       4.459085  120.0625 1.856985  127.2612 1.751943  -7.198677      2.552978 
1 1 1 11 18 3  o 198.9754 1.406747  396.1154       3.958246  390.9455       7.916492  401.2854       7.916492  197.6763 2.002388  200.2746 1.976410  -2.598282      2.813495 
1 1 1 11 18 4  o 133.0804 1.296350  177.1840       2.439572  179.8821       4.879144  174.4860       4.879144  134.0941 1.819299  132.0667 1.847227  2.027390       2.592701 
1 1 1 11 18 5  o 340.4430 2.054292  1160.380       9.887537  1193.549       19.77507  1127.212       19.77507  345.3144 2.863344  335.5716 2.946476  9.742767       4.108583 
1 1 1 11 18 6  o 155.4357 1.323031  241.7115       2.908099  244.7973       5.816198  238.6257       5.816198  156.4283 1.859062  154.4431 1.882959  1.985245       2.646062 
1 1 1 11 18 7  o 150.3034 1.277089  226.0240       2.714226  230.3215       5.428452  221.7264       5.428452  151.7330 1.788817  148.8738 1.823173  2.859238       2.554178 
1 1 1 11 18 8  o 124.7306 1.414472  155.9549       2.488041  169.4453       4.976081  142.4646       4.976081  130.1384 1.911842  119.3228 2.085134  10.81559       2.828943 
1 1 1 11 18 9  o 232.6202 1.672100  542.0697       5.493076  508.9820       10.98615  575.1574       10.98615  225.5083 2.435865  239.7322 2.291339  -14.22391      3.344199 
1 1 1 11 18 10 o 424.9393 2.632380  1809.726       15.81683  1847.418       31.63366  1772.034       31.63366  429.3743 3.683692  420.5043 3.761395  8.869995       5.264759 
1 1 1 11 18 11 o 119.8226 1.468845  143.7086       2.488041  148.3777       4.976081  139.0395       4.976081  121.7709 2.043214  117.8742 2.110758  3.896698       2.937690 
1 1 1 11 18 12 f 65.63807 2.210697  43.15296       2.051826  42.32900       4.103651  43.97693       4.103651  65.01041 3.156149  66.26573 3.096360  -1.255325      4.421394 
1 1 1 11 18 13 o 132.1516 2.139149  175.0837       3.990559  187.2816       7.981117  162.8859       7.981117  136.7666 2.917786  127.5365 3.128955  9.230194       4.278298 
1 1 1 11 18 14 o 124.3717 2.425266  155.3733       4.249056  171.1901       8.498112  139.5564       8.498112  130.7304 3.250243  118.0130 3.600498  12.71738       4.850533 
1 1 1 11 18 15 o 86.84874 2.893943  75.65904       3.554343  75.09358       7.108687  76.22451       7.108687  86.52319 4.107966  87.17429 4.077284  -0.6510925     5.787887 
1 1 1 11 18 16 o 221.0385 2.113978  489.4331       6.607848  483.5846       13.21570  495.2816       13.21570  219.7155 3.007456  222.3615 2.971670  -2.645935      4.227956 
1 1 1 11 18 17 o 89.07428 3.789557  80.24738       4.733739  68.37265       9.467479  92.12212       9.467479  82.40864 5.744227  95.73992 4.944374  -13.33128      7.579114 
1 1 1 11 18 18 o 161.1776 2.242201  260.5011       5.105330  246.5422       10.21066  274.4600       10.21066  156.8473 3.254969  165.5079 3.084645  -8.660568      4.484402 
1 1 1 11 18 19 o 141.0128 2.946999  199.8833       5.864666  214.7469       11.72933  185.0197       11.72933  146.2831 4.009120  135.7425 4.320435  10.54060       5.893997 
1 1 1 11 18 20 f 53.73985 7.347816  30.47042       5.444608  36.73899       10.88922  24.20185       10.88922  59.99675 9.074838  47.48294 11.55893  12.51382       14.69563 
1 1 1 11 18 21 o 104.7556 3.355839  110.5886       4.959925  101.9127       9.919850  119.2644       9.919850  100.6146 4.929626  108.8966 4.554711  -8.281975      6.711677 
1 1 1 11 18 22 o 83.26465 5.391231  70.68297       6.333194  76.22451       12.66639  65.14143       12.66639  86.59232 7.313806  79.93698 7.922734  6.655342       10.78246 
1 1 1 11 18 23 o 55.77271 7.387486  33.23311       5.654637  26.20521       11.30927  40.26102       11.30927  49.03439 11.68216  62.51102 9.045825  -13.47663      14.77497 
1 1 1 11 18 24 o 93.81950 5.364288  90.13493       7.108687  85.11037       14.21737  95.15947       14.21737  91.14172 7.799598  96.49728 7.366723  -5.355560      10.72858 
1 1 1 11 18 25 o 153.9063 3.717408  241.2107       8.029586  275.0092       16.05917  207.4121       16.05917  164.8866 4.869763  142.9261 5.617999  21.96048       7.434817 
1 1 1 11 18 26 o 77.08007 6.907357  65.25452       6.850189  89.95721       13.70038  40.55183       13.70038  93.50899 7.325702  60.65115 11.71240  32.85784       13.81471 
1 1 1 11 18 27 o 129.0646 5.702553  173.5812       10.38838  185.5690       20.77675  161.5934       20.77675  133.7087 7.769410  124.4205 8.349413  9.288254       11.40511 
1 1 1 11 18 28 o 127.4515 4.591573  167.2965       8.271927  173.1935       16.54385  161.3995       16.54385  129.7649 6.374550  125.1380 6.610242  4.626846       9.183146 
1 1 1 11 18 29 o 62.19438 13.01876  45.30172       15.67142  45.30172       15.67142  ?              ?         62.19438 13.01876  ?        ?         ?              ?        
1 1 1 11 18 30 o 43.84688 16.15117  22.90936       18.64415  22.90936       18.64415  ?              ?         43.84688 16.15117  ?        ?         ?              ?        
1 1 1 11 18 31 o 146.0085 8.022259  227.0579       23.42635  227.0579       23.42635  ?              ?         146.0085 8.022259  ?        ?         ?              ?        
1 1 1 11 19 0  o 34.27255 8.852664  13.89425       5.234579  13.89425       5.234579  13.89425       5.234579  34.27255 8.852664  34.27255 8.852664  0.000000       0.000000 
1 1 1 11 19 1  o 343.4490 2.039359  1180.947       9.903693  1206.053       19.80739  1155.840       19.80739  347.1040 2.853235  339.7939 2.914618  7.310089       4.078719 
1 1 1 11 19 2  o 159.5643 1.348485  255.0403       3.037348  272.9089       6.074697  237.1716       6.074697  165.1635 1.838995  153.9651 1.972751  11.19841       2.696970 
1 1 1 11 19 3  o 169.2795 1.377467  286.8032       3.295846  275.9463       6.591691  297.6601       6.591691  166.0728 1.984579  172.4863 1.910787  -6.413589      2.754934 
1 1 1 11 19 4  o 73.38726 1.885450  53.94524       1.954889  51.18254       3.909778  56.70794       3.909778  71.50499 2.733920  75.26953 2.597185  -3.764542      3.770900 
1 1 1 11 19 5  o 97.34427 1.643105  94.83634       2.261855  93.64079       4.523710  96.03191       4.523710  96.73019 2.338314  97.95836 2.308996  -1.228172      3.286210 
1 1 1 11 19 6  o 243.1763 1.672550  591.8629       5.751574  599.7147       11.50315  584.0109       11.50315  244.7907 2.349588  241.5619 2.380994  3.228882       3.345100 
1 1 1 11 19 7  o 116.0826 1.470581  135.0974       2.407260  146.8913       4.814519  123.3034       4.814519  121.1625 1.986802  111.0026 2.168653  10.15998       2.941162 
1 1 1 11 19 8  o 167.9687 1.382176  282.5057       3.279690  297.7247       6.559380  267.2867       6.559380  172.4990 1.901280  163.4384 2.006683  9.060654       2.764352 
1 1 1 11 19 9  o 153.8273 1.486460  236.9131       3.231221  226.1855       6.462442  247.6408       6.462442  150.3403 2.149271  157.3142 2.053992  -6.973846      2.972919 
1 1 1 11 19 10 o 140.7261 1.528874  198.4131       3.037348  212.0004       6.074697  184.8259       6.074697  145.5536 2.086755  135.8985 2.235012  9.655121       3.057749 
1 1 1 11 19 11 f 71.08545 2.033310  50.73018       2.035670  56.02938       4.071339  45.43098       4.071339  74.81280 2.721018  67.35810 3.022160  7.454697       4.066619 
1 1 1 11 19 12 o 195.3443 1.599815  382.4151       4.410617  410.5590       8.821234  354.2711       8.821234  202.5480 2.177567  188.1406 2.344319  14.40732       3.199630 
1 1 1 11 19 13 f 215.7508 2.055080  466.2814       6.268569  453.2434       12.53714  479.3194       12.53714  212.7293 2.946736  218.7723 2.865339  -6.043060      4.110160 
1 1 1 11 19 14 o 107.1753 2.593110  115.2415       3.925934  108.9568       7.851868  121.5262       7.851868  104.2433 3.766126  110.1073 3.565554  -5.863976      5.186221 
1 1 1 11 19 15 o 88.22583 2.992987  78.14709       3.732061  74.99666       7.464121  81.29753       7.464121  86.44038 4.317497  90.01127 4.146215  -3.570885      5.985973 
1 1 1 11 19 16 f 71.33418 4.142014  51.32795       4.168275  55.44776       8.336551  47.20815       8.336551  74.22186 5.615967  68.44650 6.089830  5.775360       8.284028 
1 1 1 11 19 17 o 119.9278 3.010720  144.3871       5.105330  147.6022       10.21066  141.1721       10.21066  121.2682 4.209949  118.5874 4.305120  2.680840       6.021439 
1 1 1 11 19 18 o 111.2092 2.919508  124.4990       4.572178  137.6500       9.144357  111.3479       9.144357  117.1220 3.903774  105.2965 4.342196  11.82552       5.839017 
1 1 1 11 19 19 o 75.44566 5.027605  57.67730       5.363828  56.83718       10.72766  58.51742       10.72766  74.88889 7.162382  76.00243 7.057443  -1.113541      10.05521 
1 1 1 11 19 20 f 153.5665 2.499796  236.6708       5.428452  232.9711       10.85690  240.3706       10.85690  152.3619 3.562867  154.7711 3.507406  -2.409225      4.999592 
1 1 1 11 19 21 o 43.04326 8.836226  19.22577       6.123165  9.144357       12.24633  29.30718       12.24633  34.07775 12.96670  52.00877 12.00751  -17.93102      17.67245 
1 1 1 11 19 22 o 129.7046 3.655267  169.9299       6.704784  170.8347       13.40957  169.0252       13.40957  130.0534 5.155409  129.3558 5.183210  0.6975708      7.310534 
1 1 1 11 19 23 f 94.89433 4.770227  92.04135       6.365506  80.97441       12.73101  103.1083       12.73101  89.06315 7.147183  100.7255 6.319656  -11.66238      9.540455 
1 1 1 11 19 24 o 48.32505 12.00682  25.91439       11.56777  25.91439       11.56777  ?              ?         48.32505 12.00682  ?        ?         ?              ?        
1 1 1 11 19 25 o 79.31667 6.284260  65.59380       7.044063  62.84726       14.08813  68.34033       14.08813  77.58530 9.079121  81.04805 8.691217  -3.462753      12.56852 
1 1 1 11 19 26 o 49.50412 13.78988  28.37012       14.15275  28.37012       14.15275  ?              ?         49.50412 13.78988  ?        ?         ?              ?        
1 1 1 11 19 27 o 58.17775 13.79835  39.58246       15.83298  39.58246       15.83298  ?              ?         58.17775 13.79835  ?        ?         ?              ?        
1 1 1 11 19 28 o 96.58822 8.647750  99.03693       16.70542  99.03693       16.70542  ?              ?         96.58822 8.647750  ?        ?         ?              ?        
1 1 1 11 19 29 o 31.80344 13.48463  5.073017       14.89593  5.073017       14.89593  ?              ?         31.80344 13.48463  ?        ?         ?              ?        
1 1 1 11 19 30 o 33.38143 15.02376  0.2908099      21.06756  0.2908099      21.06756  ?              ?         33.38143 15.02376  ?        ?         ?              ?        
1 1 1 11 20 0  o 141.0836 2.922913  199.4310       8.239614  199.4310       8.239614  199.4310       8.239614  141.0836 2.922913  141.0836 2.922913  0.000000       0.000000 
1 1 1 11 20 1  o 216.3503 1.531413  468.4301       4.685271  474.7957       9.370542  462.0646       9.370542  217.8214 2.150969  214.8792 2.180421  2.942230       3.062826 
1 1 1 11 20 2  o 97.71228 1.705281  95.93495       2.342635  83.97945       4.685271  107.8905       4.685271  91.59456 2.557614  103.8300 2.256222  -12.23544      3.410562 
1 1 1 11 20 3  o 224.2908 1.619729  503.4728       5.137642  506.2678       10.27528  500.6778       10.27528  224.9139 2.284271  223.6677 2.296998  1.246155       3.239459 
1 1 1 11 20 4  o 117.3356 1.558891  137.8439       2.584977  143.7894       5.169954  131.8985       5.169954  119.8691 2.156500  114.8021 2.251682  5.067047       3.117782 
1 1 1 11 20 5  o 146.4218 1.469463  214.7954       3.037348  229.6752       6.074697  199.9156       6.074697  151.5029 2.004812  141.3407 2.148956  10.16226       2.938925 
1 1 1 11 20 6  o 197.0899 1.543178  388.9583       4.297524  370.2656       8.595049  407.6509       8.595049  192.3478 2.234247  201.8321 2.129257  -9.484299      3.086357 
1 1 1 11 20 7  o 65.68973 2.119110  43.41146       1.954889  49.30844       3.909778  37.51448       3.909778  70.17824 2.785606  61.20123 3.194199  8.977013       4.238220 
1 1 1 11 20 8  o 57.24429 2.888927  33.26542       2.294167  25.84977       4.588334  40.68108       4.588334  50.76709 4.519005  63.72149 3.600304  -12.95440      5.777853 
1 1 1 11 20 9  o 117.7498 1.794874  138.7810       2.988880  138.4901       5.977760  139.0718       5.977760  117.6263 2.540996  117.8733 2.535672  -0.2469711     3.589748 
1 1 1 11 20 10 o 143.8890 1.524426  207.2021       3.101973  208.8985       6.203945  205.5057       6.203945  144.4785 2.147013  143.2995 2.164677  1.178955       3.048851 
1 1 1 11 20 11 o 153.8901 1.493935  237.2040       3.247378  223.7621       6.494755  250.6458       6.494755  149.5227 2.171829  158.2575 2.051958  -8.734741      2.987871 
1 1 1 11 20 12 o 142.9753 1.656181  204.8110       3.344314  192.6454       6.688628  216.9765       6.688628  138.7209 2.410822  147.2298 2.271494  -8.508850      3.312363 
1 1 1 11 20 13 o 67.50499 4.340200  46.54575       4.055182  35.64037       8.110365  57.45111       8.110365  59.42753 6.823745  75.58245 5.365244  -16.15492      8.680400 
1 1 1 11 20 14 o 129.0407 2.062828  166.8118       3.764373  165.3739       7.528745  168.2497       7.528745  128.4836 2.929848  129.5979 2.904656  -1.114304      4.125656 
1 1 1 11 20 15 o 160.1584 1.964408  257.1567       4.442930  241.2430       8.885859  273.0705       8.885859  155.1902 2.862892  165.1265 2.690622  -9.936264      3.928816 
1 1 1 11 20 16 o 48.33122 5.816617  24.16954       3.861310  27.27151       7.722619  21.06756       7.722619  51.90873 7.438652  44.75371 8.944194  7.155022       11.63323 
1 1 1 11 20 17 o 87.14384 2.941346  76.33761       3.618968  81.36215       7.237936  71.31306       7.237936  90.02675 4.019881  84.26094 4.294953  5.765808       5.882692 
1 1 1 11 20 18 o 182.5378 2.052784  333.9629       5.299203  334.6253       10.59841  333.3005       10.59841  182.7193 2.900188  182.3564 2.905960  0.3628845      4.105569 
1 1 1 11 20 19 o 118.9286 2.931401  142.2061       4.927613  147.6345       9.855226  136.7776       9.855226  121.2108 4.065324  116.6464 4.224403  4.564461       5.862801 
1 1 1 11 20 20 o 64.71770 5.247154  42.73290       4.782208  38.28997       9.564416  47.17583       9.564416  61.28516 7.803207  68.15025 7.017154  -6.865086      10.49431 
1 1 1 11 20 21 o 97.79387 3.991243  97.46980       5.460764  81.26521       10.92153  113.6744       10.92153  89.50880 6.100813  106.0789 5.147831  -16.57014      7.982486 
1 1 1 11 20 22 o 123.3795 3.274297  154.0485       5.686950  137.1977       11.37390  170.8993       11.37390  116.5506 4.879381  130.2084 4.367577  -13.65771      6.548594 
1 1 1 11 20 23 o 24.03756 11.18807  -10.08141      13.05413  -10.08141      13.05413  ?              ?         24.03756 11.18807  ?        ?         ?              ?        
1 1 1 11 20 24 o 140.2348 4.290311  200.7073       8.498112  189.4142       16.99622  212.0004       16.99622  136.2083 6.239057  144.2613 5.890778  -8.053009      8.580623 
1 1 1 11 20 25 o 154.4177 3.636017  242.8748       7.916492  221.5325       15.83298  264.2170       15.83298  147.5071 5.366854  161.3282 4.907072  -13.82111      7.272034 
1 1 1 11 20 26 f 66.64687 12.82055  50.63324       16.47923  50.63324       16.47923  ?              ?         66.64687 12.82055  ?        ?         ?              ?        
1 1 1 11 20 27 f 26.35666 12.01718  -5.590013      14.12044  -5.590013      14.12044  ?              ?         26.35666 12.01718  ?        ?         ?              ?        
1 1 1 11 20 28 o 47.44518 16.40355  28.11163       18.96727  28.11163       18.96727  ?              ?         47.44518 16.40355  ?        ?         ?              ?        
1 1 1 11 20 29 o 28.06779 12.78141  -4.200588      15.86530  -4.200588      15.86530  ?              ?         28.06779 12.78141  ?        ?         ?              ?        
1 1 1 11 20 30 o 32.05492 14.81675  -4.556022      22.39237  -4.556022      22.39237  ?              ?         32.05492 14.81675  ?        ?         ?              ?        
1 1 1 11 21 0  o 17.77517 10.27942  4.071339       5.816198  4.071339       5.816198  4.071339       5.816198  17.77517 10.27942  17.77517 10.27942  0.000000       0.000000 
1 1 1 11 21 1  o 119.7566 1.577332  143.7247       2.665757  154.4847       5.331515  132.9648       5.331515  124.2490 2.145496  115.2641 2.312738  8.984856       3.154665 
1 1 1 11 21 2  o 145.0111 1.500757  210.7887       3.069660  193.2270       6.139321  228.3504       6.139321  138.9558 2.209091  151.0664 2.031994  -12.11057      3.001513 
1 1 1 11 21 3  o 56.02631 2.777977  31.64981       2.181074  26.75451       4.362149  36.54511       4.362149  51.65756 4.222179  60.39506 3.611346  -8.737503      5.555953 
1 1 1 11 21 4  o 222.4455 1.710245  495.2494       5.379983  490.3378       10.75997  500.1608       10.75997  221.3415 2.430626  223.5495 2.406619  -2.207962      3.420491 
1 1 1 11 21 5  o 38.10510 3.928977  14.58896       2.116450  15.05749       4.232900  14.12044       4.232900  38.71989 5.466054  37.49032 5.645324  1.229565       7.857953 
1 1 1 11 21 6  o 87.98605 1.747949  77.72702       2.164918  69.11582       4.329836  86.33824       4.329836  83.09254 2.605431  92.87955 2.330888  -9.787018      3.495899 
1 1 1 11 21 7  o 95.25516 1.757106  91.03966       2.358792  99.78011       4.717583  82.29920       4.717583  99.84307 2.362499  90.66724 2.601592  9.175827       3.514211 
1 1 1 11 21 8  o 113.6192 1.618834  129.2165       2.601133  128.4087       5.202266  130.0243       5.202266  113.2637 2.296530  113.9746 2.282203  -0.7109833     3.237669 
1 1 1 11 21 9  o 151.1700 1.753453  228.8028       3.748217  232.8095       7.496434  224.7961       7.496434  152.4952 2.457924  149.8448 2.501400  2.650467       3.506907 
1 1 1 11 21 10 o 246.2842 1.707850  607.4374       5.945447  585.3035       11.89089  629.5712       11.89089  241.7907 2.458923  250.7778 2.370803  -8.987122      3.415701 
1 1 1 11 21 11 o 155.1289 1.477277  241.3399       3.231221  219.8200       6.462442  262.8599       6.462442  148.1927 2.180418  162.0650 1.993781  -13.87230      2.954554 
1 1 1 11 21 12 o 57.32993 4.313842  33.16848       3.489719  30.63198       6.979438  35.70500       6.979438  55.11773 6.331392  59.54214 5.860923  -4.424412      8.627685 
1 1 1 11 21 13 o 142.5508 2.436799  203.7285       4.911457  208.6076       9.822913  198.8494       9.822913  144.2621 3.404536  140.8394 3.487275  3.422745       4.873597 
1 1 1 11 21 14 o 163.2664 2.129240  267.2543       4.911457  253.6186       9.822913  280.8901       9.822913  159.0905 3.087209  167.4423 2.933223  -8.351837      4.258481 
1 1 1 11 21 15 o 86.14787 3.788062  74.81893       4.604490  69.01889       9.208981  80.61897       9.208981  82.78154 5.562219  89.51419 5.143867  -6.732651      7.576123 
1 1 1 11 21 16 o 24.24390 7.544294  -2.504197      5.040706  -4.620646      10.08141  -0.3877466     10.08141  23.05269 10.38301  25.43512 10.94799  -2.382427      15.08859 
1 1 1 11 21 17 o 123.4555 2.657142  153.0630       4.636803  147.4406       9.273605  158.6853       9.273605  121.1785 3.826425  125.7326 3.687829  -4.554138      5.314284 
1 1 1 11 21 18 o 81.22169 4.791392  66.98321       5.493076  62.26563       10.98615  71.70080       10.98615  78.31755 7.013851  84.12582 6.529596  -5.808273      9.582784 
1 1 1 11 21 19 o 228.2034 2.032518  522.2623       6.559380  526.1075       13.11876  518.4172       13.11876  229.0459 2.863784  227.3609 2.885007  1.684982       4.065037 
1 1 1 11 21 20 o 25.40797 7.670133  -11.60008      5.977760  9.693664       11.95552  -32.89383      11.95552  34.08157 12.85748  16.73436 8.367132  17.34722       15.34027 
1 1 1 11 21 21 o 36.03116 12.82343  12.53714       11.66471  12.53714       11.66471  ?              ?         36.03116 12.82343  ?        ?         ?              ?        
1 1 1 11 21 22 o 120.2142 3.955527  147.0852       6.704784  134.2249       13.40957  159.9455       13.40957  114.8653 5.837086  125.5631 5.339775  -10.69780      7.911054 
1 1 1 11 21 23 o 172.4571 3.373341  301.2468       8.223458  311.7159       16.44692  290.7776       16.44692  175.4924 4.685934  169.4218 4.853837  6.070602       6.746682 
1 1 1 11 21 24 o 168.1148 3.187142  286.2377       7.577214  283.7335       15.15443  288.7419       15.15443  167.3700 4.527223  168.8596 4.487287  -1.489578      6.374283 
1 1 1 11 21 25 o 30.81300 13.14682  3.037348       14.31431  3.037348       14.31431  ?              ?         30.81300 13.14682  ?        ?         ?              ?        
1 1 1 11 21 26 o 31.09353 13.31242  3.522031       14.76668  3.522031       14.76668  ?              ?         31.09353 13.31242  ?        ?         ?              ?        
1 1 1 11 21 27 o 41.67278 16.00653  19.12883       18.80571  19.12883       18.80571  ?              ?         41.67278 16.00653  ?        ?         ?              ?        
1 1 1 11 21 28 o 91.75745 10.00101  92.60680       18.35334  92.60680       18.35334  ?              ?         91.75745 10.00101  ?        ?         ?              ?        
1 1 1 11 21 29 o 36.68608 15.21918  12.47251       18.32102  12.47251       18.32102  ?              ?         36.68608 15.21918  ?        ?         ?              ?        
1 1 1 11 21 30 o 35.06587 15.07329  9.984474       19.06421  9.984474       19.06421  ?              ?         35.06587 15.07329  ?        ?         ?              ?        
1 1 1 11 22 0  o 92.62578 4.134100  86.43517       7.625682  86.43517       7.625682  86.43517       7.625682  92.62578 4.134100  92.62578 4.134100  0.000000       0.000000 
1 1 1 11 22 1  f 87.07111 2.060153  75.93370       2.536509  74.57659       5.073017  77.29082       5.073017  86.29179 2.939456  87.85042 2.887304  -1.558632      4.120306 
1 1 1 11 22 2  o 131.4283 1.608417  172.9188       2.988880  168.7667       5.977760  177.0709       5.977760  129.8487 2.301818  133.0079 2.247144  -3.159241      3.216834 
1 1 1 11 22 3  o 102.2235 1.677303  104.6431       2.423416  108.7306       4.846832  100.5556       4.846832  104.2228 2.325227  100.2242 2.417994  3.998573       3.354605 
1 1 1 11 22 4  o 118.4917 1.701124  141.3175       2.827319  162.0781       5.654637  120.5569       5.654637  127.2520 2.221826  109.7313 2.576583  17.52071       3.402248 
1 1 1 11 22 5  o 231.2075 1.640807  535.1872       5.363828  521.9715       10.72766  548.4028       10.72766  228.3495 2.348955  234.0655 2.291593  -5.715942      3.281614 
1 1 1 11 22 6  o 101.2242 1.971506  102.8821       2.811163  113.3836       5.622325  92.38062       5.622325  106.4114 2.641786  96.03698 2.927167  10.37447       3.943011 
1 1 1 11 22 7  o 34.90134 5.172369  12.66639       2.520353  15.63911       5.040706  9.693664       5.040706  39.39058 6.398364  30.41209 8.128625  8.978487       10.34474 
1 1 1 11 22 8  o 244.3753 1.748435  597.9375       6.042384  592.4767       12.08477  603.3983       12.08477  243.2580 2.483940  245.4926 2.461330  -2.234604      3.496871 
1 1 1 11 22 9  o 92.91441 2.080184  86.54826       2.730382  91.21737       5.460764  81.87915       5.460764  95.42700 2.861226  90.40182 3.020273  5.025177       4.160368 
1 1 1 11 22 10 o 79.04160 2.443109  62.63723       2.730382  61.16702       5.460764  64.10743       5.460764  78.11157 3.495490  79.97161 3.414189  -1.860039      4.886219 
1 1 1 11 22 11 o 105.7350 2.107517  112.0265       3.150441  108.8275       6.300881  115.2254       6.300881  104.2223 3.022810  107.2477 2.937538  -3.025406      4.215034 
1 1 1 11 22 12 o 116.2465 2.616835  135.6305       4.297524  142.7554       8.595049  128.5057       8.595049  119.3110 3.601951  113.1819 3.797006  6.129082       5.233670 
1 1 1 11 22 13 o 79.47662 3.054845  63.54197       3.425095  58.42048       6.850189  68.66346       6.850189  76.25462 4.491655  82.69863 4.141658  -6.444008      6.109689 
1 1 1 11 22 14 o 107.1997 3.187970  116.3240       4.782208  97.03357       9.564416  135.6144       9.564416  98.20234 4.869749  116.1972 4.115598  -17.99481      6.375939 
1 1 1 11 22 15 o 44.73664 7.105401  21.29375       4.846832  35.22031       9.693664  7.367185       9.693664  58.79958 8.242971  30.67371 11.57585  28.12587       14.21080 
1 1 1 11 22 16 o 42.89843 6.838470  19.64583       4.055182  18.67646       8.110365  20.61519       8.110365  41.80093 9.851058  43.99594 9.487640  -2.195007      13.67694 
1 1 1 11 22 17 o 148.0962 2.894982  220.9994       6.042384  242.0185       12.08477  199.9803       12.08477  155.1926 3.893474  140.9997 4.285387  14.19287       5.789964 
1 1 1 11 22 18 o 117.6463 3.081617  139.5080       5.121486  146.9883       10.24297  132.0277       10.24297  120.8254 4.238750  114.4671 4.474198  6.358269       6.163234 
1 1 1 11 22 19 o 78.45842 5.644645  63.59044       6.187789  52.53966       12.37558  74.64121       12.37558  71.41598 8.664432  85.50087 7.237106  -14.08489      11.28929 
1 1 1 11 22 20 o 53.56165 10.32234  30.98741       10.66303  30.98741       10.66303  ?              ?         53.56165 10.32234  ?        ?         ?              ?        
1 1 1 11 22 21 o 76.17155 5.390769  59.92300       5.783886  53.92908       11.56777  65.91692       11.56777  72.23707 8.006812  80.10604 7.220288  -7.868973      10.78154 
1 1 1 11 22 22 o 34.01479 12.92330  10.17835       12.14939  10.17835       12.14939  ?              ?         34.01479 12.92330  ?        ?         ?              ?        
1 1 1 11 22 23 o 51.85643 10.79378  29.75955       10.82459  29.75955       10.82459  ?              ?         51.85643 10.79378  ?        ?         ?              ?        
1 1 1 11 22 24 o 91.33093 7.305819  86.56441       13.34494  86.56441       13.34494  ?              ?         91.33093 7.305819  ?        ?         ?              ?        
1 1 1 11 22 25 o 99.59346 5.761806  105.3701       8.013429  87.17834       16.02686  123.5619       16.02686  90.46044 8.858489  108.7265 7.370264  -18.26604      11.52361 
1 1 1 11 22 26 o 53.56787 15.93705  36.44818       18.32102  36.44818       18.32102  ?              ?         53.56787 15.93705  ?        ?         ?              ?        
1 1 1 11 22 27 o 43.60925 16.16957  23.32942       18.74108  23.32942       18.74108  ?              ?         43.60925 16.16957  ?        ?         ?              ?        
1 1 1 11 22 28 o 78.04274 11.40659  69.85901       17.80403  69.85901       17.80403  ?              ?         78.04274 11.40659  ?        ?         ?              ?        
1 1 1 11 22 29 o 36.09799 14.84283  13.37726       17.22241  13.37726       17.22241  ?              ?         36.09799 14.84283  ?        ?         ?              ?        
1 1 1 11 23 0  o 330.6156 3.670908  1094.932       24.26647  1094.932       24.26647  1094.932       24.26647  330.6156 3.670908  330.6156 3.670908  0.000000       0.000000 
1 1 1 11 23 1  o 44.59015 4.395366  21.63303       2.455728  11.24465       4.911457  32.02140       4.911457  32.69897 7.640229  56.48133 4.347858  -23.78237      8.790732 
1 1 1 11 23 2  o 73.75414 2.434085  54.55917       2.536509  57.25724       5.073017  51.86110       5.073017  75.58324 3.355915  71.92504 3.526600  3.658195       4.868169 
1 1 1 11 23 3  o 221.6993 1.602573  492.0181       5.024549  491.8889       10.04910  492.1473       10.04910  221.6702 2.266678  221.7284 2.266083  -0.5825806E-01 3.205146 
1 1 1 11 23 4  o 28.55248 4.761986  8.255769       2.164918  14.41125       4.329836  2.100294       4.329836  37.83496 5.722004  19.27000 7.613457  18.56497       9.523973 
1 1 1 11 23 5  o 117.0634 1.732025  137.4562       2.859631  149.1209       5.719262  125.7914       5.719262  122.0456 2.343083  112.0812 2.551392  9.964439       3.464050 
1 1 1 11 23 6  o 145.1797 1.747037  211.0472       3.586656  214.0684       7.173312  208.0260       7.173312  146.2202 2.452913  144.1393 2.488327  2.080994       3.494074 
1 1 1 11 23 7  o 64.62007 2.938601  41.94125       2.681914  39.45321       5.363828  44.42929       5.363828  62.69495 4.277719  66.54520 4.030213  -3.850258      5.877202 
1 1 1 11 23 8  o 266.9400 1.728978  713.4537       6.527067  713.5506       13.05413  713.3568       13.05413  266.9582 2.444978  266.9218 2.445311  0.3631592E-01  3.457956 
1 1 1 11 23 9  o 55.87267 3.394376  31.37516       2.681914  30.95510       5.363828  31.79522       5.363828  55.49676 4.832559  56.24858 4.767968  -0.7518158     6.788751 
1 1 1 11 23 10 o 259.3671 1.775321  673.7420       6.510911  687.1838       13.02182  660.3000       13.02182  261.9584 2.485475  256.7758 2.535640  5.182587       3.550642 
1 1 1 11 23 11 o 63.48877 3.276772  40.82648       2.908099  33.73395       5.816198  47.91902       5.816198  57.90311 5.022355  69.07442 4.210095  -11.17132      6.553545 
1 1 1 11 23 12 o 135.1915 2.307296  183.3072       4.410617  187.0554       8.821234  179.5590       8.821234  136.5778 3.229381  133.8053 3.296295  2.772522       4.614593 
1 1 1 11 23 13 o 71.62978 4.591937  52.47504       4.572178  41.48888       9.144357  63.46119       9.144357  63.96108 7.148376  79.29849 5.765782  -15.33741      9.183873 
1 1 1 11 23 14 o 39.42378 8.204671  15.73605       5.299203  24.88040       10.59841  6.591691       10.59841  48.06452 11.21871  30.78305 11.97527  17.28147       16.40934 
1 1 1 11 23 15 o 98.72016 2.841597  98.09988       3.958246  105.6609       7.916492  90.53883       7.916492  102.5497 3.859832  94.89062 4.171378  7.659088       5.683194 
1 1 1 11 23 16 o 144.4617 2.934682  210.0617       5.993915  215.6840       11.98783  204.4394       11.98783  146.4077 4.093990  142.5157 4.205792  3.891907       5.869365 
1 1 1 11 23 17 o 96.66570 3.665369  94.44860       5.008393  91.12045       10.01679  97.77676       10.01679  94.94421 5.275091  98.38718 5.090494  -3.442963      7.330738 
1 1 1 11 23 18 o 92.70049 4.801578  87.90537       6.268569  78.84180       12.53714  96.96896       12.53714  87.81185 7.138637  97.58912 6.423430  -9.777267      9.603155 
1 1 1 11 23 19 o 91.41362 5.155587  85.85355       6.656316  90.79732       13.31263  80.90978       13.31263  94.11768 7.072333  88.70956 7.503494  5.408127       10.31117 
1 1 1 11 23 20 o 86.86447 4.757465  77.37160       5.832355  71.79774       11.66471  82.94546       11.66471  83.65610 6.971822  90.07284 6.475153  -6.416740      9.514931 
1 1 1 11 23 21 o 34.98126 12.60882  12.11708       11.30927  12.11708       11.30927  ?              ?         34.98126 12.60882  ?        ?         ?              ?        
1 1 1 11 23 22 o 168.3101 2.952612  286.5285       7.027907  288.1603       14.05581  284.8968       14.05581  168.7948 4.163580  167.8253 4.187633  0.9694977      5.905224 
1 1 1 11 23 23 o 95.08562 7.662993  94.28703       14.57281  94.28703       14.57281  ?              ?         95.08562 7.662993  ?        ?         ?              ?        
1 1 1 11 23 24 o 88.25327 8.787132  82.97776       15.50986  82.97776       15.50986  ?              ?         88.25327 8.787132  ?        ?         ?              ?        
1 1 1 11 23 25 o 41.46627 15.39377  19.61351       16.99622  19.61351       16.99622  ?              ?         41.46627 15.39377  ?        ?         ?              ?        
1 1 1 11 23 26 o 46.62618 16.32564  28.04700       18.83802  28.04700       18.83802  ?              ?         46.62618 16.32564  ?        ?         ?              ?        
1 1 1 11 23 27 f 33.78148 14.46019  7.657995       17.41628  7.657995       17.41628  ?              ?         33.78148 14.46019  ?        ?         ?              ?        
1 1 1 11 23 28 o 86.75970 10.46538  86.01512       18.15946  86.01512       18.15946  ?              ?         86.75970 10.46538  ?        ?         ?              ?        
1 1 1 11 24 0  f 8.223027 6.070382  -14.08813      6.010072  -14.08813      6.010072  -14.08813      6.010072  8.223027 6.070382  8.223027 6.070382  0.000000       0.000000 
1 1 1 11 24 1  o 72.16841 2.295567  52.20039       2.342635  51.31179       4.685271  53.08897       4.685271  71.55278 3.273997  72.78405 3.218611  -1.231270      4.591134 
1 1 1 11 24 2  o 120.1744 1.814354  145.0495       3.069660  129.2165       6.139321  160.8825       6.139321  113.5869 2.702478  126.7619 2.421596  -13.17501      3.628707 
1 1 1 11 24 3  o 98.79407 2.134150  97.98679       2.972723  89.21402       5.945447  106.7596       5.945447  94.35414 3.150602  103.2340 2.879598  -8.879852      4.268299 
1 1 1 11 24 4  o 113.3822 1.924542  128.7642       3.085816  130.0890       6.171633  127.4394       6.171633  113.9665 2.707654  112.7980 2.735701  1.168442       3.849084 
1 1 1 11 24 5  o 93.61583 2.172270  87.82461       2.875787  86.82292       5.751574  88.82628       5.751574  93.08083 3.089559  94.15083 3.054447  -1.070000      4.344539 
1 1 1 11 24 6  o 134.1732 1.831414  180.3506       3.473563  174.1628       6.947125  186.5384       6.947125  131.8674 2.634134  136.4792 2.545124  -4.611801      3.662829 
1 1 1 11 24 7  o 96.31573 2.058266  93.13995       2.795006  84.75494       5.590013  101.5250       5.590013  91.96285 3.039278  100.6686 2.776443  -8.705772      4.116533 
1 1 1 11 24 8  o 289.9709 1.742459  842.4602       7.140999  808.0315       14.28200  876.8889       14.28200  284.0343 2.514132  295.9075 2.413254  -11.87317      3.484919 
1 1 1 11 24 9  o 46.33433 4.454005  21.74612       2.908099  19.64583       5.816198  23.84641       5.816198  44.06787 6.599137  48.60078 5.983647  -4.532917      8.908010 
1 1 1 11 24 10 f 119.6251 1.872268  143.8863       3.150441  126.7608       6.300881  161.0118       6.300881  112.4671 2.801211  126.7831 2.484907  -14.31596      3.744536 
1 1 1 11 24 11 o 81.42679 4.685066  67.77486       5.315359  80.97441       10.63072  54.57533       10.63072  89.53195 5.936830  73.32163 7.249374  16.21032       9.370132 
1 1 1 11 24 12 o 82.83472 4.262222  69.39048       4.992237  67.98489       9.984474  70.79606       9.984474  81.98630 6.089111  83.68315 5.965641  -1.696854      8.524445 
1 1 1 11 24 13 o 34.06252 7.376255  11.26081       4.249056  18.61184       8.498112  3.909778       8.498112  41.62918 10.25944  26.49587 10.60096  15.13331       14.75251 
1 1 1 11 24 14 o 101.7871 3.663402  105.1439       5.234579  119.6844       10.46916  90.60345       10.46916  108.9297 4.805467  94.64446 5.530782  14.28522       7.326804 
1 1 1 11 24 15 o 76.50781 5.529852  60.65003       5.864666  47.14352       11.72933  74.15652       11.72933  67.68092 8.665169  85.33469 6.872547  -17.65377      11.05970 
1 1 1 11 24 16 o 40.64276 6.659203  16.54385       4.669115  33.41083       9.338230  -0.3231221     9.338230  56.98271 8.193915  24.30281 10.49951  32.67990       13.31841 
1 1 1 11 24 17 o 103.1306 4.511360  109.3284       6.494755  89.53714       12.98951  129.1196       12.98951  93.53542 6.943632  112.7259 5.761549  -19.19044      9.022719 
1 1 1 11 24 18 o 37.80296 9.949831  15.57449       7.625682  15.57449       7.625682  ?              ?         37.80296 9.949831  ?        ?         ?              ?        
1 1 1 11 24 19 o 48.34905 7.117514  24.07260       6.882501  24.07260       6.882501  ?              ?         48.34905 7.117514  ?        ?         ?              ?        
1 1 1 11 24 20 o 67.84392 5.548579  46.91733       7.528745  46.91733       7.528745  ?              ?         67.84392 5.548579  ?        ?         ?              ?        
1 1 1 11 24 21 o 87.31026 5.364567  79.71423       6.559380  67.40327       13.11876  92.02518       13.11876  80.26014 8.172648  94.36037 6.951413  -14.10023      10.72913 
1 1 1 11 24 22 o 105.4429 6.588518  114.9669       13.89425  114.9669       13.89425  ?              ?         105.4429 6.588518  ?        ?         ?              ?        
1 1 1 11 24 23 o 32.09919 13.31564  6.527067       14.02350  6.527067       14.02350  ?              ?         32.09919 13.31564  ?        ?         ?              ?        
1 1 1 11 24 24 o 41.70797 14.97137  20.45363       15.92992  20.45363       15.92992  ?              ?         41.70797 14.97137  ?        ?         ?              ?        
1 1 1 11 24 25 o 42.20692 14.93438  21.64918       15.80067  21.64918       15.80067  ?              ?         42.20692 14.93438  ?        ?         ?              ?        
1 1 1 11 24 26 o 40.08571 14.52501  19.77507       15.02518  19.77507       15.02518  ?              ?         40.08571 14.52501  ?        ?         ?              ?        
1 1 1 11 24 27 o 84.50919 10.05584  81.03903       16.99622  81.03903       16.99622  ?              ?         84.50919 10.05584  ?        ?         ?              ?        
1 1 1 11 25 0  o 120.2565 3.702268  145.2757       8.885859  145.2757       8.885859  145.2757       8.885859  120.2565 3.702268  120.2565 3.702268  0.000000       0.000000 
1 1 1 11 25 1  o 139.8429 1.642027  195.8282       3.247378  196.6844       6.494755  194.9719       6.494755  140.1491 2.317088  139.5368 2.327255  0.6123047      3.284055 
1 1 1 11 25 2  o 69.99861 2.588694  49.29228       2.552665  54.28452       5.105330  44.30005       5.105330  73.56456 3.469966  66.43266 3.842485  7.131905       5.177389 
1 1 1 11 25 3  o 111.3241 1.946770  124.4828       3.053504  112.1234       6.107008  136.8422       6.107008  105.7730 2.886846  116.8752 2.612619  -11.10220      3.893540 
1 1 1 11 25 4  o 132.0707 1.860182  174.7768       3.473563  179.1389       6.947125  170.4146       6.947125  133.7222 2.597597  130.4193 2.663381  3.302902       3.720364 
1 1 1 11 25 5  o 182.0986 1.439097  332.3473       3.699748  310.0034       7.399497  354.6912       7.399497  175.9635 2.102566  188.2337 1.965508  -12.27020      2.878194 
1 1 1 11 25 6  o 41.84425 5.134484  20.13051       2.924255  4.588334       5.848510  35.67268       5.848510  24.15891 9.017832  59.52959 4.912272  -35.37067      10.26897 
1 1 1 11 25 7  o 197.7153 1.674202  392.2056       4.669115  359.6672       9.338230  424.7440       9.338230  189.4867 2.464085  205.9439 2.267178  -16.45720      3.348404 
1 1 1 11 25 8  o 94.02032 2.399521  88.84243       3.182753  81.71759       6.365506  95.96727       6.365506  90.23132 3.527326  97.80931 3.254039  -7.577988      4.799042 
1 1 1 11 25 9  o 42.97054 4.922256  19.29039       2.859631  14.83131       5.719262  23.74948       5.719262  37.46751 7.881112  48.47356 5.899362  -11.00605      9.844511 
1 1 1 11 25 10 o 25.16374 5.767162  3.586656       2.972723  -5.137642      5.945447  12.31095       5.945447  16.29712 7.571869  34.03035 8.701002  -17.73323      11.53432 
1 1 1 11 25 11 o 62.02108 5.794287  39.58246       5.040706  33.89552       10.08141  45.26941       10.08141  57.43639 8.776153  66.60577 7.567971  -9.169380      11.58857 
1 1 1 11 25 12 o 162.9832 2.067764  266.5111       4.766051  266.6081       9.532103  266.4142       9.532103  163.0130 2.923726  162.9535 2.924793  0.5947876E-01  4.135527 
1 1 1 11 25 13 o 89.97348 4.495019  82.25074       5.719262  83.17164       11.43852  81.32984       11.43852  90.48524 6.320657  89.46172 6.392971  1.023521       8.990038 
1 1 1 11 25 14 o 90.33281 4.808254  83.55938       6.107008  73.41335       12.21402  93.70541       12.21402  84.71690 7.208725  95.94873 6.364866  -11.23183      9.616508 
1 1 1 11 25 15 o 66.10244 5.177281  44.97860       4.814519  50.14856       9.629039  39.80865       9.629039  70.01300 6.876608  62.19188 7.741396  7.821121       10.35456 
1 1 1 11 25 16 o 61.03850 6.299555  38.03148       7.690307  38.03148       7.690307  ?              ?         61.03850 6.299555  ?        ?         ?              ?        
1 1 1 11 25 17 o 42.01497 10.04276  19.35502       8.336551  19.35502       8.336551  ?              ?         42.01497 10.04276  ?        ?         ?              ?        
1 1 1 11 25 18 o 67.43350 6.508796  48.04826       6.171633  42.42594       12.34327  53.67059       12.34327  63.26471 9.755254  71.60229 8.619323  -8.337585      13.01759 
1 1 1 11 25 19 o 105.6240 5.075130  115.4354       7.577214  119.4906       15.15443  111.3802       15.15443  107.5436 7.045712  103.7044 7.306553  3.839264       10.15026 
1 1 1 11 25 20 o 38.44357 10.83884  16.54385       8.691985  16.54385       8.691985  ?              ?         38.44357 10.83884  ?        ?         ?              ?        
1 1 1 11 25 21 f 82.02874 9.099399  71.95930       14.92824  71.95930       14.92824  ?              ?         82.02874 9.099399  ?        ?         ?              ?        
1 1 1 11 25 22 o 40.62130 13.90484  19.09652       13.60344  19.09652       13.60344  ?              ?         40.62130 13.90484  ?        ?         ?              ?        
1 1 1 11 25 23 o 51.12778 14.41918  32.63534       15.38061  32.63534       15.38061  ?              ?         51.12778 14.41918  ?        ?         ?              ?        
1 1 1 11 25 24 o 49.11308 13.31744  29.56567       13.40957  29.56567       13.40957  ?              ?         49.11308 13.31744  ?        ?         ?              ?        
1 1 1 11 25 25 o 29.33388 13.17563  -0.2584977     16.12379  -0.2584977     16.12379  ?              ?         29.33388 13.17563  ?        ?         ?              ?        
1 1 1 11 25 26 o 90.76537 9.825522  93.05917       17.83634  93.05917       17.83634  ?              ?         90.76537 9.825522  ?        ?         ?              ?        
1 1 1 11 26 0  o 22.04260 12.45343  6.785565       8.304239  6.785565       8.304239  6.785565       8.304239  22.04260 12.45343  22.04260 12.45343  0.000000       0.000000 
1 1 1 11 26 1  o 85.39275 2.308097  73.30026       2.778851  79.87579       5.557701  66.72472       5.557701  89.24291 3.113805  81.54257 3.407853  7.700340       4.616193 
1 1 1 11 26 2  o 58.50818 3.252642  35.07491       2.617289  25.75283       5.234579  44.39698       5.234579  50.54171 5.178475  66.47465 3.937275  -15.93294      6.505285 
1 1 1 11 26 3  o 27.53820 5.912708  7.334872       2.714226  11.82627       5.428452  2.843475       5.428452  33.39167 8.181565  21.68474 8.538294  11.70693       11.82542 
1 1 1 11 26 4  o 69.28829 3.430798  48.37139       3.360470  49.92237       6.720941  46.82039       6.720941  70.40752 4.772885  68.16907 4.929612  2.238449       6.861597 
1 1 1 11 26 5  o 116.1726 2.070313  135.5497       3.392782  124.4666       6.785565  146.6328       6.785565  111.4025 3.045519  120.9426 2.805282  -9.540192      4.140627 
1 1 1 11 26 6  o 147.1201 1.887673  217.5905       3.909778  193.8410       7.819556  241.3399       7.819556  139.0487 2.811805  155.1916 2.519323  -16.14291      3.775346 
1 1 1 11 26 7  o 37.69044 5.405553  14.89593       2.827319  11.76165       5.654637  18.03021       5.654637  33.24768 8.476444  42.13319 6.710432  -8.885502      10.81111 
1 1 1 11 26 8  o 58.08982 4.275842  34.25095       3.505875  31.82753       7.011751  36.67436       7.011751  56.00389 6.260056  60.17574 5.826061  -4.171848      8.551684 
1 1 1 11 26 9  o 130.4767 2.136545  170.8508       3.942090  173.2904       7.884180  168.4113       7.884180  131.4115 2.999805  129.5418 3.043103  1.869736       4.273091 
1 1 1 11 26 10 o 73.06014 4.201272  54.97923       4.232900  41.16576       8.465800  68.79270       8.465800  63.60666 6.654807  82.51363 5.129941  -18.90698      8.402544 
1 1 1 11 26 11 o 169.2260 2.607231  288.1442       6.236257  277.2065       12.47251  299.0818       12.47251  165.9943 3.756910  172.4577 3.616109  -6.463364      5.214463 
1 1 1 11 26 12 o 82.31126 4.944801  69.56819       5.719262  60.71465       11.43852  78.42174       11.43852  76.93317 7.434065  87.68935 6.522186  -10.75619      9.889602 
1 1 1 11 26 13 o 82.02075 4.248136  68.50190       4.927613  68.37265       9.855226  68.63114       9.855226  81.94196 6.013540  82.09954 6.001998  -0.1575851     8.496272 
1 1 1 11 26 14 o 72.38998 6.615225  55.12463       6.704784  63.68738       13.40957  46.56190       13.40957  78.30430 8.562473  66.47568 10.08607  11.82862       13.23045 
1 1 1 11 26 15 o 85.20599 5.505316  75.31978       6.607848  67.88797       13.21570  82.75159       13.21570  80.84491 8.173487  89.56708 7.377542  -8.722168      11.01063 
1 1 1 11 26 16 o 25.23002 10.73570  1.260176       9.499791  1.260176       9.499791  ?              ?         25.23002 10.73570  ?        ?         ?              ?        
1 1 1 11 26 17 o 34.80510 11.77684  12.76332       9.758288  12.76332       9.758288  ?              ?         34.80510 11.77684  ?        ?         ?              ?        
1 1 1 11 26 18 o 107.3584 3.900979  117.8750       5.913135  110.2816       11.82627  125.4683       11.82627  103.8220 5.695457  110.8949 5.332198  -7.072922      7.801959 
1 1 1 11 26 19 o 73.71915 6.837715  56.41713       10.08141  56.41713       10.08141  ?              ?         73.71915 6.837715  ?        ?         ?              ?        
1 1 1 11 26 20 o 45.12404 11.12038  23.32942       9.984474  23.32942       9.984474  ?              ?         45.12404 11.12038  ?        ?         ?              ?        
1 1 1 11 26 21 o 95.91189 5.452606  97.97063       7.270248  117.6165       14.54050  78.32480       14.54050  106.1535 6.848807  85.67029 8.486312  20.48320       10.90521 
1 1 1 11 26 22 o 41.26679 14.59529  20.42132       15.08980  20.42132       15.08980  ?              ?         41.26679 14.59529  ?        ?         ?              ?        
1 1 1 11 26 23 o 69.90916 10.39956  54.86614       14.54050  54.86614       14.54050  ?              ?         69.90916 10.39956  ?        ?         ?              ?        
1 1 1 11 26 24 o 53.14347 14.71051  37.19136       16.15611  37.19136       16.15611  ?              ?         53.14347 14.71051  ?        ?         ?              ?        
1 1 1 11 26 25 o 28.25647 12.94944  -2.972723      16.67310  -2.972723      16.67310  ?              ?         28.25647 12.94944  ?        ?         ?              ?        
1 1 1 11 27 0  o 17.84399 11.50082  0.9370542      9.176668  0.9370542      9.176668  0.9370542      9.176668  17.84399 11.50082  17.84399 11.50082  0.000000       0.000000 
1 1 1 11 27 1  o 91.72206 2.275569  85.28809       2.908099  102.0420       5.816198  68.53421       5.816198  100.8550 2.883445  82.58910 3.521166  18.26591       4.551139 
1 1 1 11 27 2  o 47.72839 4.697742  24.15338       2.940411  32.24759       5.880823  16.05917       5.880823  56.49300 5.204913  38.96378 7.822021  17.52922       9.395485 
1 1 1 11 27 3  o 144.5144 1.709747  209.4962       3.489719  197.1691       6.979438  221.8233       6.979438  140.2493 2.488225  148.7794 2.345567  -8.530029      3.419495 
1 1 1 11 27 4  o 128.8848 1.737368  166.5048       3.166597  168.1204       6.333194  164.8892       6.333194  129.5115 2.445031  128.2580 2.468928  1.253540       3.474735 
1 1 1 11 27 5  o 134.9490 1.713032  182.7417       3.263534  170.2854       6.527067  195.1981       6.527067  130.3338 2.503981  139.5642 2.338374  -9.230423      3.426064 
1 1 1 11 27 6  o 136.2674 1.883307  186.5707       3.618968  170.3500       7.237936  202.7914       7.237936  130.3156 2.777080  142.2192 2.544641  -11.90359      3.766613 
1 1 1 11 27 7  o 35.47456 6.721882  13.52266       3.441251  14.08813       6.882501  12.95720       6.882501  36.18585 9.419574  34.76328 9.591999  1.422573       13.44376 
1 1 1 11 27 8  o 71.44662 3.330369  51.60260       3.360470  48.53295       6.720941  54.67226       6.720941  69.29840 4.849275  73.59485 4.566176  -4.296448      6.660738 
1 1 1 11 27 9  o 105.6799 2.630614  112.5273       3.925934  105.6286       7.851868  119.4259       7.851868  102.4160 3.833322  108.9439 3.603630  -6.527885      5.261227 
1 1 1 11 27 10 o 114.4112 3.507214  132.5932       5.670794  126.9547       11.34159  138.2316       11.34159  111.9471 5.065600  116.8754 4.852000  -4.928253      7.014429 
1 1 1 11 27 11 o 93.61983 3.737635  88.98784       4.943769  84.52876       9.887537  93.44691       9.887537  91.23834 5.418521  96.00132 5.149689  -4.762978      7.475270 
1 1 1 11 27 12 o 28.10003 7.527341  3.231222       4.717583  13.21570       9.435166  -6.753253      9.435166  35.38547 11.58022  20.81460 9.619876  14.57087       15.05468 
1 1 1 11 27 13 o 102.2682 4.605590  107.8582       6.607848  92.57450       13.21570  123.1419       13.21570  94.79589 6.970606  109.7406 6.021335  -14.94470      9.211180 
1 1 1 11 27 14 o 25.00358 10.29818  2.843475       8.304239  2.843475       8.304239  ?              ?         25.00358 10.29818  ?        ?         ?              ?        
1 1 1 11 27 15 o 78.14902 5.457793  62.29795       8.530425  62.29795       8.530425  ?              ?         78.14902 5.457793  ?        ?         ?              ?        
1 1 1 11 27 16 o 26.47698 10.76210  4.039027       8.950483  4.039027       8.950483  ?              ?         26.47698 10.76210  ?        ?         ?              ?        
1 1 1 11 27 17 o 73.70184 6.400903  56.12632       9.435166  56.12632       9.435166  ?              ?         73.70184 6.400903  ?        ?         ?              ?        
1 1 1 11 27 18 o 27.60126 11.09491  5.266891       9.370542  5.266891       9.370542  ?              ?         27.60126 11.09491  ?        ?         ?              ?        
1 1 1 11 27 19 o 25.68904 10.75295  2.908099       9.273605  2.908099       9.273605  ?              ?         25.68904 10.75295  ?        ?         ?              ?        
1 1 1 11 27 20 o 23.58129 10.43952  -1.098615      9.758288  -1.098615      9.758288  ?              ?         23.58129 10.43952  ?        ?         ?              ?        
1 1 1 11 27 21 o 37.46706 12.01390  16.38229       10.17835  16.38229       10.17835  ?              ?         37.46706 12.01390  ?        ?         ?              ?        
1 1 1 11 27 22 o 37.14403 14.65647  15.18674       16.02686  15.18674       16.02686  ?              ?         37.14403 14.65647  ?        ?         ?              ?        
1 1 1 11 27 23 o 88.31210 11.08636  90.82964       19.58120  90.82964       19.58120  ?              ?         88.31210 11.08636  ?        ?         ?              ?        
1 1 1 11 28 0  o 45.19045 9.746788  23.39404       7.722619  23.39404       7.722619  23.39404       7.722619  45.19045 9.746788  45.19045 9.746788  0.000000       0.000000 
1 1 1 11 28 1  o 65.45551 3.220045  43.63765       2.940411  35.47881       5.880823  51.79648       5.880823  59.22316 4.964969  71.68787 4.101686  -12.46471      6.440089 
1 1 1 11 28 2  o 109.2247 2.009646  119.8137       3.101973  114.5468       6.203945  125.0806       6.203945  106.8136 2.904098  111.6357 2.778656  -4.822075      4.019293 
1 1 1 11 28 3  o 90.42998 2.605823  82.37999       3.328158  77.54931       6.656316  87.21066       6.656316  87.75903 3.792382  93.10092 3.574785  -5.341896      5.211646 
1 1 1 11 28 4  o 52.60809 4.333153  28.49937       3.166597  22.45699       6.333194  34.54176       6.333194  46.86525 6.756812  58.35091 5.426817  -11.48566      8.666306 
1 1 1 11 28 5  o 29.08770 6.537136  8.239614       3.231221  12.92488       6.462442  3.554343       6.462442  34.59967 9.183888  23.57572 9.305524  11.02395       13.07427 
1 1 1 11 28 6  o 71.04108 3.046327  51.37642       3.021192  60.74696       6.042384  42.00588       6.042384  77.63624 3.891472  64.44592 4.687950  13.19032       6.092653 
1 1 1 11 28 7  o 116.5616 2.362461  136.6807       3.893622  139.7180       7.787243  133.6433       7.787243  117.8645 3.303473  115.2587 3.378158  2.605782       4.724921 
1 1 1 11 28 8  o 101.7712 2.642394  104.4654       3.796685  111.4125       7.593370  97.51826       7.593370  105.1843 3.609555  98.35809 3.860064  6.826218       5.284788 
1 1 1 11 28 9  o 81.23370 4.171703  68.82501       4.620646  89.37559       9.241293  48.27445       9.241293  93.88275 4.921721  68.58466 6.737143  25.29809       8.343406 
1 1 1 11 28 10 o 25.04536 10.69878  0.9693664      9.499791  0.9693664      9.499791  ?              ?         25.04536 10.69878  ?        ?         ?              ?        
1 1 1 11 28 11 o 162.2204 3.099029  266.3496       7.108687  261.4381       14.21737  271.2610       14.21737  160.7066 4.423395  163.7342 4.341601  -3.027649      6.198058 
1 1 1 11 28 12 o 36.22126 11.73539  14.21737       9.693664  14.21737       9.693664  ?              ?         36.22126 11.73539  ?        ?         ?              ?        
1 1 1 11 28 13 o 140.0710 3.294731  199.4795       6.510911  183.7919       13.02182  215.1670       13.02182  134.4711 4.841865  145.6709 4.469604  -11.19974      6.589462 
1 1 1 11 28 14 o 45.18507 11.83681  23.36173       10.82459  23.36173       10.82459  ?              ?         45.18507 11.83681  ?        ?         ?              ?        
1 1 1 11 28 15 o 78.17059 5.674566  64.49518       6.252413  58.74360       12.50483  70.24675       12.50483  74.49173 8.393433  81.84946 7.638919  -7.357727      11.34913 
1 1 1 11 28 16 o 120.9533 4.556542  152.3359       7.722619  129.4104       15.44524  175.2615       15.44524  111.4763 6.927590  130.4303 5.920878  -18.95403      9.113085 
1 1 1 11 28 17 o 107.1515 5.488326  117.9719       11.76165  117.9719       11.76165  ?              ?         107.1515 5.488326  ?        ?         ?              ?        
1 1 1 11 28 18 o 28.38567 11.98803  3.845154       11.69702  3.845154       11.69702  ?              ?         28.38567 11.98803  ?        ?         ?              ?        
1 1 1 11 28 19 o 37.40698 13.18784  16.02686       12.31095  16.02686       12.31095  ?              ?         37.40698 13.18784  ?        ?         ?              ?        
1 1 1 11 28 20 o 42.01397 13.28168  21.97231       12.47251  21.97231       12.47251  ?              ?         42.01397 13.28168  ?        ?         ?              ?        
1 1 1 11 28 21 o 56.48368 10.82630  37.44986       11.79396  37.44986       11.79396  ?              ?         56.48368 10.82630  ?        ?         ?              ?        
1 1 1 11 28 22 o 58.20600 12.28905  41.81200       13.86194  41.81200       13.86194  ?              ?         58.20600 12.28905  ?        ?         ?              ?        
1 1 1 11 29 0  o 86.66972 5.431196  76.61227       9.338230  76.61227       9.338230  76.61227       9.338230  86.66972 5.431196  86.66972 5.431196  0.000000       0.000000 
1 1 1 11 29 1  o 52.53950 4.022956  28.11163       2.988880  28.53168       5.977760  27.69157       5.977760  52.93925 5.645867  52.13974 5.732441  0.7995110      8.045912 
1 1 1 11 29 2  o 53.63943 4.075929  29.45258       3.069660  25.46202       6.139321  33.44314       6.139321  49.91963 6.149205  57.35923 5.351642  -7.439602      8.151858 
1 1 1 11 29 3  o 26.53097 6.229059  6.107009       3.037348  11.60008       6.074697  0.6139321      6.074697  32.74396 9.001296  20.31798 8.612860  12.42598       12.45812 
1 1 1 11 29 4  o 39.39460 6.204214  16.72157       3.473563  11.82627       6.947125  21.61687       6.947125  33.09649 9.807066  45.69271 7.602007  -12.59622      12.40843 
1 1 1 11 29 5  o 68.62177 3.463610  48.24214       3.312002  38.90390       6.624004  57.58036       6.624004  61.81764 5.357697  75.42590 4.391067  -13.60826      6.927221 
1 1 1 11 29 6  o 60.35675 4.359923  37.33677       3.715904  35.02644       7.431809  39.64709       7.431809  58.44286 6.358183  62.27065 5.967345  -3.827782      8.719846 
1 1 1 11 29 7  o 91.40588 2.931382  84.57722       3.780529  78.00168       7.561058  91.15276       7.561058  87.80899 4.305401  95.00277 3.979388  -7.193779      5.862764 
1 1 1 11 29 8  o 87.00361 3.327273  77.04848       4.071339  67.85564       8.142678  86.24129       8.142678  81.72060 4.982023  92.28662 4.411625  -10.56602      6.654547 
1 1 1 11 29 9  o 26.12505 10.44436  4.426773       8.239614  4.426773       8.239614  ?              ?         26.12505 10.44436  ?        ?         ?              ?        
1 1 1 11 29 10 o 96.17738 3.945192  94.56169       5.363828  97.64751       10.72766  91.47588       10.72766  97.78161 5.485518  94.57315 5.671618  3.208458       7.890384 
1 1 1 11 29 11 o 27.42277 10.89746  5.331515       8.918171  5.331515       8.918171  ?              ?         27.42277 10.89746  ?        ?         ?              ?        
1 1 1 11 29 12 o 110.3460 4.163756  125.4522       6.478599  114.6760       12.95720  136.2283       12.95720  105.4632 6.142997  115.2289 5.622372  -9.765762      8.327513 
1 1 1 11 29 13 o 32.56782 11.81929  10.72766       9.952163  10.72766       9.952163  ?              ?         32.56782 11.81929  ?        ?         ?              ?        
1 1 1 11 29 14 o 53.47541 8.852180  30.56735       9.467479  30.56735       9.467479  ?              ?         53.47541 8.852180  ?        ?         ?              ?        
1 1 1 11 29 15 o 69.86016 7.238548  51.21486       10.11372  51.21486       10.11372  ?              ?         69.86016 7.238548  ?        ?         ?              ?        
1 1 1 11 29 16 o 30.54251 11.75080  8.627361       10.14603  8.627361       10.14603  ?              ?         30.54251 11.75080  ?        ?         ?              ?        
1 1 1 11 29 17 o 28.31294 11.81636  4.588334       11.14771  4.588334       11.14771  ?              ?         28.31294 11.81636  ?        ?         ?              ?        
1 1 1 11 29 18 o 79.25007 6.666300  66.11079       10.56609  66.11079       10.56609  ?              ?         79.25007 6.666300  ?        ?         ?              ?        
1 1 1 11 29 19 o 72.80426 7.589375  56.86950       11.05078  56.86950       11.05078  ?              ?         72.80426 7.589375  ?        ?         ?              ?        
1 1 1 11 29 20 o 29.66178 12.67594  5.331515       13.34494  5.331515       13.34494  ?              ?         29.66178 12.67594  ?        ?         ?              ?        
1 1 1 11 29 21 o 23.85935 11.06162  -4.588334      12.60176  -4.588334      12.60176  ?              ?         23.85935 11.06162  ?        ?         ?              ?        
1 1 1 11 30 0  o 99.22121 5.125522  100.1032       10.11372  100.1032       10.11372  100.1032       10.11372  99.22121 5.125522  99.22121 5.125522  0.000000       0.000000 
1 1 1 11 30 1  o 81.17620 3.074721  67.03169       3.505875  58.16198       7.011751  75.90139       7.011751  75.71296 4.630482  86.63944 4.046512  -10.92648      6.149441 
1 1 1 11 30 2  o 25.14748 6.609585  5.234579       3.198909  3.005036       6.397818  7.464121       6.397818  22.79915 9.166380  27.49581 9.524912  -4.696665      13.21917 
1 1 1 11 30 3  o 128.0188 2.189456  165.1316       3.958246  175.2615       7.916492  155.0017       7.916492  131.9752 2.999234  124.0624 3.190528  7.912796       4.378913 
1 1 1 11 30 4  o 63.10005 4.129429  40.77802       3.683592  39.51784       7.367185  42.03819       7.367185  62.10149 5.931568  64.09860 5.746759  -1.997108      8.258859 
1 1 1 11 30 5  o 72.73537 3.960951  54.76920       3.990559  42.32900       7.981117  67.20940       7.981117  64.18368 6.217403  81.28706 4.909218  -17.10338      7.921902 
1 1 1 11 30 6  o 42.29884 6.660877  19.75892       3.893622  22.48930       7.787243  17.02854       7.787243  45.45925 8.881880  39.13843 9.928815  6.320816       13.32175 
1 1 1 11 30 7  o 97.63428 2.947483  96.82354       4.055182  87.50146       8.110365  106.1456       8.110365  92.86030 4.366972  102.4082 3.959821  -9.547951      5.894966 
1 1 1 11 30 8  o 20.94693 9.595597  -5.073017      9.144357  -5.073017      9.144357  ?              ?         20.94693 9.595597  ?        ?         ?              ?        
1 1 1 11 30 9  o 25.27141 10.52684  2.843475       8.821234  2.843475       8.821234  ?              ?         25.27141 10.52684  ?        ?         ?              ?        
1 1 1 11 30 10 o 46.84618 10.80119  24.94503       9.919850  24.94503       9.919850  ?              ?         46.84618 10.80119  ?        ?         ?              ?        
1 1 1 11 30 11 o 31.70401 11.86896  9.693664       10.14603  9.693664       10.14603  ?              ?         31.70401 11.86896  ?        ?         ?              ?        
1 1 1 11 30 12 o 117.3583 4.878878  143.9025       8.094210  148.4100       16.18842  139.3949       16.18842  119.2788 6.785961  115.4379 7.011743  3.840843       9.757756 
1 1 1 11 30 13 o 21.26113 10.07873  -11.01847      11.53546  -11.01847      11.53546  ?              ?         21.26113 10.07873  ?        ?         ?              ?        
1 1 1 11 30 14 o 42.78230 12.48579  21.87537       11.34159  21.87537       11.34159  ?              ?         42.78230 12.48579  ?        ?         ?              ?        
1 1 1 11 30 15 o 65.15551 8.554698  45.88334       11.14771  45.88334       11.14771  ?              ?         65.15551 8.554698  ?        ?         ?              ?        
1 1 1 11 30 16 o 83.81113 7.787828  75.31978       13.05413  75.31978       13.05413  ?              ?         83.81113 7.787828  ?        ?         ?              ?        
1 1 1 11 30 17 o 40.88234 13.31431  21.13219       12.47251  21.13219       12.47251  ?              ?         40.88234 13.31431  ?        ?         ?              ?        
1 1 1 11 30 18 f 47.54025 12.82257  28.62862       12.47251  28.62862       12.47251  ?              ?         47.54025 12.82257  ?        ?         ?              ?        
1 1 1 11 30 19 o 28.70360 12.20928  6.042384       12.27864  6.042384       12.27864  ?              ?         28.70360 12.20928  ?        ?         ?              ?        
1 1 1 11 31 0  o 44.14666 14.36003  26.10827       11.18003  26.10827       11.18003  26.10827       11.18003  44.14666 14.36003  44.14666 14.36003  0.000000       0.000000 
1 1 1 11 31 1  o 36.13597 10.67309  14.66974       8.239614  14.66974       8.239614  ?              ?         36.13597 10.67309  ?        ?         ?              ?        
1 1 1 11 31 2  o 72.68185 3.531556  54.63995       3.554343  42.13512       7.108687  67.14478       7.108687  64.07941 5.546780  81.28429 4.372731  -17.20489      7.063111 
1 1 1 11 31 3  o 61.55118 4.563262  39.77633       3.877466  49.37306       7.754931  30.17961       7.754931  69.34691 5.591403  53.75545 7.213158  15.59146       9.126524 
1 1 1 11 31 4  o 39.09531 9.836326  17.15779       7.690307  17.15779       7.690307  ?              ?         39.09531 9.836326  ?        ?         ?              ?        
1 1 1 11 31 5  o 107.4113 2.825251  117.4226       4.265213  132.2216       8.530425  102.6236       8.530425  114.3003 3.731586  100.5224 4.243047  13.77789       5.650503 
1 1 1 11 31 6  o 37.42588 10.77102  15.89761       8.498112  15.89761       8.498112  ?              ?         37.42588 10.77102  ?        ?         ?              ?        
1 1 1 11 31 7  o 42.29718 9.048447  19.83970       7.431809  19.83970       7.431809  ?              ?         42.29718 9.048447  ?        ?         ?              ?        
1 1 1 11 31 8  o 29.38778 11.19816  7.851868       9.144357  7.851868       9.144357  ?              ?         29.38778 11.19816  ?        ?         ?              ?        
1 1 1 11 31 9  o 42.88956 10.80791  21.22912       9.273605  21.22912       9.273605  ?              ?         42.88956 10.80791  ?        ?         ?              ?        
1 1 1 11 31 10 o 33.98568 12.44271  12.24633       11.05078  12.24633       11.05078  ?              ?         33.98568 12.44271  ?        ?         ?              ?        
1 1 1 11 31 11 o 150.1385 3.983680  232.8418       8.449644  244.7327       16.89929  220.9509       16.89929  154.0985 5.483274  146.1785 5.780358  7.919952       7.967361 
1 1 1 11 31 12 o 27.63476 11.70720  3.651280       11.21234  3.651280       11.21234  ?              ?         27.63476 11.70720  ?        ?         ?              ?        
1 1 1 11 31 13 o 25.76674 11.49396  -0.9047420     12.08477  -0.9047420     12.08477  ?              ?         25.76674 11.49396  ?        ?         ?              ?        
1 1 1 11 31 14 o 80.13447 7.499984  68.69577       12.02014  68.69577       12.02014  ?              ?         80.13447 7.499984  ?        ?         ?              ?        
1 1 1 11 31 15 o 53.79063 10.86267  34.25095       11.27696  34.25095       11.27696  ?              ?         53.79063 10.86267  ?        ?         ?              ?        
1 1 1 11 31 16 o 50.19488 11.99161  31.31054       11.89089  31.31054       11.89089  ?              ?         50.19488 11.99161  ?        ?         ?              ?        
1 1 1 11 31 17 o 63.27335 10.13693  46.82039       12.82795  46.82039       12.82795  ?              ?         63.27335 10.13693  ?        ?         ?              ?        
1 1 1 11 32 0  o 21.69843 12.90622  6.430130       9.596727  6.430130       9.596727  6.430130       9.596727  21.69843 12.90622  21.69843 12.90622  0.000000       0.000000 
1 1 1 11 32 1  o 47.94504 8.748848  25.33278       8.078053  25.33278       8.078053  ?              ?         47.94504 8.748848  ?        ?         ?              ?        
1 1 1 11 32 2  o 23.51119 10.15289  0.7431809      8.724298  0.7431809      8.724298  ?              ?         23.51119 10.15289  ?        ?         ?              ?        
1 1 1 11 32 3  o 36.75193 10.36615  15.44524       7.948804  15.44524       7.948804  ?              ?         36.75193 10.36615  ?        ?         ?              ?        
1 1 1 11 32 4  o 25.49452 10.45831  3.845154       8.530425  3.845154       8.530425  ?              ?         25.49452 10.45831  ?        ?         ?              ?        
1 1 1 11 32 5  o 69.30328 4.102102  49.76081       4.006714  54.34914       8.013429  45.17247       8.013429  72.61361 5.517856  65.99295 6.071428  6.620659       8.204205 
1 1 1 11 32 6  o 42.47265 10.59754  20.80906       8.982796  20.80906       8.982796  ?              ?         42.47265 10.59754  ?        ?         ?              ?        
1 1 1 11 32 7  o 26.63546 11.37333  2.552665       10.72766  2.552665       10.72766  ?              ?         26.63546 11.37333  ?        ?         ?              ?        
1 1 1 11 32 8  o 49.42809 10.79048  28.43475       10.37222  28.43475       10.37222  ?              ?         49.42809 10.79048  ?        ?         ?              ?        
1 1 1 11 32 9  o 63.97566 8.611450  44.52623       11.01847  44.52623       11.01847  ?              ?         63.97566 8.611450  ?        ?         ?              ?        
1 1 1 11 32 10 o 41.64001 12.30841  21.16450       10.95384  21.16450       10.95384  ?              ?         41.64001 12.30841  ?        ?         ?              ?        
1 1 1 11 32 11 o 21.18795 9.862412  -6.171633      10.14603  -6.171633      10.14603  ?              ?         21.18795 9.862412  ?        ?         ?              ?        
1 1 1 11 32 12 o 65.49334 8.189883  46.75578       10.72766  46.75578       10.72766  ?              ?         65.49334 8.189883  ?        ?         ?              ?        
1 1 1 11 32 13 o 30.33177 12.61410  7.496434       12.63408  7.496434       12.63408  ?              ?         30.33177 12.61410  ?        ?         ?              ?        
1 1 1 11 32 14 o 63.71815 9.660477  46.85271       12.31095  46.85271       12.31095  ?              ?         63.71815 9.660477  ?        ?         ?              ?        
1 1 1 11 32 15 o 43.93867 14.32778  26.62527       14.44356  26.62527       14.44356  ?              ?         43.93867 14.32778  ?        ?         ?              ?        
1 1 1 11 33 0  o 36.38903 15.67244  20.90600       11.63240  20.90600       11.63240  20.90600       11.63240  36.38903 15.67244  36.38903 15.67244  0.000000       0.000000 
1 1 1 11 33 1  o 59.68813 7.876653  38.25766       9.402855  38.25766       9.402855  ?              ?         59.68813 7.876653  ?        ?         ?              ?        
1 1 1 11 33 2  o 66.80943 7.085436  47.30508       9.467479  47.30508       9.467479  ?              ?         66.80943 7.085436  ?        ?         ?              ?        
1 1 1 11 33 3  o 71.25571 6.348558  53.21821       9.047421  53.21821       9.047421  ?              ?         71.25571 6.348558  ?        ?         ?              ?        
1 1 1 11 33 4  o 37.51666 12.25460  16.86698       10.56609  16.86698       10.56609  ?              ?         37.51666 12.25460  ?        ?         ?              ?        
1 1 1 11 33 5  o 17.89023 8.547400  -9.338230      8.530425  -9.338230      8.530425  ?              ?         17.89023 8.547400  ?        ?         ?              ?        
1 1 1 11 33 6  o 32.22192 12.24973  11.01847       10.92153  11.01847       10.92153  ?              ?         32.22192 12.24973  ?        ?         ?              ?        
1 1 1 11 33 7  o 65.59213 8.423860  47.11121       11.05078  47.11121       11.05078  ?              ?         65.59213 8.423860  ?        ?         ?              ?        
1 1 1 11 33 8  o 65.96738 8.963726  48.20982       11.82627  48.20982       11.82627  ?              ?         65.96738 8.963726  ?        ?         ?              ?        
1 1 1 11 33 9  o 60.02017 8.317598  39.51784       9.984474  39.51784       9.984474  ?              ?         60.02017 8.317598  ?        ?         ?              ?        
1 1 1 11 33 10 o 37.07019 11.94248  17.35166       10.04910  17.35166       10.04910  ?              ?         37.07019 11.94248  ?        ?         ?              ?        
1 1 1 11 33 11 o 86.85668 7.477554  82.36383       12.98951  82.36383       12.98951  ?              ?         86.85668 7.477554  ?        ?         ?              ?        
1 1 1 11 33 12 o 34.13770 13.11757  13.66807       12.63408  13.66807       12.63408  ?              ?         34.13770 13.11757  ?        ?         ?              ?        
1 1 1 11 34 0  o 21.83858 13.91933  4.943769       13.02182  4.943769       13.02182  4.943769       13.02182  21.83858 13.91933  21.83858 13.91933  0.000000       0.000000 
1 1 1 11 34 1  o 45.73761 10.52617  25.07428       9.435166  25.07428       9.435166  ?              ?         45.73761 10.52617  ?        ?         ?              ?        
1 1 1 11 34 2  o 97.13316 3.422590  97.71214       4.701427  97.06590       9.402855  98.35838       9.402855  96.80050 4.856822  97.46583 4.823668  -0.6653290     6.845180 
1 1 1 11 34 3  o 58.69058 9.359384  39.19472       10.98615  39.19472       10.98615  ?              ?         58.69058 9.359384  ?        ?         ?              ?        
1 1 1 11 34 4  o 46.13902 11.19757  26.43139       10.24297  26.43139       10.24297  ?              ?         46.13902 11.19757  ?        ?         ?              ?        
1 1 1 11 34 5  f 37.14481 13.22503  18.09484       12.40789  18.09484       12.40789  ?              ?         37.14481 13.22503  ?        ?         ?              ?        
1 1 1 11 34 6  o 26.51083 11.33016  4.071339       10.66303  4.071339       10.66303  ?              ?         26.51083 11.33016  ?        ?         ?              ?        
1 1 1 11 34 7  o 32.01945 12.79007  10.85690       12.34327  10.85690       12.34327  ?              ?         32.01945 12.79007  ?        ?         ?              ?        
1 1 1 12 0  0  o 153.5425 3.201862  236.0730       9.822913  236.0730       9.822913  236.0730       9.822913  153.5425 3.201862  153.5425 3.201862  0.000000       0.000000 
1 1 1 12 0  1  o 16.46085 8.044050  4.006714       3.101973  4.006714       3.101973  4.006714       3.101973  16.46085 8.044050  16.46085 8.044050  0.000000       0.000000 
1 1 1 12 0  2  o 508.2104 5.192555  2584.299       52.76585  2584.299       52.76585  2584.299       52.76585  508.2104 5.192555  508.2104 5.192555  0.000000       0.000000 
1 1 1 12 0  3  o 103.9745 2.115191  108.2459       4.394461  108.2459       4.394461  108.2459       4.394461  103.9745 2.115191  103.9745 2.115191  0.000000       0.000000 
1 1 1 12 0  4  o 197.7214 2.444010  391.1393       9.661352  391.1393       9.661352  391.1393       9.661352  197.7214 2.444010  197.7214 2.444010  0.000000       0.000000 
1 1 1 12 0  5  o 500.0654 5.083226  2502.064       50.82711  2502.064       50.82711  2502.064       50.82711  500.0654 5.083226  500.0654 5.083226  0.000000       0.000000 
1 1 1 12 0  6  f 318.0605 3.480440  1012.115       22.13387  1012.115       22.13387  1012.115       22.13387  318.0605 3.480440  318.0605 3.480440  0.000000       0.000000 
1 1 1 12 0  7  o 202.1571 2.614317  408.9110       10.56609  408.9110       10.56609  408.9110       10.56609  202.1571 2.614317  202.1571 2.614317  0.000000       0.000000 
1 1 1 12 0  8  o 363.0282 3.828277  1318.565       27.78850  1318.565       27.78850  1318.565       27.78850  363.0282 3.828277  363.0282 3.828277  0.000000       0.000000 
1 1 1 12 0  9  o 342.1927 3.693058  1171.576       25.26815  1171.576       25.26815  1171.576       25.26815  342.1927 3.693058  342.1927 3.693058  0.000000       0.000000 
1 1 1 12 0  10 o 196.1821 2.496189  385.0970       9.790600  385.0970       9.790600  385.0970       9.790600  196.1821 2.496189  196.1821 2.496189  0.000000       0.000000 
1 1 1 12 0  11 o 12.65357 7.875359  1.195552       3.909778  1.195552       3.909778  1.195552       3.909778  12.65357 7.875359  12.65357 7.875359  0.000000       0.000000 
1 1 1 12 0  12 o 230.2052 2.737940  530.2435       12.60176  530.2435       12.60176  530.2435       12.60176  230.2052 2.737940  230.2052 2.737940  0.000000       0.000000 
1 1 1 12 0  13 o 355.3376 3.824763  1263.440       27.17457  1263.440       27.17457  1263.440       27.17457  355.3376 3.824763  355.3376 3.824763  0.000000       0.000000 
1 1 1 12 0  14 o 39.24982 5.119174  16.18842       3.909778  16.18842       3.909778  16.18842       3.909778  39.24982 5.119174  39.24982 5.119174  0.000000       0.000000 
1 1 1 12 0  15 o 96.22237 2.741749  92.83298       5.266891  92.83298       5.266891  92.83298       5.266891  96.22237 2.741749  96.22237 2.741749  0.000000       0.000000 
1 1 1 12 0  16 o 37.69615 6.228222  15.15443       4.362149  15.15443       4.362149  15.15443       4.362149  37.69615 6.228222  37.69615 6.228222  0.000000       0.000000 
1 1 1 12 0  17 o 256.2702 3.430931  657.3920       17.57784  657.3920       17.57784  657.3920       17.57784  256.2702 3.430931  256.2702 3.430931  0.000000       0.000000 
1 1 1 12 0  18 o 176.1142 2.836304  310.5204       9.984474  310.5204       9.984474  310.5204       9.984474  176.1142 2.836304  176.1142 2.836304  0.000000       0.000000 
1 1 1 12 0  19 o 9.466968 6.773628  -6.720941      5.299203  -6.720941      5.299203  -6.720941      5.299203  9.466968 6.773628  9.466968 6.773628  0.000000       0.000000 
1 1 1 12 0  20 o 151.8988 3.012659  231.1293       9.144357  231.1293       9.144357  231.1293       9.144357  151.8988 3.012659  151.8988 3.012659  0.000000       0.000000 
1 1 1 12 0  21 o 220.7069 3.273725  487.7529       14.44356  487.7529       14.44356  487.7529       14.44356  220.7069 3.273725  220.7069 3.273725  0.000000       0.000000 
1 1 1 12 0  22 o 15.78869 9.619298  2.423416       5.590013  2.423416       5.590013  2.423416       5.590013  15.78869 9.619298  15.78869 9.619298  0.000000       0.000000 
1 1 1 12 0  23 o 231.4092 3.233904  536.2535       14.96055  536.2535       14.96055  536.2535       14.96055  231.4092 3.233904  231.4092 3.233904  0.000000       0.000000 
1 1 1 12 0  24 o 112.7313 3.749627  127.6332       8.433488  127.6332       8.433488  127.6332       8.433488  112.7313 3.749627  112.7313 3.749627  0.000000       0.000000 
1 1 1 12 0  25 o 105.4111 4.508537  111.9295       9.467479  111.9295       9.467479  111.9295       9.467479  105.4111 4.508537  105.4111 4.508537  0.000000       0.000000 
1 1 1 12 0  26 o 146.6066 3.730127  215.6517       10.92153  215.6517       10.92153  215.6517       10.92153  146.6066 3.730127  146.6066 3.730127  0.000000       0.000000 
1 1 1 12 0  27 o 236.9225 3.991736  562.7172       18.90265  562.7172       18.90265  562.7172       18.90265  236.9225 3.991736  236.9225 3.991736  0.000000       0.000000 
1 1 1 12 0  28 o 15.70626 10.90550  -7.496434      11.14771  -7.496434      11.14771  -7.496434      11.14771  15.70626 10.90550  15.70626 10.90550  0.000000       0.000000 
1 1 1 12 0  29 o 51.45326 13.28551  31.69828       11.79396  31.69828       11.79396  31.69828       11.79396  51.45326 13.28551  51.45326 13.28551  0.000000       0.000000 
1 1 1 12 0  30 o 17.67560 12.12160  -6.591691      13.02182  -6.591691      13.02182  -6.591691      13.02182  17.67560 12.12160  17.67560 12.12160  0.000000       0.000000 
1 1 1 12 0  31 o 143.9042 6.120152  209.7063       17.54553  209.7063       17.54553  209.7063       17.54553  143.9042 6.120152  143.9042 6.120152  0.000000       0.000000 
1 1 1 12 0  32 o 34.63498 18.65480  19.12883       17.67478  19.12883       17.67478  19.12883       17.67478  34.63498 18.65480  34.63498 18.65480  0.000000       0.000000 
1 1 1 12 0  33 f 69.17423 16.31012  57.83886       19.58120  57.83886       19.58120  57.83886       19.58120  69.17423 16.31012  69.17423 16.31012  0.000000       0.000000 
1 1 1 12 0  34 o 112.1105 10.89639  133.9664       24.00798  133.9664       24.00798  133.9664       24.00798  112.1105 10.89639  112.1105 10.89639  0.000000       0.000000 
1 1 1 12 0  35 o 76.09464 20.19922  75.86908       26.49602  75.86908       26.49602  75.86908       26.49602  76.09464 20.19922  76.09464 20.19922  0.000000       0.000000 
1 1 1 12 1  0  o 157.8913 2.170192  249.4503       6.850189  249.4503       6.850189  249.4503       6.850189  157.8913 2.170192  157.8913 2.170192  0.000000       0.000000 
1 1 1 12 1  1  o 169.4652 1.127450  287.4818       2.698070  305.4797       5.396140  269.4839       5.396140  174.7755 1.543735  164.1550 1.643611  10.62041       2.254900 
1 1 1 12 1  2  o 482.7403 2.478471  2331.423       16.91545  2397.017       33.83089  2265.829       33.83089  489.5342 3.455416  475.9464 3.554065  13.58780       4.956943 
1 1 1 12 1  3  o 436.7838 2.278115  1908.198       14.07197  1900.960       28.14394  1915.436       28.14394  435.9553 3.227847  437.6124 3.215624  -1.657104      4.556230 
1 1 1 12 1  4  o 289.0211 1.615874  839.2451       6.559380  952.3701       13.11876  726.1201       13.11876  308.5915 2.125587  269.4507 2.434353  39.14081       3.231747 
1 1 1 12 1  5  o 514.8345 2.607390  2651.314       18.98343  2675.871       37.96685  2626.757       37.96685  517.2194 3.670285  512.4495 3.704448  4.769897       5.214780 
1 1 1 12 1  6  o 276.6402 1.536272  765.3956       6.010072  757.2043       12.02014  773.5867       12.02014  275.1598 2.184212  278.1207 2.160958  -2.960938      3.072543 
1 1 1 12 1  7  o 464.2768 2.364885  2156.210       15.52602  2190.768       31.05204  2121.652       31.05204  467.9985 3.317536  460.5551 3.371153  7.443359       4.729770 
1 1 1 12 1  8  o 179.3024 1.210153  322.5728       3.053504  285.7046       6.107008  359.4411       6.107008  169.0213 1.806579  189.5834 1.610639  -20.56207      2.420307 
1 1 1 12 1  9  o 592.3917 2.943786  3511.627       24.65422  3409.132       49.30844  3614.121       49.30844  583.7407 4.223488  601.0426 4.101909  -17.30188      5.887572 
1 1 1 12 1  10 f 333.6102 1.784104  1113.172       8.417332  1112.574       16.83466  1113.770       16.83466  333.5207 2.523781  333.6998 2.522426  -0.1791687     3.568208 
1 1 1 12 1  11 o 116.4203 1.159567  135.6790       1.906421  127.3101       3.812841  144.0478       3.812841  112.8261 1.689698  120.0146 1.588491  -7.188477      2.319134 
1 1 1 12 1  12 o 188.6761 1.206185  356.2744       3.215065  375.1125       6.430130  337.4365       6.430130  193.6682 1.660089  183.6839 1.750325  9.984314       2.412371 
1 1 1 12 1  13 o 446.3074 2.662363  1993.130       16.80235  1959.542       33.60470  2026.719       33.60470  442.5445 3.796760  450.0703 3.733273  -7.525848      5.324727 
1 1 1 12 1  14 o 340.8392 2.044585  1162.173       9.855226  1157.165       19.71045  1167.182       19.71045  340.1045 2.897705  341.5739 2.885239  -1.469421      4.089169 
1 1 1 12 1  15 f 34.96899 2.877067  12.24633       1.421737  12.79564       2.843475  11.69702       2.843475  35.75441 3.976398  34.18357 4.159125  1.570843       5.754134 
1 1 1 12 1  16 o 302.1202 1.879552  913.2563       8.029586  896.3085       16.05917  930.2040       16.05917  299.3155 2.682650  304.9250 2.633298  -5.609589      3.759105 
1 1 1 12 1  17 o 323.5174 1.928056  1047.239       8.821234  1042.747       17.64247  1051.730       17.64247  322.8233 2.732527  324.2115 2.720827  -1.388275      3.856112 
1 1 1 12 1  18 o 280.0593 1.844054  784.9120       7.302560  769.4183       14.60512  800.4059       14.60512  277.2932 2.633517  282.8254 2.582003  -5.532288      3.688109 
1 1 1 12 1  19 o 267.0833 1.753820  713.8091       6.624004  704.7940       13.24801  722.8242       13.24801  265.3956 2.495898  268.7710 2.464553  -3.375397      3.507639 
1 1 1 12 1  20 o 118.0231 1.432820  139.3787       2.391104  142.3676       4.782208  136.3899       4.782208  119.2893 2.004458  116.7568 2.047935  2.532448       2.865639 
1 1 1 12 1  21 o 302.3375 1.984060  915.0496       8.481956  896.6962       16.96391  933.4029       16.96391  299.3022 2.833910  305.3727 2.777575  -6.070465      3.968119 
1 1 1 12 1  22 o 87.25721 1.898579  76.22451       2.342635  77.42007       4.685271  75.02896       4.685271  87.94228 2.663833  86.57214 2.705992  1.370148       3.797157 
1 1 1 12 1  23 o 149.0607 1.664611  222.5181       3.505875  233.4557       7.011751  211.5804       7.011751  152.7296 2.295479  145.3919 2.411328  7.337738       3.329223 
1 1 1 12 1  24 o 62.10211 3.100486  40.30949       2.552665  56.25557       5.105330  24.36341       5.105330  74.94071 3.406246  49.26352 5.181654  25.67720       6.200972 
1 1 1 12 1  25 o 193.5791 1.711744  375.1772       4.685271  383.3521       9.370542  367.0021       9.370542  195.6906 2.394224  191.4676 2.447031  4.223053       3.423488 
1 1 1 12 1  26 o 113.6046 2.166092  129.8628       3.457407  146.8913       6.914814  112.8343       6.914814  121.0992 2.855020  106.1099 3.258325  14.98930       4.332183 
1 1 1 12 1  27 o 182.9266 2.023931  335.2392       5.234579  343.7697       10.46916  326.7088       10.46916  185.2582 2.825558  180.5949 2.898519  4.663300       4.047863 
1 1 1 12 1  28 o 174.1079 2.040636  303.7348       5.024549  304.7365       10.04910  302.7332       10.04910  174.3955 2.881123  173.8202 2.890659  0.5753174      4.081272 
1 1 1 12 1  29 o 37.66887 6.155290  13.78116       4.022871  28.56400       8.045741  -1.001679      8.045741  53.02254 7.587096  22.31519 9.694655  30.70735       12.31058 
1 1 1 12 1  30 o 85.93690 3.948168  74.75431       4.782208  67.75871       9.564416  81.74990       9.564416  81.86671 5.841455  90.00710 5.313145  -8.140388      7.896335 
1 1 1 12 1  31 o 98.52753 3.977517  98.64919       5.509233  110.8955       11.01847  86.40285       11.01847  104.7422 5.259802  92.31284 5.968002  12.42937       7.955034 
1 1 1 12 1  32 o 98.62233 4.265507  99.03692       5.945447  103.0437       11.89089  95.03022       11.89089  100.6537 5.906836  96.59099 6.155282  4.062683       8.531013 
1 1 1 12 1  33 f 22.45584 10.57728  -12.11708      12.44020  -12.11708      12.44020  ?              ?         22.45584 10.57728  ?        ?         ?              ?        
1 1 1 12 1  34 o 54.27870 14.25322  34.60638       15.67142  34.60638       15.67142  ?              ?         54.27870 14.25322  ?        ?         ?              ?        
1 1 1 12 1  35 o 31.47613 14.16246  -2.520353      18.70877  -2.520353      18.70877  ?              ?         31.47613 14.16246  ?        ?         ?              ?        
1 1 1 12 1  36 o 110.3326 9.561941  131.8338       21.09988  131.8338       21.09988  ?              ?         110.3326 9.561941  ?        ?         ?              ?        
1 1 1 12 1  37 o 38.07257 16.77370  8.239614       24.78347  8.239614       24.78347  ?              ?         38.07257 16.77370  ?        ?         ?              ?        
1 1 1 12 2  0  o 471.4272 4.895030  2223.694       46.14184  2223.694       46.14184  2223.694       46.14184  471.4272 4.895030  471.4272 4.895030  0.000000       0.000000 
1 1 1 12 2  1  o 629.9484 3.165822  3971.010       28.19241  3841.211       56.38481  4100.808       56.38481  619.6461 4.549760  640.2507 4.403339  -20.60461      6.331643 
1 1 1 12 2  2  o 597.7631 2.991204  3574.684       25.28431  3519.414       50.56861  3629.954       50.56861  593.1400 4.262789  602.3861 4.197359  -9.246155      5.982407 
1 1 1 12 2  3  o 392.0879 2.086185  1537.593       11.56777  1532.891       23.13554  1542.294       23.13554  391.4883 2.954819  392.6874 2.945796  -1.199127      4.172370 
1 1 1 12 2  4  o 212.3981 1.280116  451.1593       3.845154  452.5002       7.690307  449.8183       7.690307  212.7138 1.807665  212.0824 1.813047  0.6313477      2.560233 
1 1 1 12 2  5  o 336.3491 1.806950  1131.460       8.595049  1126.695       17.19010  1136.227       17.19010  335.6406 2.560790  337.0576 2.550024  -1.416992      3.613899 
1 1 1 12 2  6  o 636.8030 3.169955  4056.928       28.54784  4056.055       57.09568  4057.800       57.09568  636.7346 4.483476  636.8715 4.482512  -0.1369629     6.339911 
1 1 1 12 2  7  o 328.1825 1.808097  1077.774       8.385019  1127.567       16.77004  1027.981       16.77004  335.7687 2.497261  320.5963 2.615445  15.17239       3.616195 
1 1 1 12 2  8  o 254.3954 1.505576  647.5852       5.412295  677.3932       10.82459  617.7772       10.82459  260.2540 2.079621  248.5368 2.177663  11.71716       3.011153 
1 1 1 12 2  9  o 159.8182 1.115489  255.4927       2.520353  263.1183       5.040706  247.8670       5.040706  162.2039 1.553817  157.4325 1.600910  4.771484       2.230978 
1 1 1 12 2  10 f 482.3173 2.453855  2327.174       16.73773  2323.991       33.47546  2330.357       33.47546  481.9873 3.472649  482.6472 3.467901  -0.6598816     4.907711 
1 1 1 12 2  11 o 484.4559 2.509161  2348.113       17.19010  2373.817       34.38020  2322.408       34.38020  487.1088 3.529006  481.8030 3.567868  5.305817       5.018323 
1 1 1 12 2  12 o 427.4260 2.231792  1827.627       13.49035  1839.244       26.98070  1816.011       26.98070  428.7849 3.146181  426.0672 3.166250  2.717712       4.463585 
1 1 1 12 2  13 o 327.5823 2.326093  1073.557       10.77612  1074.026       21.55225  1073.089       21.55225  327.6538 3.288875  327.5108 3.290311  0.1430359      4.652187 
1 1 1 12 2  14 o 416.9221 2.704870  1739.641       15.94608  1705.632       31.89215  1773.650       31.89215  412.8435 3.862499  421.0006 3.787662  -8.157074      5.409739 
1 1 1 12 2  15 o 263.7410 1.676611  695.9082       6.252413  680.7537       12.50483  711.0626       12.50483  260.8680 2.396773  266.6140 2.345119  -5.745972      3.353222 
1 1 1 12 2  16 o 305.2256 1.879809  932.3528       8.110365  965.7475       16.22073  898.9581       16.22073  310.6961 2.610386  299.7551 2.705664  10.94098       3.759619 
1 1 1 12 2  17 o 50.54590 2.260891  25.57512       1.615611  24.81578       3.231221  26.33446       3.231221  49.79477 3.244539  51.29704 3.149521  -1.502270      4.521782 
1 1 1 12 2  18 o 189.0811 1.408305  357.7446       3.764373  369.1993       7.528745  346.2900       7.528745  192.1102 1.959487  186.0521 2.023290  6.058090       2.816610 
1 1 1 12 2  19 o 121.2257 1.451756  147.0529       2.488041  151.4473       4.976081  142.6584       4.976081  123.0382 2.022170  119.4131 2.083557  3.625031       2.903512 
1 1 1 12 2  20 o 98.24330 1.558392  96.58121       2.164918  94.83634       4.329836  98.32606       4.329836  97.35528 2.223730  99.13133 2.183889  -1.776054      3.116784 
1 1 1 12 2  21 o 32.03591 4.286074  11.34159       1.987201  20.32438       3.974402  2.358792       3.974402  45.02776 4.413281  19.04407 7.348787  25.98368       8.572148 
1 1 1 12 2  22 o 97.72229 1.683893  95.59568       2.326479  92.96224       4.652959  98.22913       4.652959  96.37489 2.413989  99.06969 2.348326  -2.694809      3.367786 
1 1 1 12 2  23 o 106.1623 1.775617  112.8181       2.665757  111.7679       5.331515  113.8682       5.331515  105.6677 2.522774  106.6569 2.499376  -0.9891891     3.551234 
1 1 1 12 2  24 o 195.2855 1.696493  381.6880       4.685271  383.0936       9.370542  380.2824       9.370542  195.6453 2.394778  194.9256 2.403620  0.7197571      3.392986 
1 1 1 12 2  25 f 143.9541 1.787731  207.6383       3.635124  195.9090       7.270248  219.3676       7.270248  139.8801 2.598743  148.0280 2.455700  -8.147980      3.575462 
1 1 1 12 2  26 o 27.51038 5.979201  5.686950       3.134285  14.18506       6.268569  -2.811163      6.268569  36.66004 8.674112  18.36072 8.231838  18.29932       11.95840 
1 1 1 12 2  27 o 301.5327 2.016762  911.1074       8.595049  947.1356       17.19010  875.0793       17.19010  307.5068 2.795076  295.5585 2.908070  11.94833       4.033525 
1 1 1 12 2  28 o 109.3651 2.776571  120.5892       4.265213  136.7130       8.530425  104.4654       8.530425  116.7366 3.653705  101.9936 4.181845  14.74309       5.553142 
1 1 1 12 2  29 o 43.57956 6.447247  20.46979       4.329836  36.93286       8.659673  4.006714       8.659673  60.33758 7.176019  26.82153 10.71320  33.51605       12.89449 
1 1 1 12 2  30 o 72.67650 5.130596  54.49454       5.153798  67.53252       10.30760  41.45657       10.30760  81.64637 6.312342  63.70662 8.089894  17.93975       10.26119 
1 1 1 12 2  31 o 143.9248 2.985746  208.6561       6.074697  215.5225       12.14939  201.7898       12.14939  146.3102 4.151929  141.5394 4.291875  4.770782       5.971491 
1 1 1 12 2  32 f 132.1236 3.226259  176.4085       6.026228  171.1255       12.05246  181.6916       12.05246  130.1244 4.631130  134.1229 4.493063  -3.998566      6.452518 
1 1 1 12 2  33 f 37.76169 14.13096  13.57113       14.37893  13.57113       14.37893  ?              ?         37.76169 14.13096  ?        ?         ?              ?        
1 1 1 12 2  34 o 36.02737 14.68314  9.273605       16.70542  9.273605       16.70542  ?              ?         36.02737 14.68314  ?        ?         ?              ?        
1 1 1 12 2  35 o 81.64331 11.23995  73.57491       18.35334  73.57491       18.35334  ?              ?         81.64331 11.23995  ?        ?         ?              ?        
1 1 1 12 2  36 o 30.22223 14.06822  -9.532103      20.64750  -9.532103      20.64750  ?              ?         30.22223 14.06822  ?        ?         ?              ?        
1 1 1 12 2  37 o 41.67656 17.01939  18.96727       22.48930  18.96727       22.48930  ?              ?         41.67656 17.01939  ?        ?         ?              ?        
1 1 1 12 3  0  o 251.7714 2.894914  634.1918       14.57281  634.1918       14.57281  634.1918       14.57281  251.7714 2.894914  251.7714 2.894914  0.000000       0.000000 
1 1 1 12 3  1  o 422.6752 2.181177  1786.881       13.03798  1793.780       26.07595  1779.983       26.07595  423.4913 3.078689  421.8592 3.090600  1.632141       4.362354 
1 1 1 12 3  2  o 112.5323 1.128666  126.7770       1.793328  118.4889       3.586656  135.0650       3.586656  108.8497 1.647526  116.2148 1.543115  -7.365074      2.257332 
1 1 1 12 3  3  o 114.6186 1.127415  133.0294       1.793328  162.4658       3.586656  103.5930       3.586656  127.4596 1.406977  101.7776 1.762007  25.68208       2.254829 
1 1 1 12 3  4  o 347.5334 1.886911  1207.992       9.273605  1219.301       18.54721  1196.683       18.54721  349.1605 2.655972  345.9063 2.680959  3.254150       3.773822 
1 1 1 12 3  5  o 469.1293 2.413586  2201.560       16.01070  2243.760       32.02140  2159.361       32.02140  473.6270 3.380446  464.6316 3.445892  8.995361       4.827171 
1 1 1 12 3  6  o 431.5538 2.226328  1862.815       13.58729  1874.464       27.17457  1851.167       27.17457  432.9034 3.138642  430.2042 3.158334  2.699219       4.452656 
1 1 1 12 3  7  o 494.8323 2.540571  2449.993       17.77172  2369.713       35.54344  2530.273       35.54344  486.7205 3.651319  502.9442 3.533537  -16.22363      5.081143 
1 1 1 12 3  8  o 702.8160 3.455154  4943.461       34.33173  5082.129       68.66346  4804.794       68.66346  712.6812 4.817264  692.9508 4.954425  19.73035       6.910308 
1 1 1 12 3  9  o 256.5693 1.495815  659.5893       5.412295  602.7197       10.82459  716.4587       10.82459  245.4866 2.204721  267.6520 2.022139  -22.16537      2.991629 
1 1 1 12 3  10 o 100.4735 1.148868  101.6542       1.615611  118.4243       3.231221  84.88419       3.231221  108.8190 1.484677  92.12797 1.753659  16.69100       2.297735 
1 1 1 12 3  11 o 144.0996 1.161427  208.1391       2.358792  188.3479       4.717583  227.9304       4.717583  137.2324 1.718830  150.9668 1.562457  -13.73442      2.322854 
1 1 1 12 3  12 o 189.8736 1.324412  360.7012       3.554343  346.7747       7.108687  374.6278       7.108687  186.2062 1.908821  193.5409 1.836482  -7.334656      2.648823 
1 1 1 12 3  13 o 133.6478 1.462953  178.7512       2.762694  170.1884       5.525389  187.3139       5.525389  130.4443 2.117911  136.8513 2.018757  -6.406937      2.925906 
1 1 1 12 3  14 o 113.5780 1.438539  129.0388       2.310323  131.4784       4.620646  126.5992       4.620646  114.6520 2.015074  112.5041 2.053546  2.147926       2.877078 
1 1 1 12 3  15 o 247.1196 1.599621  610.8947       5.590013  603.1074       11.18003  618.6819       11.18003  245.5440 2.276583  248.6952 2.247737  -3.151215      3.199242 
1 1 1 12 3  16 f 315.7380 1.951308  997.7850       8.708141  1036.220       17.41628  959.3496       17.41628  321.8246 2.705866  309.6514 2.812240  12.17319       3.902615 
1 1 1 12 3  17 o 140.3581 1.306747  197.5084       2.584977  216.3303       5.169954  178.6865       5.169954  147.0630 1.757734  133.6531 1.934094  13.40988       2.613494 
1 1 1 12 3  18 o 115.6063 1.416561  133.9180       2.310323  144.6941       4.620646  123.1419       4.620646  120.2670 1.920995  110.9456 2.082392  9.321388       2.833122 
1 1 1 12 3  19 o 204.9331 1.544160  420.1880       4.475242  421.9329       8.950483  418.4432       8.950483  205.3588 2.179231  204.5074 2.188303  0.8514252      3.088320 
1 1 1 12 3  20 o 147.6450 1.462630  218.1236       3.053504  213.6160       6.107008  222.6312       6.107008  146.1185 2.089745  149.1715 2.046976  -3.052963      2.925259 
1 1 1 12 3  21 o 153.9908 1.428425  237.7048       3.101973  258.3038       6.203945  217.1058       6.203945  160.6792 1.930537  147.3024 2.105853  13.37680       2.856850 
1 1 1 12 3  22 o 186.1314 1.645075  346.7585       4.329836  352.7524       8.659673  340.7646       8.659673  187.7415 2.306276  184.5212 2.346525  3.220261       3.290150 
1 1 1 12 3  23 o 165.8970 1.570067  275.4293       3.683592  275.3647       7.367185  275.4940       7.367185  165.8775 2.220670  165.9164 2.220149  -0.3894043E-01 3.140133 
1 1 1 12 3  24 o 67.23491 2.773198  45.35020       2.633445  48.01595       5.266891  42.68444       5.266891  69.21733 3.804604  65.25249 4.035778  3.964844       5.546397 
1 1 1 12 3  25 o 73.29492 2.749410  54.15527       2.827319  46.33571       5.654637  61.97483       5.654637  67.96061 4.160232  78.62923 3.595760  -10.66862      5.498820 
1 1 1 12 3  26 o 194.1307 1.847001  378.0852       5.056861  410.3651       10.11372  345.8053       10.11372  202.4446 2.497898  185.8167 2.721424  16.62793       3.694001 
1 1 1 12 3  27 o 253.5041 1.939243  643.9825       6.947125  672.7726       13.89425  615.1923       13.89425  259.1825 2.680399  247.8256 2.803232  11.35690       3.878485 
1 1 1 12 3  28 o 118.3934 2.681436  141.3013       4.459085  160.2039       8.918171  122.3987       8.918171  126.3764 3.528417  110.4104 4.038646  15.96596       5.362872 
1 1 1 12 3  29 o 138.9012 2.385466  193.5825       4.685271  189.8989       9.370542  197.2661       9.370542  137.5752 3.405608  140.2271 3.341202  -2.651947      4.770932 
1 1 1 12 3  30 o 141.8771 2.695834  203.7931       5.347671  238.8842       10.69534  168.7021       10.69534  154.2438 3.467024  129.5104 4.129144  24.73343       5.391668 
1 1 1 12 3  31 o 112.5015 3.397644  128.1341       5.379983  142.3999       10.75997  113.8682       10.75997  118.8418 4.527013  106.1612 5.067749  12.68059       6.795287 
1 1 1 12 3  32 f 107.4844 4.368484  117.7619       6.640160  118.7797       13.28032  116.7440       13.28032  107.9579 6.150695  107.0109 6.205124  0.9469604      8.736968 
1 1 1 12 3  33 o 49.66192 13.96249  28.49937       14.44356  28.49937       14.44356  ?              ?         49.66192 13.96249  ?        ?         ?              ?        
1 1 1 12 3  34 o 75.29321 10.38547  60.87621       15.63911  60.87621       15.63911  ?              ?         75.29321 10.38547  ?        ?         ?              ?        
1 1 1 12 3  35 o 98.56989 9.883477  105.0793       19.48426  105.0793       19.48426  ?              ?         98.56989 9.883477  ?        ?         ?              ?        
1 1 1 12 3  36 o 111.8910 9.529837  135.8082       21.32606  135.8082       21.32606  ?              ?         111.8910 9.529837  ?        ?         ?              ?        
1 1 1 12 4  0  o 251.4824 2.898244  632.7378       14.57281  632.7378       14.57281  632.7378       14.57281  251.4824 2.898244  251.4824 2.898244  0.000000       0.000000 
1 1 1 12 4  1  o 600.4456 3.003044  3607.207       25.49434  3514.987       50.98867  3699.426       50.98867  592.7664 4.300908  608.1248 4.192287  -15.35846      6.006087 
1 1 1 12 4  2  o 115.5409 1.052594  133.8857       1.712547  148.1838       3.425095  119.5875       3.425095  121.7284 1.406859  109.3534 1.566066  12.37497       2.105188 
1 1 1 12 4  3  o 523.1309 2.654330  2738.137       19.62967  2650.441       39.25934  2825.833       39.25934  514.7491 3.813444  531.5127 3.693171  -16.76361      5.308660 
1 1 1 12 4  4  o 340.5004 1.842105  1159.637       8.869703  1141.978       17.73941  1177.295       17.73941  337.9073 2.624892  343.0934 2.585215  -5.186096      3.684209 
1 1 1 12 4  5  o 846.4907 4.128437  7170.920       49.42153  7216.578       98.84306  7125.264       98.84306  849.1876 5.819860  843.7939 5.857062  5.393738       8.256873 
1 1 1 12 4  6  o 462.9112 2.379037  2143.431       15.57449  2142.365       31.14897  2144.497       31.14897  462.7960 3.365303  463.0264 3.363629  -0.2303772     4.758073 
1 1 1 12 4  7  o 457.1903 2.354151  2090.988       15.21905  2130.700       30.43811  2051.276       30.43811  461.5333 3.297498  452.8473 3.360747  8.686035       4.708303 
1 1 1 12 4  8  o 316.6864 1.749709  1003.116       7.835711  989.1092       15.67142  1017.124       15.67142  314.4749 2.491682  318.8979 2.457122  -4.423065      3.499418 
1 1 1 12 4  9  o 378.4055 2.001666  1432.287       10.71150  1445.519       21.42300  1419.056       21.42300  380.1539 2.817674  376.6572 2.843832  3.496704       4.003333 
1 1 1 12 4  10 o 250.2041 1.466332  626.3076       5.186110  604.3677       10.37222  648.2476       10.37222  245.8197 2.109721  254.5885 2.037056  -8.768814      2.932664 
1 1 1 12 4  11 o 35.01353 2.940538  12.27864       1.454050  13.02182       2.908099  11.53546       2.908099  36.07481 4.030651  33.95226 4.282630  2.122551       5.881077 
1 1 1 12 4  12 o 134.3643 1.177783  181.0130       2.229543  199.1725       4.459085  162.8536       4.459085  141.1218 1.579871  127.6067 1.747198  13.51511       2.355567 
1 1 1 12 4  13 o 233.5012 1.648960  545.3979       5.444608  536.0919       10.88922  554.7038       10.88922  231.5085 2.351797  235.4939 2.311996  -3.985382      3.297919 
1 1 1 12 4  14 o 110.7650 1.547379  122.7379       2.423416  125.5653       4.846832  119.9106       4.846832  112.0413 2.162967  109.4887 2.213393  2.552551       3.094759 
1 1 1 12 4  15 o 391.0836 2.278617  1530.500       12.60176  1549.306       25.20353  1511.695       25.20353  393.4879 3.202579  388.6794 3.242201  4.808594       4.557234 
1 1 1 12 4  16 o 250.9063 1.589713  629.9428       5.638482  608.8267       11.27696  651.0588       11.27696  246.6984 2.285577  255.1143 2.210179  -8.415909      3.179426 
1 1 1 12 4  17 o 195.3836 1.487806  382.3505       4.103651  408.7495       8.207302  355.9514       8.207302  202.1393 2.030110  188.6279 2.175527  13.51140       2.975612 
1 1 1 12 4  18 o 66.26485 1.877664  44.18695       1.744860  50.76249       3.489719  37.61142       3.489719  71.22641 2.449737  61.30329 2.846274  9.923119       3.755327 
1 1 1 12 4  19 o 116.4367 1.404986  135.7598       2.310323  144.0155       4.620646  127.5040       4.620646  119.9819 1.925560  112.8915 2.046499  7.090355       2.809972 
1 1 1 12 4  20 o 80.00481 1.829208  64.09128       2.067982  67.04784       4.135963  61.13471       4.135963  81.85255 2.526472  78.15707 2.645931  3.695488       3.658416 
1 1 1 12 4  21 o 370.2344 2.283970  1372.946       11.95552  1336.724       23.91104  1409.168       23.91104  365.3427 3.272412  375.1262 3.187066  -9.783508      4.567940 
1 1 1 12 4  22 o 128.5946 1.565580  165.6324       2.843475  155.9064       5.686950  175.3584       5.686950  124.8129 2.278189  132.3762 2.148026  -7.563286      3.131160 
1 1 1 12 4  23 o 390.4207 2.414085  1527.011       13.32879  1515.249       26.65758  1538.772       26.65758  388.9144 3.427178  391.9270 3.400834  -3.012604      4.828169 
1 1 1 12 4  24 o 58.29917 3.451946  34.26710       2.827319  38.77465       5.654637  29.75955       5.654637  62.16505 4.548084  54.43329 5.194098  7.731762       6.903892 
1 1 1 12 4  25 o 148.7565 1.882769  221.6779       3.958246  230.9354       7.916492  212.4205       7.916492  151.8681 2.606372  145.6449 2.717739  6.223221       3.765538 
1 1 1 12 4  26 o 85.39312 2.808090  73.36488       3.376626  81.16827       6.753253  65.56148       6.753253  89.96223 3.753382  80.82401 4.177752  9.138214       5.616181 
1 1 1 12 4  27 o 59.36037 3.931979  36.07659       3.215065  45.39866       6.430130  26.75451       6.430130  67.21247 4.783436  51.50827 6.241842  15.70420       7.863959 
1 1 1 12 4  28 o 109.7344 2.677310  122.7864       4.055182  153.3861       8.110365  92.18674       8.110365  123.6770 3.278850  95.79177 4.233331  27.88522       5.354620 
1 1 1 12 4  29 o 234.0467 1.989285  549.5500       6.575536  582.3307       13.15107  516.7693       13.15107  241.0497 2.727875  227.0437 2.896155  14.00606       3.978570 
1 1 1 12 4  30 o 45.18832 7.438200  22.03693       4.669115  22.81242       9.338230  21.26144       9.338230  46.01678 10.39157  44.35986 10.64531  1.656921       14.87640 
1 1 1 12 4  31 o 74.90002 5.646108  57.61268       5.977760  59.61604       11.95552  55.60933       11.95552  76.23737 7.840983  73.56268 8.126078  2.674698       11.29222 
1 1 1 12 4  32 o 128.3716 4.088307  167.9589       7.399497  182.8225       14.79899  153.0953       14.79899  134.1609 5.515388  122.5823 6.036348  11.57859       8.176614 
1 1 1 12 4  33 o 58.27266 12.95454  38.71003       14.70206  38.71003       14.70206  ?              ?         58.27266 12.95454  ?        ?         ?              ?        
1 1 1 12 4  34 o 35.01437 14.46616  7.884180       16.44692  7.884180       16.44692  ?              ?         35.01437 14.46616  ?        ?         ?              ?        
1 1 1 12 4  35 o 50.97380 15.68440  32.44146       17.54553  32.44146       17.54553  ?              ?         50.97380 15.68440  ?        ?         ?              ?        
1 1 1 12 4  36 o 39.76904 16.44721  14.79899       21.29375  14.79899       21.29375  ?              ?         39.76904 16.44721  ?        ?         ?              ?        
1 1 1 12 4  37 o 92.59501 12.73714  101.1049       23.58792  101.1049       23.58792  ?              ?         92.59501 12.73714  ?        ?         ?              ?        
1 1 1 12 5  0  o 636.0826 6.379226  4048.914       81.13597  4048.914       81.13597  4048.914       81.13597  636.0826 6.379226  636.0826 6.379226  0.000000       0.000000 
1 1 1 12 5  1  o 58.72749 1.388042  34.60638       1.147084  30.63198       2.294167  38.58078       2.294167  55.34372 2.072654  62.11126 1.846821  -6.767536      2.776083 
1 1 1 12 5  2  f 486.8380 2.520554  2370.941       17.35166  2327.578       34.70332  2414.304       34.70332  482.3845 3.597060  491.2916 3.531846  -8.907104      5.041109 
1 1 1 12 5  3  o 331.8212 1.762776  1101.216       8.271927  1092.799       16.54385  1109.634       16.54385  330.5528 2.502452  333.0895 2.483395  -2.536713      3.525552 
1 1 1 12 5  4  o 106.3599 1.122981  113.5290       1.680235  100.1032       3.360470  126.9547       3.360470  100.0484 1.679421  112.6714 1.491271  -12.62292      2.245962 
1 1 1 12 5  5  o 109.0948 1.121821  119.1190       1.728703  112.3819       3.457407  125.8561       3.457407  106.0070 1.630744  112.1825 1.540974  -6.175461      2.243642 
1 1 1 12 5  6  o 389.7871 2.042856  1519.676       11.26081  1532.051       22.52161  1507.300       22.52161  391.3746 2.877244  388.1996 2.900777  3.174988       4.085712 
1 1 1 12 5  7  o 275.0263 1.565994  756.4935       6.090852  758.5615       12.18170  754.4255       12.18170  275.4023 2.211621  274.6503 2.217675  0.7519226      3.131988 
1 1 1 12 5  8  o 156.2488 1.199988  244.2804       2.649601  255.2342       5.299203  233.3265       5.299203  159.7541 1.658550  152.7435 1.734673  7.010529       2.399975 
1 1 1 12 5  9  o 270.3305 1.535254  731.2900       5.864666  765.0240       11.72933  697.5560       11.72933  276.5699 2.120501  264.0911 2.220698  12.47879       3.070509 
1 1 1 12 5  10 o 417.5888 2.198462  1745.312       12.97335  1666.761       25.94671  1823.863       25.94671  408.1835 3.178314  426.9941 3.038298  -18.81061      4.396924 
1 1 1 12 5  11 o 241.9237 1.469343  585.5620       5.024549  564.0743       10.04910  607.0496       10.04910  237.4827 2.115754  246.3647 2.039476  -8.881989      2.938686 
1 1 1 12 5  12 o 86.83861 1.841887  75.43286       2.261855  74.47965       4.523710  76.38607       4.523710  86.28976 2.621232  87.38744 2.588307  -1.097679      3.683774 
1 1 1 12 5  13 o 293.0904 1.833703  859.8442       7.593370  816.6912       15.18674  902.9972       15.18674  285.7287 2.657546  300.4521 2.527315  -14.72342      3.667407 
1 1 1 12 5  14 o 477.1958 2.956994  2279.724       19.95279  2236.619       39.90559  2322.828       39.90559  472.6794 4.221211  481.7122 4.142056  -9.032898      5.913988 
1 1 1 12 5  15 o 140.4232 1.253396  197.2822       2.488041  203.9224       4.976081  190.6421       4.976081  142.7875 1.742478  138.0588 1.802160  4.728668       2.506792 
1 1 1 12 5  16 o 145.8146 1.277115  212.6790       2.633445  210.2233       5.266891  215.1347       5.266891  144.9725 1.816514  146.6566 1.795654  -1.684143      2.554231 
1 1 1 12 5  17 o 182.8562 1.393281  334.4960       3.602812  330.6186       7.205624  338.3735       7.205624  181.7960 1.981788  183.9165 1.958939  -2.120483      2.786562 
1 1 1 12 5  18 o 203.8591 1.507814  415.8421       4.345993  426.3274       8.691985  405.3568       8.691985  206.4308 2.105303  201.2874 2.159099  5.143433       3.015627 
1 1 1 12 5  19 o 96.48317 1.539616  93.15611       2.100294  90.86195       4.200588  95.45028       4.200588  95.29428 2.204008  97.67207 2.150353  -2.377785      3.079232 
1 1 1 12 5  20 f 82.73092 1.956590  68.72808       2.278011  60.90853       4.556022  76.54763       4.556022  78.00502 2.920339  87.45682 2.604727  -9.451797      3.913181 
1 1 1 12 5  21 o 223.9261 1.584292  502.3742       5.008393  468.2040       10.01679  536.5443       10.01679  216.2963 2.315524  231.5559 2.162930  -15.25958      3.168583 
1 1 1 12 5  22 o 347.0059 2.169565  1205.892       10.64687  1210.512       21.29375  1201.271       21.29375  347.6717 3.062336  346.3401 3.074110  1.331604       4.339131 
1 1 1 12 5  23 o 109.1655 1.706302  119.2967       2.633445  115.9039       5.266891  122.6895       5.266891  107.6116 2.447177  110.7195 2.378484  -3.107933      3.412603 
1 1 1 12 5  24 o 70.41658 2.955804  50.13240       2.908099  59.03442       5.816198  41.23038       5.816198  76.73755 3.789669  64.09562 4.537126  12.64193       5.911608 
1 1 1 12 5  25 o 118.5142 2.043664  140.6874       3.425095  142.3353       6.850189  139.0395       6.850189  119.2095 2.873173  117.8190 2.907082  1.390495       4.087328 
1 1 1 12 5  26 o 116.3246 2.351241  135.7759       3.861310  144.9526       7.722619  126.5992       7.722619  120.2690 3.210560  112.3802 3.435935  7.888840       4.702483 
1 1 1 12 5  27 o 53.64202 4.791586  29.48489       3.554343  22.45699       7.108687  36.51280       7.108687  47.09127 7.547776  60.19277 5.904935  -13.10150      9.583172 
1 1 1 12 5  28 f 48.80914 5.869153  24.94503       3.893622  30.34117       7.787243  19.54889       7.787243  54.71150 7.116642  42.90676 9.334947  11.80474       11.73831 
1 1 1 12 5  29 o 31.09335 6.940506  5.864667       4.394461  -7.625682      8.788922  19.35502       8.788922  19.71791 9.178538  42.46878 10.41331  -22.75087      13.88101 
1 1 1 12 5  30 o 68.05544 6.783792  56.78871       5.428452  100.1032       10.85690  13.47419       10.85690  99.49068 5.456242  36.62019 12.42211  62.87049       13.56758 
1 1 1 12 5  31 o 28.46947 8.487080  2.067982       5.848510  3.005036       11.69702  1.130928       11.69702  29.04422 12.11165  27.89471 11.89244  1.149511       16.97416 
1 1 1 12 5  32 o 99.60065 4.614971  101.7835       6.462442  114.1914       12.92488  89.37559       12.92488  105.8295 6.106468  93.37183 6.921191  12.45765       9.229942 
1 1 1 12 5  33 o 98.36687 5.182205  100.5879       7.140999  115.9685       14.28200  85.20731       14.28200  106.1848 6.725064  90.54888 7.886348  15.63596       10.36441 
1 1 1 12 5  34 o 50.79216 15.66097  31.14897       17.48091  31.14897       17.48091  ?              ?         50.79216 15.66097  ?        ?         ?              ?        
1 1 1 12 5  35 o 41.14854 15.93058  18.06253       18.70877  18.06253       18.70877  ?              ?         41.14854 15.93058  ?        ?         ?              ?        
1 1 1 12 5  36 o 60.25252 16.57145  47.85439       20.58288  47.85439       20.58288  ?              ?         60.25252 16.57145  ?        ?         ?              ?        
1 1 1 12 5  37 o 40.47079 17.00956  17.57784       23.36173  17.57784       23.36173  ?              ?         40.47079 17.00956  ?        ?         ?              ?        
1 1 1 12 6  0  o 875.4006 8.493250  7671.566       148.6685  7671.566       148.6685  7671.566       148.6685  875.4006 8.493250  875.4006 8.493250  0.000000       0.000000 
1 1 1 12 6  1  o 333.9155 1.786642  1115.466       8.433488  1078.194       16.86698  1152.738       16.86698  328.3344 2.568566  339.4966 2.484116  -11.16217      3.573285 
1 1 1 12 6  2  o 250.8195 1.466623  629.1672       5.202266  631.4130       10.40453  626.9216       10.40453  251.2671 2.070413  250.3718 2.077817  0.8953400      2.933246 
1 1 1 12 6  3  o 359.8309 1.933669  1295.090       9.839069  1315.786       19.67814  1274.394       19.67814  362.7067 2.712679  356.9551 2.756389  5.751587       3.867338 
1 1 1 12 6  4  o 282.3698 1.574614  797.6916       6.284725  768.3198       12.56945  827.0635       12.56945  277.1688 2.267472  287.5707 2.185454  -10.40189      3.149229 
1 1 1 12 6  5  o 767.9537 3.762291  5901.842       40.85880  5841.822       81.71759  5961.863       81.71759  764.0460 5.347688  771.8615 5.293540  -7.815491      7.524582 
1 1 1 12 6  6  o 475.1455 2.442806  2258.349       16.41460  2259.205       32.82921  2257.493       32.82921  475.2356 3.453994  475.0554 3.455303  0.1801453      4.885611 
1 1 1 12 6  7  o 446.5666 2.330911  1995.069       14.71821  1953.177       29.43643  2036.962       29.43643  441.8760 3.330847  451.2571 3.261603  -9.381042      4.661823 
1 1 1 12 6  8  o 271.4388 1.510966  736.9123       5.800042  730.9991       11.60008  742.8254       11.60008  270.3495 2.145387  272.5280 2.128237  -2.178436      3.021933 
1 1 1 12 6  9  o 450.6866 2.306900  2032.099       14.70206  2000.158       29.40411  2064.040       29.40411  447.1431 3.287998  454.2302 3.236698  -7.087097      4.613800 
1 1 1 12 6  10 o 279.5797 1.577263  781.7941       6.236257  780.1784       12.47251  783.4096       12.47251  279.2908 2.232891  279.8686 2.228280  -0.5778503     3.154526 
1 1 1 12 6  11 o 664.5931 3.302481  4420.845       31.03588  4345.767       62.07177  4495.921       62.07177  658.9448 4.709937  670.2415 4.630552  -11.29675      6.604962 
1 1 1 12 6  12 o 208.5668 1.839653  435.8756       5.412295  399.8959       10.82459  471.8553       10.82459  199.9413 2.706942  217.1922 2.491938  -17.25090      3.679306 
1 1 1 12 6  13 f 206.4193 1.623153  426.4889       4.733739  404.8398       9.467479  448.1381       9.467479  201.1753 2.353042  211.6633 2.236448  -10.48796      3.246307 
1 1 1 12 6  14 o 267.9942 1.825379  718.7366       6.914814  692.7738       13.82963  744.6996       13.82963  263.1503 2.627705  272.8381 2.534402  -9.687866      3.650757 
1 1 1 12 6  15 o 137.8367 1.284775  190.0443       2.504197  192.9686       5.008393  187.1200       5.008393  138.8975 1.802910  136.7760 1.830875  2.121536       2.569550 
1 1 1 12 6  16 o 120.7060 1.281165  146.0027       2.181074  133.6110       4.362149  158.3945       4.362149  115.5730 1.887183  125.8391 1.733226  -10.26605      2.562329 
1 1 1 12 6  17 o 179.9055 1.346367  323.8007       3.425095  318.1137       6.850189  329.4876       6.850189  178.3250 1.920704  181.4861 1.887250  -3.161072      2.692734 
1 1 1 12 6  18 o 142.0626 1.387023  202.2745       2.778851  219.6908       5.557701  184.8582       5.557701  148.1924 1.875164  135.9328 2.044282  12.25958       2.774045 
1 1 1 12 6  19 o 38.80147 3.534319  15.18674       1.922577  12.89257       3.845154  17.48091       3.845154  35.84518 5.363557  41.75776 4.604118  -5.912579      7.068638 
1 1 1 12 6  20 o 112.2667 1.600284  126.2600       2.536509  134.6773       5.073017  117.8427       5.073017  116.0155 2.186353  108.5179 2.337411  7.497620       3.200567 
1 1 1 12 6  21 o 375.6611 2.320356  1413.498       12.32711  1405.969       24.65422  1421.026       24.65422  374.6591 3.290220  376.6632 3.272715  -2.004089      4.640713 
1 1 1 12 6  22 o 201.8448 1.579095  407.7317       4.507554  407.3278       9.015107  408.1356       9.015107  201.7448 2.234285  201.9449 2.232071  -0.2001038     3.158191 
1 1 1 12 6  23 o 220.8727 1.748777  488.3830       5.460764  502.5842       10.92153  474.1817       10.92153  224.0875 2.436889  217.6579 2.508874  6.429596       3.497553 
1 1 1 12 6  24 o 189.6202 1.626694  359.9095       4.362149  361.8968       8.724298  357.9224       8.724298  190.1442 2.294127  189.0962 2.306841  1.047989       3.253388 
1 1 1 12 6  25 o 137.6102 1.860749  189.7050       3.618968  197.3953       7.237936  182.0147       7.237936  140.4044 2.577531  134.8160 2.684376  5.588470       3.721498 
1 1 1 12 6  26 o 101.3194 2.492360  102.9306       3.570500  105.3378       7.140999  100.5233       7.140999  102.5074 3.483164  100.1315 3.565811  2.375900       4.984721 
1 1 1 12 6  27 o 59.82417 4.521107  36.49665       3.764373  29.11330       7.528745  43.87999       7.528745  53.65330 7.016107  65.99504 5.704024  -12.34174      9.042214 
1 1 1 12 6  28 o 58.25761 4.994124  34.46098       4.103651  31.60134       8.207302  37.32061       8.207302  55.80331 7.353777  60.71191 6.759220  -4.908600      9.988248 
1 1 1 12 6  29 o 139.0248 2.591266  194.2287       5.089174  204.6333       10.17835  183.8242       10.17835  142.7668 3.564677  135.2828 3.761877  7.483932       5.182532 
1 1 1 12 6  30 o 58.99319 5.930681  37.53064       4.539866  51.57030       9.079732  23.49098       9.079732  71.25579 6.371224  46.73059 10.00497  24.52520       11.86136 
1 1 1 12 6  31 o 91.96284 5.069163  86.59673       6.591691  84.88419       13.18338  88.30927       13.18338  91.03175 7.241092  92.89395 7.095932  -1.862206      10.13833 
1 1 1 12 6  32 o 120.9430 4.433349  149.4117       7.577214  142.9492       15.15443  155.8741       15.15443  118.2713 6.406640  123.6147 6.129705  -5.343391      8.866697 
1 1 1 12 6  33 o 24.77299 11.81274  -17.06085      16.09148  -17.06085      16.09148  ?              ?         24.77299 11.81274  ?        ?         ?              ?        
1 1 1 12 6  34 o 103.0283 5.791958  111.4610       8.433488  106.9857       16.86698  115.9362       16.86698  100.8564 8.361876  105.2001 8.016616  -4.343704      11.58392 
1 1 1 12 6  35 o 62.36866 15.48963  48.50064       19.25808  48.50064       19.25808  ?              ?         62.36866 15.48963  ?        ?         ?              ?        
1 1 1 12 6  36 o 60.75475 16.69724  49.04994       20.90600  49.04994       20.90600  ?              ?         60.75475 16.69724  ?        ?         ?              ?        
1 1 1 12 7  0  o 71.82415 2.616883  51.79648       3.748217  51.79648       3.748217  51.79648       3.748217  71.82415 2.616883  71.82415 2.616883  0.000000       0.000000 
1 1 1 12 7  1  o 252.5049 1.453894  638.1177       5.186110  603.6568       10.37222  672.5787       10.37222  245.6811 2.110912  259.3287 1.999821  -13.64763      2.907788 
1 1 1 12 7  2  o 622.3538 3.078426  3875.107       27.09379  3842.762       54.18758  3907.451       54.18758  619.7552 4.371692  624.9524 4.335337  -5.197144      6.156853 
1 1 1 12 7  3  o 325.8179 1.749782  1061.796       8.061898  1045.882       16.12379  1077.709       16.12379  323.3757 2.493043  328.2600 2.455949  -4.884247      3.499564 
1 1 1 12 7  4  o 55.94273 1.618563  31.63366       1.260176  25.17121       2.520353  38.09610       2.520353  50.16679 2.511973  61.71867 2.041807  -11.55189      3.237127 
1 1 1 12 7  5  o 409.0943 2.130756  1674.031       12.32711  1687.635       24.65422  1660.428       24.65422  410.7569 3.001072  407.4317 3.025565  3.325226       4.261511 
1 1 1 12 7  6  o 197.6182 1.301554  391.8987       3.618968  437.4750       7.237936  346.3223       7.237936  209.1496 1.730325  186.0867 1.944775  23.06287       2.603108 
1 1 1 12 7  7  o 198.8798 1.258103  395.5984       3.538188  389.3299       7.076375  401.8670       7.076375  197.3038 1.793268  200.4558 1.765072  -3.151932      2.516205 
1 1 1 12 7  8  o 277.7766 1.599844  771.7449       6.284725  769.0630       12.56945  774.4268       12.56945  277.2938 2.266450  278.2593 2.258586  -0.9654846     3.199689 
1 1 1 12 7  9  o 71.46778 1.346017  51.16639       1.357113  55.28620       2.714226  47.04658       2.714226  74.35007 1.825302  68.58549 1.978717  5.764572       2.692034 
1 1 1 12 7  10 o 224.7668 1.393877  505.5730       4.426773  530.1142       8.853546  481.0319       8.853546  230.2260 1.922795  219.3075 2.018523  10.91849       2.787755 
1 1 1 12 7  11 o 298.5413 1.795074  891.6395       7.577214  870.4264       15.15443  912.8524       15.15443  294.9886 2.568647  302.0941 2.508230  -7.105530      3.590148 
1 1 1 12 7  12 o 203.9128 1.524051  415.9390       4.394461  408.4264       8.788922  423.4516       8.788922  202.0706 2.174715  205.7549 2.135775  -3.684219      3.048101 
1 1 1 12 7  13 o 202.7148 1.432238  411.1891       4.103651  395.2430       8.207302  427.1351       8.207302  198.7817 2.064401  206.6480 1.985817  -7.866241      2.864476 
1 1 1 12 7  14 o 310.0832 1.982229  962.0477       8.691985  974.6656       17.38397  949.4297       17.38397  312.1178 2.784841  308.0486 2.821628  4.069183       3.964458 
1 1 1 12 7  15 o 179.7783 1.379679  323.4130       3.505875  335.6593       7.011751  311.1666       7.011751  183.1842 1.913852  176.3723 1.987769  6.811905       2.759358 
1 1 1 12 7  16 o 231.1748 1.571799  534.7349       5.137642  522.2623       10.27528  547.2073       10.27528  228.4772 2.248646  233.8724 2.196771  -5.395264      3.143599 
1 1 1 12 7  17 o 172.3327 1.433070  297.2723       3.489719  311.2312       6.979438  283.3135       6.979438  176.3827 1.978493  168.2827 2.073724  8.099960       2.866141 
1 1 1 12 7  18 o 133.1888 1.365366  177.6041       2.568821  187.4108       5.137642  167.7973       5.137642  136.8703 1.876828  129.5073 1.983534  7.363052       2.730731 
1 1 1 12 7  19 o 264.2880 1.755094  699.0101       6.559380  689.5103       13.11876  708.5099       13.11876  262.4908 2.498899  266.0853 2.465142  -3.594482      3.510188 
1 1 1 12 7  20 o 156.6388 1.460285  245.6859       3.231221  232.2925       6.462442  259.0793       6.462442  152.3635 2.120732  160.9140 2.008042  -8.550491      2.920571 
1 1 1 12 7  21 o 196.2559 1.583372  385.4686       4.394461  381.7688       8.788922  389.1683       8.788922  195.3133 2.249955  197.1985 2.228446  -1.885162      3.166744 
1 1 1 12 7  22 o 258.0556 1.798081  666.7625       6.559380  644.9518       13.11876  688.5733       13.11876  253.8296 2.584166  262.2816 2.500892  -8.451950      3.596161 
1 1 1 12 7  23 o 159.9145 1.700243  255.9612       3.845154  255.7512       7.690307  256.1712       7.690307  159.8488 2.405494  159.9801 2.403519  -0.1313477     3.400486 
1 1 1 12 7  24 o 214.8494 1.760044  462.1454       5.347671  465.3928       10.69534  458.8981       10.69534  215.6051 2.480308  214.0937 2.497818  1.511475       3.520089 
1 1 1 12 7  25 o 107.6347 2.212174  116.2432       3.360470  107.6966       6.720941  124.7898       6.720941  103.6645 3.241678  111.6049 3.011043  -7.940369      4.424348 
1 1 1 12 7  26 o 55.09943 4.334459  30.89048       3.328158  36.90055       6.656316  24.88040       6.656316  60.55328 5.496248  49.64559 6.703834  10.90769       8.668918 
1 1 1 12 7  27 f 129.4065 2.445478  167.9589       4.475242  166.1817       8.950483  169.7361       8.950483  128.7198 3.476730  130.0932 3.440028  -1.373337      4.890956 
1 1 1 12 7  28 o 32.25304 6.885361  9.871381       3.796685  17.22241       7.593370  2.520353       7.593370  40.19651 9.569818  24.30958 9.902088  15.88694       13.77072 
1 1 1 12 7  29 o 234.8499 2.116654  553.2820       7.027907  568.8242       14.05581  537.7398       14.05581  238.1589 2.950932  231.5409 3.035276  6.617935       4.233309 
1 1 1 12 7  30 o 56.26277 7.243466  33.55624       5.622325  30.08267       11.24465  37.02979       11.24465  52.70395 11.02450  59.82158 9.398489  -7.117630      14.48693 
1 1 1 12 7  31 o 152.6345 3.443949  235.7338       7.431809  242.3093       14.86362  229.1582       14.86362  154.7885 4.801268  150.4804 4.938721  4.308044       6.887898 
1 1 1 12 7  32 o 71.55875 6.372983  54.26836       6.300881  41.52119       12.60176  67.01553       12.60176  62.65197 10.05696  80.46554 7.830534  -17.81356      12.74597 
1 1 1 12 7  33 f 30.12678 13.20290  -0.9693664E-01 15.18674  -0.9693664E-01 15.18674  ?              ?         30.12678 13.20290  ?        ?         ?              ?        
1 1 1 12 7  34 o 23.68298 11.18491  -12.95720      14.08813  -12.95720      14.08813  ?              ?         23.68298 11.18491  ?        ?         ?              ?        
1 1 1 12 7  35 o 78.42596 11.10365  68.27570       17.41628  68.27570       17.41628  ?              ?         78.42596 11.10365  ?        ?         ?              ?        
1 1 1 12 7  36 o 28.63214 13.43455  -11.30927      19.61351  -11.30927      19.61351  ?              ?         28.63214 13.43455  ?        ?         ?              ?        
1 1 1 12 8  0  o 303.5411 3.306179  921.8351       20.06589  921.8351       20.06589  921.8351       20.06589  303.5411 3.306179  303.5411 3.306179  0.000000       0.000000 
1 1 1 12 8  1  o 446.1671 2.293333  1992.193       14.45972  1903.965       28.91943  2080.422       28.91943  436.2797 3.314322  456.0545 3.170611  -19.77478      4.586666 
1 1 1 12 8  2  o 532.3142 2.676277  2834.750       20.14667  2857.886       40.29333  2811.615       40.29333  534.4872 3.769345  530.1411 3.800246  4.346130       5.352553 
1 1 1 12 8  3  o 389.6479 2.034990  1518.739       11.21234  1546.236       22.42468  1491.241       22.42468  393.1764 2.851732  386.1194 2.903853  7.057037       4.069981 
1 1 1 12 8  4  o 367.2588 1.959766  1349.132       10.17835  1361.637       20.35670  1336.627       20.35670  368.9612 2.758650  365.5563 2.784345  3.404907       3.919531 
1 1 1 12 8  5  o 188.6210 1.224988  356.1129       3.263534  335.4654       6.527067  376.7604       6.527067  183.1477 1.781914  194.0943 1.681417  -10.94658      2.449975 
1 1 1 12 8  6  o 217.7235 1.322428  474.1333       4.071339  465.4251       8.142678  482.8414       8.142678  215.7237 1.887294  219.7233 1.852939  -3.999634      2.644855 
1 1 1 12 8  7  o 442.0467 2.302701  1954.840       14.39509  1942.740       28.79018  1966.941       28.79018  440.6780 3.266578  443.4154 3.246412  -2.737457      4.605402 
1 1 1 12 8  8  o 206.3269 1.256892  425.7618       3.667436  423.1607       7.334872  428.3630       7.334872  205.6965 1.782936  206.9572 1.772075  -1.260696      2.513784 
1 1 1 12 8  9  o 452.7955 2.353972  2051.099       15.07365  2050.986       30.14730  2051.212       30.14730  452.7831 3.329111  452.8080 3.328927  -0.2496338E-01 4.707944 
1 1 1 12 8  10 o 119.1873 1.290776  142.5453       2.164918  158.8792       4.329836  126.2115       4.329836  126.0394 1.717651  112.3351 1.927197  13.70435       2.581553 
1 1 1 12 8  11 o 122.3980 2.014650  150.2679       3.473563  134.9035       6.947125  165.6324       6.947125  116.1215 2.991317  128.6744 2.699498  -12.55286      4.029301 
1 1 1 12 8  12 o 38.46339 2.708655  15.49371       1.373269  21.87537       2.746538  9.112044       2.746538  46.75915 2.936899  30.16763 4.552128  16.59152       5.417310 
1 1 1 12 8  13 o 287.4424 1.884728  826.8534       7.657995  855.7567       15.31599  797.9501       15.31599  292.4700 2.618387  282.4147 2.711613  10.05530       3.769456 
1 1 1 12 8  14 o 549.7428 3.339524  3027.105       25.96286  3008.009       51.92573  3046.202       51.92573  548.0059 4.737698  551.4797 4.707855  -3.473816      6.679048 
1 1 1 12 8  15 o 157.0148 1.289331  246.8007       2.859631  233.0034       5.719262  260.5980       5.719262  152.6212 1.873679  161.4085 1.771674  -8.787277      2.578663 
1 1 1 12 8  16 o 84.26801 1.507750  71.13534       1.793328  76.25682       3.586656  66.01385       3.586656  87.30682 2.054053  81.22920 2.207738  6.077614       3.015500 
1 1 1 12 8  17 f 262.6165 1.796700  690.1727       6.672472  681.4969       13.34494  698.8486       13.34494  260.9647 2.556848  264.2684 2.524885  -3.303650      3.593399 
1 1 1 12 8  18 o 218.9027 1.551277  479.7232       4.798364  457.1209       9.596727  502.3257       9.596727  213.7401 2.244953  224.0654 2.141502  -10.32533      3.102554 
1 1 1 12 8  19 o 127.3181 1.391178  162.2073       2.504197  157.8129       5.008393  166.6018       5.008393  125.5924 1.993908  129.0439 1.940577  -3.451561      2.782357 
1 1 1 12 8  20 o 105.7225 1.614056  112.5434       2.391104  95.03022       4.782208  130.0567       4.782208  97.43983 2.453928  114.0051 2.097365  -16.56528      3.228112 
1 1 1 12 8  21 o 108.5156 1.526512  117.8427       2.342635  117.3580       4.685271  118.3273       4.685271  108.2923 2.163252  108.7390 2.154366  -0.4466476     3.053024 
1 1 1 12 8  22 o 136.3208 1.711130  186.1022       3.295846  195.2304       6.591691  176.9740       6.591691  139.6688 2.359758  132.9727 2.478588  6.696106       3.422259 
1 1 1 12 8  23 o 216.2359 1.653663  468.0424       5.056861  471.4675       10.11372  464.6173       10.11372  217.0279 2.330052  215.4439 2.347182  1.583969       3.307326 
1 1 1 12 8  24 o 285.0104 1.795845  813.3630       7.237936  824.3492       14.47587  802.3769       14.47587  286.9378 2.522476  283.0831 2.556824  3.854675       3.591690 
1 1 1 12 8  25 o 66.34550 3.562306  44.51007       3.312002  51.37642       6.624004  37.64373       6.624004  71.52019 4.630863  61.17081 5.414351  10.34938       7.124611 
1 1 1 12 8  26 o 179.6037 1.806573  323.0575       4.588334  318.6307       9.176668  327.4843       9.176668  178.3713 2.572350  180.8361 2.537289  -2.464752      3.613145 
1 1 1 12 8  27 o 46.22777 6.076822  22.58624       3.828998  28.98405       7.657995  16.18842       7.657995  53.47191 7.160765  38.98362 9.820107  14.48829       12.15364 
1 1 1 12 8  28 o 69.69147 4.626265  50.22934       4.410617  35.80193       8.821234  64.65674       8.821234  59.34055 7.432720  80.04238 5.510353  -20.70183      9.252530 
1 1 1 12 8  29 o 20.53816 6.385782  -5.363828      3.958246  3.295846       7.916492  -14.02350      7.916492  25.24847 10.17765  15.82785 7.715464  9.420618       12.77156 
1 1 1 12 8  30 o 192.4058 2.899603  373.0122       7.884180  356.7268       15.76836  389.2975       15.76836  188.1738 4.189840  196.6378 4.009492  -8.464081      5.799206 
1 1 1 12 8  31 o 39.68470 12.55766  17.09316       11.14771  17.09316       11.14771  ?              ?         39.68470 12.55766  ?        ?         ?              ?        
1 1 1 12 8  32 o 30.52264 12.58252  4.976081       12.40789  4.976081       12.40789  ?              ?         30.52264 12.58252  ?        ?         ?              ?        
1 1 1 12 8  33 o 38.25666 13.67595  15.38061       13.28032  15.38061       13.28032  ?              ?         38.25666 13.67595  ?        ?         ?              ?        
1 1 1 12 8  34 o 37.69636 14.55918  14.12044       15.60680  14.12044       15.60680  ?              ?         37.69636 14.55918  ?        ?         ?              ?        
1 1 1 12 8  35 o 74.30990 12.15351  62.87957       18.06253  62.87957       18.06253  ?              ?         74.30990 12.15351  ?        ?         ?              ?        
1 1 1 12 8  36 o 32.04675 14.12166  2.843475       17.57784  2.843475       17.57784  ?              ?         32.04675 14.12166  ?        ?         ?              ?        
1 1 1 12 8  37 o 68.95042 14.21659  60.97314       18.93496  60.97314       18.93496  ?              ?         68.95042 14.21659  ?        ?         ?              ?        
1 1 1 12 9  0  o 313.3352 3.316253  982.2913       20.77675  982.2913       20.77675  982.2913       20.77675  313.3352 3.316253  313.3352 3.316253  0.000000       0.000000 
1 1 1 12 9  1  o 105.9682 1.177103  112.4304       1.761016  104.8531       3.522031  120.0076       3.522031  102.3930 1.719860  109.5434 1.607596  -7.150459      2.354205 
1 1 1 12 9  2  o 253.4054 1.453588  642.8030       5.202266  604.4969       10.40453  681.1091       10.40453  245.8471 2.116058  260.9637 1.993483  -15.11655      2.907176 
1 1 1 12 9  3  f 105.3807 1.170995  111.0732       1.744860  108.7629       3.489719  113.3836       3.489719  104.2845 1.673173  106.4768 1.638722  -2.192360      2.341990 
1 1 1 12 9  4  o 411.3926 2.163375  1693.079       12.58561  1670.445       25.17121  1715.714       25.17121  408.6417 3.079864  414.1436 3.038948  -5.501923      4.326750 
1 1 1 12 9  5  o 404.0335 2.112545  1633.172       12.06861  1596.773       24.13722  1669.572       24.13722  399.5290 3.020710  408.5380 2.954098  -9.009033      4.225090 
1 1 1 12 9  6  o 382.7115 2.051180  1465.359       11.09925  1429.654       22.19849  1501.064       22.19849  378.0468 2.935945  387.3763 2.865236  -9.329498      4.102359 
1 1 1 12 9  7  o 163.3039 1.175663  266.7697       2.714226  274.8154       5.428452  258.7239       5.428452  165.7673 1.637371  160.8404 1.687527  4.926865       2.351326 
1 1 1 12 9  8  o 445.2867 2.558552  1984.164       16.10764  1931.010       32.21527  2037.317       32.21527  439.3182 3.666508  451.2551 3.569519  -11.93692      5.117104 
1 1 1 12 9  9  f 161.5945 1.251322  261.1635       2.859631  260.7273       5.719262  261.5997       5.719262  161.4595 1.771113  161.7294 1.768157  -0.2699280     2.502643 
1 1 1 12 9  10 o 176.1771 1.316651  310.4880       3.279690  302.7008       6.559380  318.2753       6.559380  173.9670 1.885236  178.3872 1.838523  -4.420120      2.633303 
1 1 1 12 9  11 o 166.1658 1.357149  276.5441       3.182753  296.8523       6.365506  256.2359       6.365506  172.2766 1.847467  160.0549 1.988538  12.22166       2.714299 
1 1 1 12 9  12 o 87.53263 1.410143  76.66073       1.744860  79.26186       3.489719  74.05959       3.489719  89.01844 1.960110  86.04682 2.027802  2.971619       2.820286 
1 1 1 12 9  13 o 211.7411 1.602602  448.5420       4.798364  440.4801       9.596727  456.6039       9.596727  209.8373 2.286707  213.6448 2.245955  -3.807449      3.205205 
1 1 1 12 9  14 o 289.1363 1.936410  836.6279       7.916492  817.8544       15.83298  855.4012       15.83298  285.8899 2.769071  292.3828 2.707578  -6.492920      3.872820 
1 1 1 12 9  15 o 53.29618 2.201661  28.93559       1.615611  21.35837       3.231221  36.51280       3.231221  46.18759 3.497933  60.40477 2.674641  -14.21718      4.403321 
1 1 1 12 9  16 o 208.2029 1.531231  433.7592       4.507554  422.9346       9.015107  444.5838       9.015107  205.6034 2.192354  210.8024 2.138283  -5.199066      3.062462 
1 1 1 12 9  17 o 95.86224 2.793421  92.17059       3.780529  98.39069       7.561058  85.95049       7.561058  99.10653 3.814612  92.61794 4.081854  6.488586       5.586841 
1 1 1 12 9  18 o 64.84912 3.929960  42.21591       3.602812  43.55687       7.205624  40.87495       7.205624  65.88303 5.468498  63.81521 5.645694  2.067814       7.859920 
1 1 1 12 9  19 o 136.1931 2.390791  185.7952       4.604490  188.3156       9.208981  183.2749       9.208981  137.1184 3.358040  135.2678 3.403981  1.850555       4.781581 
1 1 1 12 9  20 o 131.9155 2.229583  174.4860       4.152120  162.5628       8.304239  186.4092       8.304239  127.3963 3.259216  136.4348 3.043300  -9.038528      4.459166 
1 1 1 12 9  21 o 114.0081 2.485826  130.2505       4.006714  126.5346       8.013429  133.9664       8.013429  112.3784 3.565376  115.6378 3.464884  -3.259331      4.971653 
1 1 1 12 9  22 o 69.34805 4.272793  48.53295       4.168275  54.25220       8.336551  42.81368       8.336551  73.47165 5.673312  65.22446 6.390663  8.247185       8.545586 
1 1 1 12 9  23 o 147.9629 3.004246  219.7069       6.284725  213.8422       12.56945  225.5716       12.56945  145.9811 4.305165  149.9447 4.191363  -3.963623      6.008492 
1 1 1 12 9  24 o 118.7840 3.170650  141.8668       5.315359  131.4461       10.63072  152.2875       10.63072  114.3976 4.646392  123.1704 4.315453  -8.772804      6.341301 
1 1 1 12 9  25 o 114.8906 3.855433  133.8695       6.187789  157.7482       12.37558  109.9908       12.37558  125.2825 4.939069  104.4986 5.921407  20.78388       7.710867 
1 1 1 12 9  26 o 95.57982 2.885028  92.05750       3.877466  80.78053       7.754931  103.3344       7.754931  89.68058 4.323640  101.4791 3.820951  -11.79848      5.770055 
1 1 1 12 9  27 o 42.37943 5.668021  19.25808       3.263534  27.04532       6.527067  11.47084       6.527067  51.72223 6.309732  33.03664 9.417704  18.68559       11.33604 
1 1 1 12 9  28 o 146.8320 2.498660  216.5080       5.186110  208.9308       10.37222  224.0852       10.37222  144.2518 3.595179  149.4122 3.471007  -5.160461      4.997320 
1 1 1 12 9  29 o 20.03732 6.423258  -7.981117      4.249056  1.227864       8.498112  -17.19010      8.498112  24.34433 10.24660  15.73032 7.748560  8.614017       12.84652 
1 1 1 12 9  30 o 72.72105 4.919694  54.72074       4.959925  42.55518       9.919850  66.88628       9.919850  64.35653 7.706950  81.08559 6.116900  -16.72906      9.839388 
1 1 1 12 9  31 o 72.11198 6.355813  56.40097       5.961604  36.70667       11.92321  76.09526       11.92321  58.08099 10.66259  86.14297 6.920592  -28.06199      12.71163 
1 1 1 12 9  32 o 53.85324 11.39061  32.34452       11.89089  32.34452       11.89089  ?              ?         53.85324 11.39061  ?        ?         ?              ?        
1 1 1 12 9  33 o 43.19025 14.00148  21.45531       13.79731  21.45531       13.79731  ?              ?         43.19025 14.00148  ?        ?         ?              ?        
1 1 1 12 9  34 o 72.65862 10.33957  57.64499       15.02518  57.64499       15.02518  ?              ?         72.65862 10.33957  ?        ?         ?              ?        
1 1 1 12 9  35 o 36.90431 14.86427  12.92488       16.86698  12.92488       16.86698  ?              ?         36.90431 14.86427  ?        ?         ?              ?        
1 1 1 12 9  36 o 64.87301 15.68928  55.67395       20.16282  55.67395       20.16282  ?              ?         64.87301 15.68928  ?        ?         ?              ?        
1 1 1 12 9  37 o 44.18623 16.48825  27.40076       19.54889  27.40076       19.54889  ?              ?         44.18623 16.48825  ?        ?         ?              ?        
1 1 1 12 10 0  o 162.9121 2.411030  265.6064       7.851868  265.6064       7.851868  265.6064       7.851868  162.9121 2.411030  162.9121 2.411030  0.000000       0.000000 
1 1 1 12 10 1  o 353.4583 1.902083  1250.370       9.499791  1309.808       18.99958  1190.931       18.99958  361.8664 2.625220  345.0502 2.753162  16.81622       3.804166 
1 1 1 12 10 2  o 570.9161 2.811478  3261.417       22.69933  3237.361       45.39866  3285.474       45.39866  568.8093 3.990675  573.0229 3.961330  -4.213684      5.622955 
1 1 1 12 10 3  o 562.3553 2.807609  3164.384       22.32774  3197.326       44.65548  3131.441       44.65548  565.2842 3.949825  559.4263 3.991185  5.857910       5.615218 
1 1 1 12 10 4  o 302.4387 1.682256  915.3727       7.189467  873.1083       14.37893  957.6371       14.37893  295.4514 2.433384  309.4260 2.323486  -13.97452      3.364512 
1 1 1 12 10 5  o 80.99147 1.319737  65.86845       1.502518  74.18884       3.005036  57.54805       3.005036  86.12806 1.744516  75.85488 1.980780  10.27318       2.639474 
1 1 1 12 10 6  o 139.1893 1.091797  193.7764       2.148762  189.6404       4.297524  197.9123       4.297524  137.7036 1.560426  140.6750 1.527465  -2.971466      2.183593 
1 1 1 12 10 7  o 184.3946 1.345911  341.3624       3.489719  299.3403       6.979438  383.3844       6.979438  173.0000 2.017178  195.7892 1.782386  -22.78917      2.691822 
1 1 1 12 10 8  o 48.19374 2.111421  23.24864       1.437894  24.33110       2.875787  22.16618       2.875787  49.31676 2.915628  47.07071 3.054752  2.246056       4.222842 
1 1 1 12 10 9  o 284.3707 1.776587  809.2271       7.140999  779.0152       14.28200  839.4390       14.28200  279.0587 2.558960  289.6828 2.465110  -10.62415      3.553174 
1 1 1 12 10 10 o 291.8307 2.373108  852.4285       9.790600  826.2233       19.58120  878.6337       19.58120  287.3409 3.407311  296.3205 3.304057  -8.979584      4.746216 
1 1 1 12 10 11 o 225.5303 1.565705  508.9012       4.992237  523.5225       9.984474  494.2799       9.984474  228.7718 2.182190  222.2887 2.245835  6.483078       3.131410 
1 1 1 12 10 12 f 186.6817 1.475584  348.7296       3.893622  361.7352       7.787243  335.7239       7.787243  190.1651 2.047495  183.1983 2.125359  6.966766       2.951167 
1 1 1 12 10 13 o 51.33240 2.114928  26.56064       1.518674  31.05204       3.037348  22.06924       3.037348  55.70721 2.726171  46.95758 3.234140  8.749638       4.229855 
1 1 1 12 10 14 o 230.8266 1.709321  533.4908       5.573857  562.0710       11.14771  504.9106       11.14771  237.0174 2.351666  224.6357 2.481287  12.38168       3.418643 
1 1 1 12 10 15 o 225.9579 1.982237  511.0338       6.333194  500.0638       12.66639  522.0038       12.66639  223.5304 2.833258  228.3853 2.773030  -4.854889      3.964473 
1 1 1 12 10 16 o 125.1361 1.904676  157.0374       3.360470  142.9492       6.720941  171.1255       6.720941  119.5070 2.811944  130.7652 2.569850  -11.25824      3.809352 
1 1 1 12 10 17 o 204.4031 2.012887  418.3140       5.816198  404.3228       11.63240  432.3051       11.63240  200.9806 2.893910  207.8255 2.798597  -6.844894      4.025774 
1 1 1 12 10 18 o 167.1557 1.842434  280.0661       4.345993  258.8531       8.691985  301.2791       8.691985  160.8104 2.702558  173.5009 2.504882  -12.69055      3.684868 
1 1 1 12 10 19 o 147.9259 1.877993  219.1576       3.925934  209.6093       7.851868  228.7058       7.851868  144.6985 2.713182  151.1533 2.597320  -6.454758      3.755985 
1 1 1 12 10 20 f 152.6234 2.306866  233.4234       4.976081  223.9236       9.952163  242.9232       9.952163  149.5112 3.328233  155.7355 3.195213  -6.224319      4.613731 
1 1 1 12 10 21 o 87.24454 3.666939  76.41839       4.523710  77.90475       9.047421  74.93202       9.047421  88.09637 5.134956  86.39269 5.236218  1.703682       7.333877 
1 1 1 12 10 22 o 237.7258 2.538879  566.6755       8.530425  543.9761       17.06085  589.3748       17.06085  232.9516 3.661888  242.5001 3.517700  -9.548538      5.077759 
1 1 1 12 10 23 o 154.6819 2.799496  240.0151       6.123165  235.4914       12.24633  244.5388       12.24633  153.2196 3.996333  156.1441 3.921483  -2.924530      5.598991 
1 1 1 12 10 24 o 111.9791 3.101995  125.9045       4.911457  123.0772       9.822913  128.7319       9.822913  110.7167 4.436059  113.2415 4.337151  -2.524864      6.203990 
1 1 1 12 10 25 o 67.39355 6.502001  48.88838       5.622325  68.53421       11.24465  29.24255       11.24465  82.36332 6.826249  52.42379 11.06826  29.93953       13.00400 
1 1 1 12 10 26 o 202.7246 3.010691  413.0631       8.627361  398.3127       17.25472  427.8137       17.25472  199.0866 4.333472  206.3627 4.180678  -7.276138      6.021383 
1 1 1 12 10 27 o 98.72510 5.132340  101.6219       6.866345  134.4188       13.73269  68.82501       13.73269  115.3353 5.953377  82.11488 8.361876  33.22044       10.26468 
1 1 1 12 10 28 o 44.26918 10.07388  20.67982       7.237936  24.58959       14.47587  16.77004       14.47587  47.46904 14.17517  41.06933 14.31772  6.399704       20.14777 
1 1 1 12 10 29 o 81.75601 8.616734  74.72200       9.047421  105.7256       18.09484  43.71843       18.09484  101.1990 8.940230  62.31307 14.73312  38.88588       17.23347 
1 1 1 12 10 30 o 119.3214 5.940784  148.0384       9.952163  167.8620       19.90433  128.2149       19.90433  127.6282 7.797775  111.0146 8.964728  16.61358       11.88157 
1 1 1 12 10 31 o 146.5112 4.285995  219.6907       8.853546  239.0134       17.70709  200.3680       17.70709  153.1055 5.782645  139.9169 6.327717  13.18855       8.571989 
1 1 1 12 10 32 o 21.44350 9.904968  -6.720941      9.984474  -6.720941      9.984474  ?              ?         21.44350 9.904968  ?        ?         ?              ?        
1 1 1 12 10 33 o 63.53377 9.103642  43.03987       11.56777  43.03987       11.56777  ?              ?         63.53377 9.103642  ?        ?         ?              ?        
1 1 1 12 10 34 o 82.25835 8.249090  71.76543       13.57113  71.76543       13.57113  ?              ?         82.25835 8.249090  ?        ?         ?              ?        
1 1 1 12 10 35 o 55.83888 14.53136  39.13009       16.38229  39.13009       16.38229  ?              ?         55.83888 14.53136  ?        ?         ?              ?        
1 1 1 12 10 36 o 51.51126 16.57194  36.99749       19.35502  36.99749       19.35502  ?              ?         51.51126 16.57194  ?        ?         ?              ?        
1 1 1 12 11 0  o 445.4930 4.563297  1986.038       40.64877  1986.038       40.64877  1986.038       40.64877  445.4930 4.563297  445.4930 4.563297  0.000000       0.000000 
1 1 1 12 11 1  o 349.6876 1.829800  1223.260       9.047421  1249.319       18.09484  1197.200       18.09484  353.4137 2.560008  345.9614 2.615153  7.452332       3.659599 
1 1 1 12 11 2  o 250.3373 1.424607  627.0185       5.040706  651.2850       10.08141  602.7520       10.08141  255.1841 1.975322  245.4906 2.053320  9.693512       2.849213 
1 1 1 12 11 3  o 386.5295 2.048407  1494.634       11.19618  1519.191       22.39237  1470.076       22.39237  389.7062 2.872981  383.3529 2.920594  6.353241       4.096814 
1 1 1 12 11 4  o 211.5027 1.426378  447.4919       4.265213  459.8674       8.530425  435.1163       8.530425  214.4283 1.989109  208.5770 2.044910  5.851257       2.852755 
1 1 1 12 11 5  o 314.9519 1.868269  992.3243       8.320395  974.1486       16.64079  1010.500       16.64079  312.0664 2.666226  317.8373 2.617815  -5.770935      3.736538 
1 1 1 12 11 6  o 221.3017 1.483431  490.2571       4.636803  461.8385       9.273605  518.6757       9.273605  214.8809 2.157848  227.7225 2.036164  -12.84155      2.966862 
1 1 1 12 11 7  o 507.1406 2.820396  2574.120       20.22745  2596.577       40.45489  2551.663       40.45489  509.3546 3.971191  504.9265 4.006018  4.428131       5.640792 
1 1 1 12 11 8  o 141.2279 1.312055  199.6572       2.617289  188.2186       5.234579  211.0957       5.234579  137.1782 1.907948  145.2775 1.801579  -8.099319      2.624110 
1 1 1 12 11 9  o 435.5401 2.518249  1898.520       15.50986  1925.873       31.01973  1871.168       31.01973  438.6802 3.535574  432.4000 3.586925  6.280151       5.036498 
1 1 1 12 11 10 o 385.8973 2.389201  1490.336       13.03798  1470.432       26.07595  1510.240       26.07595  383.3183 3.401345  388.4762 3.356184  -5.157867      4.778402 
1 1 1 12 11 11 o 146.8663 1.293411  215.9910       2.681914  201.5636       5.363828  230.4184       5.363828  141.9546 1.889276  151.7780 1.766997  -9.823486      2.586821 
1 1 1 12 11 12 o 256.4714 1.759527  658.1353       6.381662  651.6080       12.76332  664.6622       12.76332  255.1989 2.500663  257.7438 2.475971  -2.544952      3.519055 
1 1 1 12 11 13 o 370.3259 2.366107  1372.897       12.39173  1368.713       24.78347  1377.082       24.78347  369.7610 3.351282  370.8909 3.341073  -1.129913      4.732215 
1 1 1 12 11 14 o 312.0074 2.138751  974.5202       9.435166  951.5624       18.87033  997.4780       18.87033  308.3283 3.060104  315.6864 2.988778  -7.358093      4.277503 
1 1 1 12 11 15 o 115.7823 2.401420  134.3703       3.925934  143.0462       7.851868  125.6945       7.851868  119.5289 3.284506  112.0357 3.504182  7.493225       4.802839 
1 1 1 12 11 16 o 318.3356 2.616602  1015.104       11.77780  1036.640       23.55560  993.5682       23.55560  321.7182 3.660907  314.9529 3.739544  6.765228       5.233204 
1 1 1 12 11 17 f 163.2982 2.134182  267.5936       4.911457  241.8569       9.822913  293.3303       9.822913  155.4180 3.160160  171.1785 2.869202  -15.76053      4.268364 
1 1 1 12 11 18 o 75.73006 3.758365  57.61268       4.022871  55.38313       8.045741  59.84222       8.045741  74.25802 5.417422  77.20209 5.210831  -2.944069      7.516730 
1 1 1 12 11 19 o 36.24933 7.358376  13.66807       3.974402  14.66974       7.948804  12.66639       7.948804  37.40767 10.30243  35.09098 10.50917  2.316685       14.71675 
1 1 1 12 11 20 o 166.4785 2.328240  278.2889       5.460764  250.4197       10.92153  306.1582       10.92153  158.1083 3.453813  174.8487 3.123136  -16.74046      4.656480 
1 1 1 12 11 21 f 232.8872 2.153718  543.2491       7.092531  533.9270       14.18506  552.5712       14.18506  230.8858 3.071879  234.8886 3.019530  -4.002823      4.307436 
1 1 1 12 11 22 o 91.32227 4.322023  84.22179       5.557701  75.25515       11.11540  93.18842       11.11540  86.41293 6.431562  96.23161 5.775339  -9.818680      8.644046 
1 1 1 12 11 23 o 61.67138 7.084412  40.08331       5.880823  50.43937       11.76165  29.72724       11.76165  70.51592 8.339709  52.82683 11.45447  17.68909       14.16882 
1 1 1 12 11 24 o 107.0343 4.159079  115.9039       6.252413  100.3941       12.50483  131.4138       12.50483  99.78899 6.265635  114.2795 5.471157  -14.49056      8.318157 
1 1 1 12 11 25 o 171.2110 2.437095  294.0896       5.896979  281.7302       11.79396  306.4491       11.79396  167.6016 3.518451  174.8204 3.373164  -7.218811      4.874190 
1 1 1 12 11 26 o 206.5450 2.498618  428.5408       7.286404  456.8301       14.57281  400.2514       14.57281  213.3932 3.414543  199.6968 3.648734  13.69646       4.997235 
1 1 1 12 11 27 o 77.91166 7.562804  65.49686       7.690307  42.94293       15.38061  88.05078       15.38061  62.98039 12.65597  92.84293 8.283136  -29.86253      15.12561 
1 1 1 12 11 28 o 115.6648 4.743169  136.1475       7.754931  140.9136       15.50986  131.3815       15.50986  117.7251 6.587325  113.6045 6.826255  4.120575       9.486339 
1 1 1 12 11 29 o 129.6909 4.324051  172.1110       7.851869  199.5602       15.70374  144.6618       15.70374  140.2735 5.597544  119.1084 6.592206  21.16510       8.648102 
1 1 1 12 11 30 o 36.27892 14.29270  10.33991       15.21905  10.33991       15.21905  ?              ?         36.27892 14.29270  ?        ?         ?              ?        
1 1 1 12 11 31 o 43.15001 15.89698  19.67814       18.06253  19.67814       18.06253  ?              ?         43.15001 15.89698  ?        ?         ?              ?        
1 1 1 12 11 32 o 114.9346 8.237271  138.4255       18.93496  138.4255       18.93496  ?              ?         114.9346 8.237271  ?        ?         ?              ?        
1 1 1 12 11 33 o 31.50630 14.67226  -10.40453      22.48930  -10.40453      22.48930  ?              ?         31.50630 14.67226  ?        ?         ?              ?        
1 1 1 12 11 34 o 125.7085 9.613328  171.9979       24.16954  171.9979       24.16954  ?              ?         125.7085 9.613328  ?        ?         ?              ?        
1 1 1 12 11 37 o 85.24266 9.628163  83.81788       16.41460  83.81788       16.41460  ?              ?         85.24266 9.628163  ?        ?         ?              ?        
1 1 1 12 12 0  o 275.6071 3.430465  760.1448       18.90265  760.1448       18.90265  760.1448       18.90265  275.6071 3.430465  275.6071 3.430465  0.000000       0.000000 
1 1 1 12 12 1  o 54.79393 1.876517  30.03420       1.454050  30.37348       2.908099  29.69492       2.908099  55.10352 2.638760  54.48433 2.668748  0.6191902      3.753035 
1 1 1 12 12 2  o 200.9557 1.364380  403.9027       3.877466  402.3194       7.754931  405.4860       7.754931  200.5617 1.933303  201.3496 1.925738  -0.7878723     2.728759 
1 1 1 12 12 3  o 363.4435 2.099792  1321.505       10.79228  1308.839       21.58456  1334.171       21.58456  361.7009 2.983758  365.1860 2.955283  -3.485138      4.199584 
1 1 1 12 12 4  o 142.9179 1.175820  204.3748       2.374948  212.9698       4.749896  195.7797       4.749896  145.9249 1.627514  139.9109 1.697471  6.013977       2.351640 
1 1 1 12 12 5  o 313.6198 1.843257  983.9714       8.174990  973.8578       16.34998  994.0853       16.34998  312.0074 2.620127  315.2323 2.593323  -3.224854      3.686514 
1 1 1 12 12 6  o 132.3260 1.200036  175.1322       2.245699  175.8754       4.491398  174.3890       4.491398  132.6068 1.693502  132.0452 1.700705  0.5616302      2.400072 
1 1 1 12 12 7  o 210.0789 1.453644  441.7887       4.313681  417.1507       8.627361  466.4268       8.627361  204.2149 2.112324  215.9429 1.997603  -11.72798      2.907289 
1 1 1 12 12 8  o 147.6649 1.336695  218.7537       2.778851  242.6647       5.557701  194.8426       5.557701  155.7613 1.784045  139.5685 1.991030  16.19278       2.673390 
1 1 1 12 12 9  o 91.67195 1.821031  84.12484       2.358792  80.06966       4.717583  88.18002       4.717583  89.46017 2.636695  93.88374 2.512460  -4.423576      3.642062 
1 1 1 12 12 10 o 49.48221 1.893678  24.70269       1.308645  29.17793       2.617289  20.22745       2.617289  54.00428 2.423224  44.96014 2.910678  9.044147       3.787355 
1 1 1 12 12 11 o 227.2547 1.613685  516.6885       5.186110  513.8611       10.37222  519.5158       10.37222  226.6327 2.288333  227.8768 2.275840  -1.244125      3.227370 
1 1 1 12 12 12 o 43.54016 2.327865  19.08036       1.421737  21.87537       2.843475  16.28536       2.843475  46.74985 3.041159  40.33047 3.525219  6.419376       4.655730 
1 1 1 12 12 13 o 162.8669 1.634613  265.4286       3.764373  270.9379       7.528745  259.9194       7.528745  164.5583 2.287562  161.1756 2.335572  3.382645       3.269226 
1 1 1 12 12 14 o 190.7137 1.618519  364.1102       4.362149  380.0886       8.724298  348.1318       8.724298  194.9028 2.238115  186.5246 2.338645  8.378220       3.237039 
1 1 1 12 12 15 f 107.6402 2.277982  116.9541       3.425095  95.93497       6.850189  137.9732       6.850189  97.87661 3.499401  117.4038 2.917363  -19.52718      4.555964 
1 1 1 12 12 16 o 233.0123 2.191928  543.6691       7.221780  531.9560       14.44356  555.3823       14.44356  230.4988 3.133109  235.5257 3.066239  -5.026855      4.383856 
1 1 1 12 12 17 o 265.7007 2.318618  707.3144       8.708141  732.7440       17.41628  681.8847       17.41628  270.4861 3.219442  260.9153 3.337536  9.570801       4.637235 
1 1 1 12 12 18 o 71.13269 3.353891  50.90789       3.360470  45.68947       6.720941  56.12632       6.720941  67.46459 4.981087  74.80078 4.492560  -7.336189      6.707781 
1 1 1 12 12 19 o 80.45690 3.195465  66.28851       3.522031  47.46664       7.044063  85.11037       7.044063  68.76004 5.122207  92.15376 3.821907  -23.39372      6.390929 
1 1 1 12 12 20 o 83.95737 3.791167  71.41000       4.442930  58.25892       8.885859  84.56107       8.885859  76.12538 5.836331  91.78937 4.840353  -15.66399      7.582334 
1 1 1 12 12 21 o 199.9071 2.319138  400.9623       6.543223  371.6228       13.08645  430.3017       13.08645  192.5688 3.397862  207.2454 3.157235  -14.67656      4.638276 
1 1 1 12 12 22 o 213.5895 2.396250  457.2663       7.237936  453.2758       14.47587  461.2568       14.47587  212.6554 3.403599  214.5237 3.373956  -1.868332      4.792501 
1 1 1 12 12 23 o 41.50735 7.248957  17.12547       4.976081  30.89048       9.952163  3.360470       9.952163  55.12317 9.027205  27.89153 11.34456  27.23164       14.49791 
1 1 1 12 12 24 o 46.67852 9.102292  23.29710       6.236257  20.22745       12.47251  26.36677       12.47251  43.82787 13.17198  49.52917 12.56606  -5.701305      18.20458 
1 1 1 12 12 25 o 95.78949 5.068979  93.02686       6.866345  94.22241       13.73269  91.83131       13.73269  96.41354 7.121765  95.16544 7.215168  1.248108       10.13796 
1 1 1 12 12 26 o 174.5233 2.672498  306.0290       6.591691  293.2010       13.18338  318.8569       13.18338  170.8481 3.858217  178.1984 3.699075  -7.350281      5.344997 
1 1 1 12 12 27 o 114.0242 4.399276  132.0277       7.076375  142.6261       14.15275  121.4293       14.15275  118.6717 5.962986  109.3768 6.469722  9.294868       8.798552 
1 1 1 12 12 28 o 143.3762 4.401753  208.9146       8.918171  199.4956       17.83634  218.3336       17.83634  140.0915 6.365962  146.6609 6.080809  -6.569427      8.803506 
1 1 1 12 12 29 o 70.86583 6.693541  52.49119       6.704784  50.63324       13.40957  54.34914       13.40957  69.55493 9.639553  72.17672 9.289401  -2.621788      13.38708 
1 1 1 12 12 30 o 28.76455 12.93920  -4.459085      15.60680  -4.459085      15.60680  ?              ?         28.76455 12.93920  ?        ?         ?              ?        
1 1 1 12 12 31 o 30.86204 13.43482  0.8724298      15.50986  0.8724298      15.50986  ?              ?         30.86204 13.43482  ?        ?         ?              ?        
1 1 1 12 12 32 o 35.24691 15.13678  5.493076       19.19345  5.493076       19.19345  ?              ?         35.24691 15.13678  ?        ?         ?              ?        
1 1 1 12 12 33 o 55.36987 18.36001  41.32732       23.71717  41.32732       23.71717  ?              ?         55.36987 18.36001  ?        ?         ?              ?        
1 1 1 12 12 34 f 79.55155 16.07862  80.94209       24.68653  80.94209       24.68653  ?              ?         79.55155 16.07862  ?        ?         ?              ?        
1 1 1 12 13 0  o 506.3056 5.611288  2566.753       56.80487  2566.753       56.80487  2566.753       56.80487  506.3056 5.611288  506.3056 5.611288  0.000000       0.000000 
1 1 1 12 13 1  o 65.46397 1.664014  42.97524       1.534830  38.71003       3.069660  47.24046       3.069660  62.20629 2.467323  68.72164 2.233402  -6.515354      3.328027 
1 1 1 12 13 2  o 303.3871 1.815469  920.9628       7.787243  945.6492       15.57449  896.2761       15.57449  307.4556 2.532803  299.3187 2.601657  8.136963       3.630937 
1 1 1 12 13 3  o 242.3493 1.546860  587.6784       5.299203  567.2410       10.59841  608.1158       10.59841  238.1328 2.225315  246.5658 2.149204  -8.433060      3.093720 
1 1 1 12 13 4  o 328.2095 1.938769  1077.709       8.998951  1076.449       17.99790  1078.969       17.99790  328.0175 2.743436  328.4015 2.740228  -0.3839722     3.877537 
1 1 1 12 13 5  o 327.7518 1.939623  1075.318       8.982796  1024.394       17.96559  1126.242       17.96559  319.9832 2.807271  335.5205 2.677271  -15.53738      3.879246 
1 1 1 12 13 6  o 382.5457 2.210330  1464.535       11.95552  1430.720       23.91104  1498.350       23.91104  378.1260 3.161782  386.9654 3.089558  -8.839386      4.420660 
1 1 1 12 13 7  f 52.90401 2.102931  28.07932       1.567142  25.20353       3.134285  30.95510       3.134285  50.18608 3.122664  55.62193 2.817490  -5.435852      4.205863 
1 1 1 12 13 8  o 168.6557 1.321095  284.5575       3.150441  290.8099       6.300881  278.3051       6.300881  170.5093 1.847666  166.8021 1.888730  3.707199       2.642190 
1 1 1 12 13 9  o 307.6825 1.890489  947.4587       8.223458  919.9611       16.44692  974.9565       16.44692  303.2140 2.712097  312.1510 2.634449  -8.937012      3.780977 
1 1 1 12 13 10 o 253.3676 1.669986  642.7223       5.977760  676.1007       11.95552  609.3438       11.95552  259.9545 2.299541  246.7806 2.422297  13.17395       3.339972 
1 1 1 12 13 11 o 112.3613 1.313063  126.3892       2.084138  133.3202       4.168275  119.4583       4.168275  115.4455 1.805300  109.2771 1.907205  6.168457       2.626126 
1 1 1 12 13 12 o 152.2430 1.373231  231.8724       2.956567  230.2568       5.913135  233.4881       5.913135  151.7124 1.948798  152.7736 1.935261  -1.061203      2.746461 
1 1 1 12 13 13 o 219.0055 1.690403  480.0141       5.234579  469.4965       10.46916  490.5317       10.46916  216.6042 2.416656  221.4067 2.364237  -4.802444      3.380805 
1 1 1 12 13 14 o 231.8442 1.764107  537.9175       5.783886  543.2975       11.56777  532.5376       11.56777  233.0045 2.482307  230.6839 2.507277  2.320541       3.528213 
1 1 1 12 13 15 o 161.8451 1.892972  262.2944       4.329836  273.2967       8.659673  251.2921       8.659673  165.2441 2.620266  158.4461 2.732687  6.798050       3.785944 
1 1 1 12 13 16 o 123.3206 2.310013  152.4652       4.022871  143.0139       8.045741  161.9165       8.045741  119.4886 3.366739  127.1527 3.163812  -7.664017      4.620026 
1 1 1 12 13 17 o 275.6192 2.375175  761.0172       9.257448  750.9035       18.51490  771.1310       18.51490  273.7845 3.381290  277.4539 3.336571  -3.669434      4.750351 
1 1 1 12 13 18 o 122.7942 2.596012  151.1081       4.507554  153.9677       9.015107  148.2484       9.015107  123.9586 3.636339  121.6298 3.705963  2.328804       5.192025 
1 1 1 12 13 19 o 36.52009 5.920188  13.00567       3.683592  26.33446       7.367185  -0.3231221     7.367185  51.11766 7.206105  21.92252 9.395029  29.19514       11.84038 
1 1 1 12 13 20 o 141.1161 2.221655  199.7056       4.426773  186.8292       8.853546  212.5821       8.853546  136.5538 3.241780  145.6785 3.038728  -9.124710      4.443310 
1 1 1 12 13 21 o 196.9748 2.407255  388.9098       6.704784  381.2841       13.40957  396.5355       13.40957  195.0390 3.437663  198.9105 3.370755  -3.871414      4.814510 
1 1 1 12 13 22 o 149.0591 2.927736  222.9704       6.171633  221.6941       12.34327  224.2468       12.34327  148.6310 4.152318  149.4873 4.128534  -0.8562469     5.855471 
1 1 1 12 13 23 o 48.84722 8.346201  25.60743       5.767730  31.56903       11.53546  19.64583       11.53546  54.56600 10.95601  43.12844 12.59373  11.43756       16.69240 
1 1 1 12 13 24 o 30.74639 7.947182  7.884180       4.556022  10.27528       9.112044  5.493076       9.112044  32.93024 11.37106  28.56255 11.10540  4.367687       15.89436 
1 1 1 12 13 25 o 70.05419 7.479678  52.10345       7.027907  65.27068       14.05581  38.93621       14.05581  79.91698 8.794010  60.19141 12.10156  19.72557       14.95936 
1 1 1 12 13 26 o 79.79836 7.330050  70.31136       7.318716  38.22535       14.63743  102.3974       14.63743  59.26127 12.71662  100.3355 7.294248  -41.07419      14.66010 
1 1 1 12 13 27 o 78.43008 6.812531  68.19493       6.607848  100.3617       13.21570  36.02812       13.21570  99.33331 6.652197  57.52686 11.89078  41.80645       13.62506 
1 1 1 12 13 28 o 95.30736 6.743867  96.16115       8.837390  121.0092       17.67478  71.31306       17.67478  108.3431 8.156854  82.27159 10.74173  26.07154       13.48773 
1 1 1 12 13 29 o 57.59010 14.07123  37.93454       16.09148  37.93454       16.09148  ?              ?         57.59010 14.07123  ?        ?         ?              ?        
1 1 1 12 13 30 o 31.04874 13.17798  3.231221       14.24969  3.231221       14.24969  ?              ?         31.04874 13.17798  ?        ?         ?              ?        
1 1 1 12 13 31 o 58.26310 15.64066  41.23038       18.61184  41.23038       18.61184  ?              ?         58.26310 15.64066  ?        ?         ?              ?        
1 1 1 12 13 32 o 75.00158 11.37366  62.42720       17.06085  62.42720       17.06085  ?              ?         75.00158 11.37366  ?        ?         ?              ?        
1 1 1 12 13 33 o 28.36483 13.78607  -29.27486      24.78347  -29.27486      24.78347  ?              ?         28.36483 13.78607  ?        ?         ?              ?        
1 1 1 12 14 0  o 348.4021 4.095918  1215.004       28.53168  1215.004       28.53168  1215.004       28.53168  348.4021 4.095918  348.4021 4.095918  0.000000       0.000000 
1 1 1 12 14 1  o 52.50830 2.176431  27.59464       1.615611  28.43475       3.231221  26.75451       3.231221  53.30829 3.030693  51.70832 3.124470  1.599968       4.352862 
1 1 1 12 14 2  o 249.0695 1.559481  620.5560       5.493076  620.9762       10.98615  620.1360       10.98615  249.1539 2.204692  248.9852 2.206186  0.1686707      3.118962 
1 1 1 12 14 3  o 76.03090 1.399152  57.87118       1.502518  61.23165       3.005036  54.51071       3.005036  78.24084 1.920376  73.82096 2.035354  4.419876       2.798305 
1 1 1 12 14 4  o 265.0896 1.603540  703.0976       6.010072  685.0189       12.02014  721.1763       12.02014  261.6797 2.296728  268.4995 2.238392  -6.819824      3.207080 
1 1 1 12 14 5  o 70.96477 1.630675  50.81096       1.615611  60.13303       3.231221  41.48888       3.231221  77.53288 2.083775  64.39667 2.508842  13.13621       3.261351 
1 1 1 12 14 6  o 199.1382 1.338091  396.9556       3.764373  418.0878       7.528745  375.8233       7.528745  204.4441 1.841272  193.8323 1.942077  10.61182       2.676182 
1 1 1 12 14 7  o 75.00962 1.722239  56.32018       1.825640  53.86446       3.651280  58.77591       3.651280  73.37268 2.488174  76.64656 2.381894  -3.273880      3.444478 
1 1 1 12 14 8  o 226.1381 2.015679  511.7770       6.446287  512.7302       12.89257  510.8238       12.89257  226.3489 2.847943  225.9274 2.853257  0.4215393      4.031359 
1 1 1 12 14 9  o 63.13984 2.017468  40.01868       1.793328  44.39698       3.586656  35.64037       3.586656  66.60698 2.692402  59.67269 3.005274  6.934288       4.034935 
1 1 1 12 14 10 o 144.0625 1.395672  207.6221       2.843475  207.5090       5.686950  207.7352       5.686950  144.0233 1.974316  144.1018 1.973241  -0.7849121E-01 2.791344 
1 1 1 12 14 11 o 64.82861 1.792024  42.24822       1.631767  36.57743       3.263534  47.91902       3.263534  60.45493 2.699146  69.20229 2.357967  -8.747360      3.584048 
1 1 1 12 14 12 o 169.6186 1.537714  288.1280       3.683592  270.7764       7.367185  305.4797       7.367185  164.5037 2.239216  174.7335 2.108120  -10.22981      3.075428 
1 1 1 12 14 13 o 128.1815 1.657279  164.9700       2.988880  184.1796       5.977760  145.7604       5.977760  135.6746 2.202976  120.6884 2.476526  14.98626       3.314557 
1 1 1 12 14 14 o 66.31570 2.395140  45.33403       2.148762  30.24423       4.297524  60.42384       4.297524  54.93844 3.911218  77.69295 2.765711  -22.75451      4.790280 
1 1 1 12 14 15 o 114.0409 2.153806  130.2344       3.473563  129.3781       6.947125  131.0907       6.947125  113.6655 3.055953  114.4163 3.035898  -0.7508469     4.307612 
1 1 1 12 14 16 o 89.01854 2.466981  79.45573       3.101973  74.96433       6.203945  83.94713       6.203945  86.49580 3.586269  91.54127 3.388606  -5.045464      4.933962 
1 1 1 12 14 17 o 106.2768 2.269104  113.1574       3.408938  109.3122       6.817877  117.0025       6.817877  104.4678 3.263148  108.0859 3.153917  -3.618065      4.538208 
1 1 1 12 14 18 o 255.3313 2.156672  652.8683       7.787243  645.7272       15.57449  660.0093       15.57449  253.9330 3.066654  256.7297 3.033246  -2.796753      4.313345 
1 1 1 12 14 19 o 132.2318 2.428030  175.2453       4.539866  178.6542       9.079732  171.8363       9.079732  133.5208 3.400120  130.9428 3.467061  2.578003       4.856061 
1 1 1 12 14 20 o 173.4505 2.397628  301.5376       5.880823  305.8997       11.76165  297.1754       11.76165  174.7080 3.366087  172.1931 3.415250  2.514923       4.795255 
1 1 1 12 14 21 o 28.80993 7.706203  6.220100       4.313681  7.076375       8.627361  5.363828       8.627361  29.59034 10.97099  28.02951 10.82495  1.560831       15.41241 
1 1 1 12 14 22 o 240.5827 2.607342  580.5375       8.869703  592.3798       17.73941  568.6950       17.73941  243.0439 3.649425  238.1215 3.724865  4.922409       5.214683 
1 1 1 12 14 23 o 107.8284 3.987867  117.6488       6.042384  102.4620       12.08477  132.8355       12.08477  100.7863 5.995244  114.8705 5.260171  -14.08418      7.975735 
1 1 1 12 14 24 o 72.18649 5.112233  52.86278       5.218422  52.02267       10.43684  53.70290       10.43684  71.60459 7.287833  72.76840 7.171275  -1.163811      10.22447 
1 1 1 12 14 25 o 33.04254 9.555120  4.814519       7.157156  0.9693664      14.31431  8.659673       14.31431  30.76887 13.13799  35.31621 13.87784  -4.547342      19.11024 
1 1 1 12 14 26 o 29.66250 8.844214  2.035670       6.365506  4.200588       12.73101  -0.1292489     12.73101  30.92668 12.74656  28.39832 12.26400  2.528366       17.68843 
1 1 1 12 14 27 o 53.61207 12.46079  31.76291       13.11876  31.76291       13.11876  ?              ?         53.61207 12.46079  ?        ?         ?              ?        
1 1 1 12 14 28 o 55.26471 11.91646  33.86320       12.79564  33.86320       12.79564  ?              ?         55.26471 11.91646  ?        ?         ?              ?        
1 1 1 12 14 29 o 113.1617 5.539945  133.2394       8.821234  148.0869       17.64247  118.3919       17.64247  119.7220 7.368098  106.6014 8.274968  13.12057       11.07989 
1 1 1 12 14 30 o 31.14763 13.80915  -1.454050      17.15779  -1.454050      17.15779  ?              ?         31.14763 13.80915  ?        ?         ?              ?        
1 1 1 12 14 31 o 98.05597 9.292698  102.7852       18.22409  102.7852       18.22409  ?              ?         98.05597 9.292698  ?        ?         ?              ?        
1 1 1 12 14 32 o 28.97626 13.66397  -14.86362      20.87369  -14.86362      20.87369  ?              ?         28.97626 13.66397  ?        ?         ?              ?        
1 1 1 12 14 33 o 39.52216 15.99873  15.99454       19.67814  15.99454       19.67814  ?              ?         39.52216 15.99873  ?        ?         ?              ?        
1 1 1 12 15 0  o 65.95435 3.748710  43.94461       4.911457  43.94461       4.911457  43.94461       4.911457  65.95435 3.748710  65.95435 3.748710  0.000000       0.000000 
1 1 1 12 15 1  o 188.7887 1.331374  356.5330       3.554343  361.5091       7.108687  351.5569       7.108687  190.1067 1.869658  187.4708 1.895945  2.635834       2.662748 
1 1 1 12 15 2  o 290.3591 1.711831  843.6073       7.027907  824.3169       14.05581  862.8976       14.05581  287.0373 2.448430  293.6809 2.393042  -6.643646      3.423661 
1 1 1 12 15 3  o 183.3252 1.277480  336.1762       3.312002  335.4331       6.624004  336.9194       6.624004  183.1225 1.808626  183.5279 1.804631  -0.4053955     2.554960 
1 1 1 12 15 4  o 156.8116 1.268183  246.0414       2.811163  254.4264       5.622325  237.6563       5.622325  159.4852 1.762647  154.1380 1.823795  5.347198       2.536366 
1 1 1 12 15 5  o 259.2136 1.640720  672.5949       6.010072  702.7260       12.02014  642.4637       12.02014  265.0256 2.267732  253.4016 2.371758  11.62404       3.281440 
1 1 1 12 15 6  o 124.4560 1.248919  154.9855       2.197231  149.7025       4.394461  160.2686       4.394461  122.3335 1.796098  126.5785 1.735864  -4.244919      2.497838 
1 1 1 12 15 7  o 358.1382 2.090169  1284.087       10.58225  1325.415       21.16450  1242.760       21.16450  363.9080 2.907947  352.3685 3.003177  11.53946       4.180338 
1 1 1 12 15 8  o 92.88013 1.427254  86.32208       1.874108  83.75326       3.748217  88.89090       3.748217  91.49726 2.048267  94.26299 1.988170  -2.765732      2.854509 
1 1 1 12 15 9  o 303.6598 1.896119  922.8206       8.142678  924.6140       16.28536  921.0273       16.28536  303.9550 2.678909  303.3645 2.684124  0.5905762      3.792238 
1 1 1 12 15 10 o 199.1519 1.457096  396.8263       4.103651  392.7550       8.207302  400.8976       8.207302  198.1298 2.071194  200.1741 2.050041  -2.044342      2.914191 
1 1 1 12 15 11 o 100.3027 1.539248  100.7333       2.181074  95.35334       4.362149  106.1133       4.362149  97.62086 2.234230  102.9846 2.117865  -5.363747      3.078496 
1 1 1 12 15 12 o 82.90579 1.692237  69.08351       1.971045  59.97147       3.942090  78.19555       3.942090  77.41037 2.546229  88.40121 2.229659  -10.99084      3.384473 
1 1 1 12 15 13 o 342.6365 2.260602  1175.712       10.95384  1168.377       21.90768  1183.047       21.90768  341.5662 3.206946  343.7069 3.186972  -2.140717      4.521204 
1 1 1 12 15 14 o 192.5080 2.108471  371.2996       5.735418  388.8775       11.47084  353.7218       11.47084  197.0735 2.910294  187.9426 3.051687  9.130981       4.216942 
1 1 1 12 15 15 o 277.9263 2.524347  774.0714       9.919850  756.0412       19.83970  792.1016       19.83970  274.6826 3.611386  281.1700 3.528061  -6.487427      5.048695 
1 1 1 12 15 16 o 190.8935 2.304060  364.9826       6.220101  363.5447       12.44020  366.4205       12.44020  190.5169 3.264856  191.2701 3.251998  -0.7532501     4.608121 
1 1 1 12 15 17 o 86.28436 2.886421  74.64121       3.522031  75.31978       7.044063  73.96265       7.044063  86.67757 4.063371  85.89115 4.100575  0.7864227      5.772841 
1 1 1 12 15 18 o 77.46088 3.318530  60.24612       3.635124  60.97314       7.270248  59.51910       7.270248  77.93016 4.664592  76.99159 4.721456  0.9385681      6.637060 
1 1 1 12 15 19 o 132.6384 2.816506  176.4731       5.283047  177.8788       10.56609  175.0676       10.56609  133.1682 3.967198  132.1085 3.999022  1.059723       5.633013 
1 1 1 12 15 20 o 159.5275 2.690577  255.5734       6.058540  237.4301       12.11708  273.7168       12.11708  153.8409 3.938186  165.2140 3.667085  -11.37315      5.381155 
1 1 1 12 15 21 o 294.2813 2.411002  868.1968       10.03294  882.8989       20.06589  853.4948       20.06589  296.7793 3.380608  291.7833 3.438491  4.995941       4.822004 
1 1 1 12 15 22 o 108.6332 3.778295  119.2967       5.767730  103.9161       11.53546  134.6773       11.53546  101.5540 5.679471  115.7123 4.984543  -14.15830      7.556590 
1 1 1 12 15 23 o 68.46754 6.183553  50.16471       5.476921  31.43978       10.95384  68.88964       10.95384  54.43017 10.43448  82.50492 6.638295  -28.07475      12.36711 
1 1 1 12 15 24 o 79.51710 5.003989  64.23668       5.622325  67.27403       11.24465  61.19933       11.24465  81.42697 6.904746  77.60722 7.244590  3.819748       10.00798 
1 1 1 12 15 25 o 153.8087 3.355127  239.1104       7.270248  262.9568       14.54050  215.2640       14.54050  161.5606 4.500012  146.0567 4.977689  15.50394       6.710253 
1 1 1 12 15 26 o 156.1621 3.921379  246.9299       8.659673  250.1288       17.31935  243.7310       17.31935  157.1864 5.509176  155.1379 5.581920  2.048447       7.842758 
1 1 1 12 15 27 f 33.97228 13.54826  8.045741       13.82963  8.045741       13.82963  ?              ?         33.97228 13.54826  ?        ?         ?              ?        
1 1 1 12 15 28 o 54.85011 13.19070  34.15401       14.31431  34.15401       14.31431  ?              ?         54.85011 13.19070  ?        ?         ?              ?        
1 1 1 12 15 29 o 32.20231 13.47943  4.846832       14.57281  4.846832       14.57281  ?              ?         32.20231 13.47943  ?        ?         ?              ?        
1 1 1 12 15 30 o 78.00999 11.30783  66.53085       17.64247  66.53085       17.64247  ?              ?         78.00999 11.30783  ?        ?         ?              ?        
1 1 1 12 15 31 o 67.06422 15.43857  55.60933       20.29207  55.60933       20.29207  ?              ?         67.06422 15.43857  ?        ?         ?              ?        
1 1 1 12 15 32 o 53.15395 17.26423  37.93454       20.97063  37.93454       20.97063  ?              ?         53.15395 17.26423  ?        ?         ?              ?        
1 1 1 12 16 0  f 238.9925 3.090519  571.7324       14.76668  571.7324       14.76668  571.7324       14.76668  238.9925 3.090519  238.9925 3.090519  0.000000       0.000000 
1 1 1 12 16 1  o 71.76677 1.744230  51.71569       1.761016  57.80655       3.522031  45.62484       3.522031  76.01028 2.316813  67.52326 2.608013  8.487015       3.488460 
1 1 1 12 16 2  o 170.0620 1.310793  289.4366       3.150441  301.5376       6.300881  277.3357       6.300881  173.6198 1.814564  166.5042 1.892109  7.115616       2.621587 
1 1 1 12 16 3  o 114.6084 1.242521  131.8500       2.003357  147.3760       4.006714  116.3240       4.006714  121.3819 1.650458  107.8349 1.857800  13.54701       2.485042 
1 1 1 12 16 4  f 256.9794 1.596869  660.9786       5.800042  686.9254       11.60008  635.0320       11.60008  262.0278 2.213522  251.9310 2.302234  10.09680       3.193738 
1 1 1 12 16 5  o 157.6140 1.319443  248.5455       2.940411  254.4587       5.880823  242.6324       5.880823  159.4899 1.843636  155.7382 1.888048  3.751663       2.638885 
1 1 1 12 16 6  o 166.1034 1.369116  276.0756       3.215065  267.8683       6.430130  284.2828       6.430130  163.6329 1.964804  168.5740 1.907213  -4.941071      2.738232 
1 1 1 12 16 7  o 78.33444 1.721071  61.40936       1.906421  62.45951       3.812841  60.35922       3.812841  79.00474 2.413046  77.66414 2.454699  1.340599       3.442141 
1 1 1 12 16 8  o 193.1784 1.557272  373.7069       4.249056  395.3076       8.498112  352.1062       8.498112  198.7693 2.137682  187.5876 2.265105  11.18176       3.114544 
1 1 1 12 16 9  o 42.03689 3.280451  18.07868       1.890265  23.16786       3.780529  12.98951       3.780529  48.09011 3.930672  35.98367 5.253118  12.10645       6.560902 
1 1 1 12 16 10 o 235.5157 1.684221  555.2854       5.606169  577.7747       11.21234  532.7961       11.21234  240.2902 2.333083  230.7412 2.429635  9.548965       3.368442 
1 1 1 12 16 11 o 104.4359 1.654342  109.2637       2.439572  102.2358       4.879144  116.2917       4.879144  101.0712 2.413717  107.8006 2.263041  -6.729401      3.308683 
1 1 1 12 16 12 o 88.48930 1.911325  78.40559       2.391104  80.71590       4.782208  76.09526       4.782208  89.79473 2.662856  87.18388 2.742599  2.610847       3.822649 
1 1 1 12 16 13 o 129.5043 1.599687  168.0558       2.924255  179.9467       5.848510  156.1649       5.848510  134.0952 2.180731  124.9133 2.341028  9.181862       3.199375 
1 1 1 12 16 14 o 117.8613 2.268121  139.1364       3.780529  139.2010       7.561058  139.0718       7.561058  117.8887 3.206862  117.8339 3.208354  0.5482483E-01  4.536242 
1 1 1 12 16 15 o 92.01752 3.110556  85.25579       4.022871  96.12883       8.045741  74.38271       8.045741  97.92567 4.108086  86.10938 4.671815  11.81630       6.221111 
1 1 1 12 16 16 o 96.56517 3.005252  93.52770       4.103651  91.96056       8.207302  95.09484       8.207302  95.75373 4.285631  97.37660 4.214206  -1.622871      6.010505 
1 1 1 12 16 17 o 168.5664 2.237413  284.7514       5.331515  275.2678       10.66303  294.2350       10.66303  165.7534 3.216536  171.3794 3.110943  -5.626053      4.474826 
1 1 1 12 16 18 o 97.51392 2.815351  95.46643       3.877466  89.86027       7.754931  101.0726       7.754931  94.63937 4.097096  100.3885 3.862462  -5.749100      5.630702 
1 1 1 12 16 19 o 191.6798 2.426728  368.4077       6.575536  380.6702       13.15107  356.1452       13.15107  194.8785 3.374172  188.4811 3.488697  6.397369       4.853457 
1 1 1 12 16 20 o 402.6672 3.027621  1627.825       17.23857  1659.361       34.47713  1596.288       34.47713  406.5832 4.239862  398.7512 4.323138  7.831940       6.055241 
1 1 1 12 16 21 o 93.12302 3.942843  87.42070       5.186110  82.42847       10.37222  92.41293       10.37222  90.44257 5.734147  95.80347 5.413280  -5.360909      7.885686 
1 1 1 12 16 22 o 272.5347 2.322309  744.9420       8.950483  739.0772       17.90097  750.8066       17.90097  271.4587 3.297180  273.6106 3.271249  -2.151886      4.644617 
1 1 1 12 16 23 o 117.2499 4.203671  140.0735       6.882501  114.8053       13.76500  165.3416       13.76500  106.4745 6.463989  128.0252 5.375895  -21.55070      8.407342 
1 1 1 12 16 24 o 52.14562 7.709431  29.33949       5.622325  38.77465       11.24465  19.90433       11.24465  61.37269 9.160956  42.91855 12.40235  18.45414       15.41886 
1 1 1 12 16 25 o 94.91965 6.107162  94.65863       7.916492  122.1078       15.83298  67.20940       15.83298  109.3788 7.237682  80.46045 9.838986  28.91840       12.21432 
1 1 1 12 16 26 o 73.14316 6.312426  55.54470       6.527067  57.25724       13.05413  53.83215       13.05413  74.31384 8.783112  71.97248 9.068838  2.341362       12.62485 
1 1 1 12 16 27 o 101.3511 5.610174  106.5011       7.997272  94.09316       15.99454  118.9089       15.99454  95.22983 8.397866  107.4723 7.441240  -12.24249      11.22035 
1 1 1 12 16 28 o 31.60886 13.85650  0.9693664E-01  16.73773  0.9693664E-01  16.73773  ?              ?         31.60886 13.85650  ?        ?         ?              ?        
1 1 1 12 16 29 o 36.30091 13.81190  12.44020       13.89425  12.44020       13.89425  ?              ?         36.30091 13.81190  ?        ?         ?              ?        
1 1 1 12 16 30 o 68.26888 13.52048  54.89845       17.80403  54.89845       17.80403  ?              ?         68.26888 13.52048  ?        ?         ?              ?        
1 1 1 12 16 31 o 41.02958 16.61384  17.02854       21.22912  17.02854       21.22912  ?              ?         41.02958 16.61384  ?        ?         ?              ?        
1 1 1 12 16 32 o 45.71982 15.80594  26.62527       17.61016  26.62527       17.61016  ?              ?         45.71982 15.80594  ?        ?         ?              ?        
1 1 1 12 17 0  o 80.81371 3.512868  65.72305       5.654637  65.72305       5.654637  65.72305       5.654637  80.81371 3.512868  80.81371 3.512868  0.000000       0.000000 
1 1 1 12 17 1  o 165.4203 1.294467  274.1691       3.021192  295.7860       6.042384  252.5523       6.042384  171.9543 1.756974  158.8864 1.901479  13.06786       2.588934 
1 1 1 12 17 2  o 145.3657 1.297985  211.5319       2.665757  222.3403       5.331515  200.7235       5.331515  149.0834 1.788098  141.6481 1.881958  7.435333       2.595970 
1 1 1 12 17 3  o 76.81054 1.688127  59.21214       1.825640  52.79816       3.651280  65.62611       3.651280  72.63535 2.513432  80.98573 2.254274  -8.350388      3.376254 
1 1 1 12 17 4  o 157.9044 1.331260  249.4503       2.972723  252.0353       5.945447  246.8653       5.945447  158.7230 1.872901  157.0859 1.892419  1.637070       2.662519 
1 1 1 12 17 5  o 304.4744 1.846317  927.8937       7.948804  947.1356       15.89761  908.6517       15.89761  307.6343 2.583849  301.3146 2.638042  6.319702       3.692633 
1 1 1 12 17 6  o 28.94852 5.009616  8.788922       2.084138  5.880823       4.168275  11.69702       4.168275  24.32872 7.676795  33.56831 6.438309  -9.239595      10.01923 
1 1 1 12 17 7  o 80.32219 1.667254  64.64059       1.890265  69.24507       3.780529  60.03609       3.780529  83.18845 2.272268  77.45592 2.440439  5.732521       3.334508 
1 1 1 12 17 8  o 67.89029 2.192934  46.22263       2.100294  49.95468       4.200588  42.49056       4.200588  70.63889 2.973283  65.14169 3.224193  5.497200       4.385867 
1 1 1 12 17 9  o 59.13468 2.442532  35.10722       2.035670  31.76291       4.071339  38.45153       4.071339  56.30697 3.615306  61.96239 3.285331  -5.655418      4.885063 
1 1 1 12 17 10 o 145.1365 1.585246  211.0795       3.247378  195.8120       6.494755  226.3470       6.494755  139.8768 2.321598  150.3963 2.159214  -10.51942      3.170493 
1 1 1 12 17 11 o 107.0053 1.774495  114.7084       2.681914  121.3647       5.363828  108.0520       5.363828  110.1156 2.435544  103.8951 2.581368  6.220543       3.548990 
1 1 1 12 17 12 o 123.3300 1.631060  152.8529       2.827319  133.3525       5.654637  172.3533       5.654637  115.4242 2.449503  131.2358 2.154381  -15.81157      3.262119 
1 1 1 12 17 13 o 143.4387 1.760604  205.9742       3.570500  200.5296       7.140999  211.4188       7.140999  141.5408 2.522594  145.3366 2.456711  -3.795776      3.521208 
1 1 1 12 17 14 o 238.4385 2.175245  569.3251       7.334872  573.0248       14.66974  565.6253       14.66974  239.2143 3.066235  237.6627 3.086253  1.551651       4.350489 
1 1 1 12 17 15 o 179.0797 2.150000  321.2319       5.444608  325.8040       10.88922  316.6597       10.88922  180.3563 3.018807  177.8031 3.062156  2.553146       4.300000 
1 1 1 12 17 16 o 44.66837 6.939953  21.01909       4.410617  13.57113       8.821234  28.46706       8.821234  36.32555 11.10976  53.01119 8.320163  -16.68564      13.87991 
1 1 1 12 17 17 o 48.43719 6.559564  25.88208       4.410617  9.887537       8.821234  41.87663       8.821234  32.46359 11.19024  64.41079 6.847637  -31.94720      13.11913 
1 1 1 12 17 18 o 241.3649 2.286454  583.8818       7.803400  595.7726       15.60680  571.9908       15.60680  243.8282 3.200368  238.9017 3.266365  4.926529       4.572909 
1 1 1 12 17 19 o 126.4606 3.171255  160.6240       5.670794  157.6190       11.34159  163.6290       11.34159  125.2725 4.526768  127.6487 4.442499  -2.376259      6.342510 
1 1 1 12 17 20 o 95.35789 4.252159  92.70374       5.638482  111.9618       11.27696  73.44566       11.27696  105.4557 5.346778  85.26009 6.613272  20.19559       8.504317 
1 1 1 12 17 21 o 359.2106 2.226422  1293.878       11.30927  1274.458       22.61855  1313.297       22.61855  356.5075 3.172240  361.9137 3.124854  -5.406219      4.452845 
1 1 1 12 17 22 o 103.5147 4.823246  109.2961       6.995594  126.1469       13.99119  92.44525       13.99119  111.6540 6.265419  95.37538 7.334801  16.27866       9.646491 
1 1 1 12 17 23 o 128.5543 3.528111  166.6826       6.413974  165.0185       12.82795  168.3466       12.82795  127.9070 5.014560  129.2015 4.964320  -1.294464      7.056223 
1 1 1 12 17 24 o 31.69877 7.725299  1.130928       5.670794  -19.19345      11.34159  21.45531       11.34159  19.08536 9.291070  44.31218 12.34492  -25.22682      15.45060 
1 1 1 12 17 25 o 56.74858 11.61765  35.28493       12.73101  35.28493       12.73101  ?              ?         56.74858 11.61765  ?        ?         ?              ?        
1 1 1 12 17 26 o 36.47808 14.31744  10.66303       15.21905  10.66303       15.21905  ?              ?         36.47808 14.31744  ?        ?         ?              ?        
1 1 1 12 17 27 o 62.13108 9.933246  41.00420       12.34327  41.00420       12.34327  ?              ?         62.13108 9.933246  ?        ?         ?              ?        
1 1 1 12 17 28 o 91.35658 8.983811  88.08310       16.41460  88.08310       16.41460  ?              ?         91.35658 8.983811  ?        ?         ?              ?        
1 1 1 12 17 29 o 53.96149 15.21406  35.83424       17.12547  35.83424       17.12547  ?              ?         53.96149 15.21406  ?        ?         ?              ?        
1 1 1 12 17 30 o 26.30781 12.41420  -13.89425      17.28703  -13.89425      17.28703  ?              ?         26.30781 12.41420  ?        ?         ?              ?        
1 1 1 12 17 31 o 86.48405 12.27343  86.14436       21.22912  86.14436       21.22912  ?              ?         86.48405 12.27343  ?        ?         ?              ?        
1 1 1 12 17 32 o 29.41751 13.92854  -12.73101      21.97231  -12.73101      21.97231  ?              ?         29.41751 13.92854  ?        ?         ?              ?        
1 1 1 12 18 0  o 95.94659 3.173281  92.41293       6.074697  92.41293       6.074697  92.41293       6.074697  95.94659 3.173281  95.94659 3.173281  0.000000       0.000000 
1 1 1 12 18 1  o 100.6218 1.568876  101.3957       2.229543  107.4381       4.459085  95.35334       4.459085  103.6244 2.151562  97.61932 2.283915  6.005043       3.137752 
1 1 1 12 18 2  o 287.4881 1.776279  827.1119       7.221780  829.9392       14.44356  824.2846       14.44356  287.9798 2.507738  286.9964 2.516331  0.9834595      3.552559 
1 1 1 12 18 3  o 146.3616 1.303551  214.3108       2.698070  212.1297       5.396140  216.4918       5.396140  145.6165 1.852860  147.1067 1.834091  -1.490204      2.607101 
1 1 1 12 18 4  o 187.5133 1.377756  351.9285       3.651280  366.3559       7.302560  337.5011       7.302560  191.3603 1.908066  183.6662 1.987998  7.694077       2.755513 
1 1 1 12 18 5  o 173.7314 1.355794  302.1515       3.328158  316.7889       6.656316  287.5141       6.656316  177.9440 1.870340  169.5187 1.963298  8.425323       2.711588 
1 1 1 12 18 6  o 103.0786 1.586935  106.4203       2.310323  112.7050       4.620646  100.1356       4.620646  106.1271 2.176940  100.0301 2.309629  6.097023       3.173871 
1 1 1 12 18 7  o 96.72038 1.656818  94.19010       2.245699  108.7629       4.491398  79.61730       4.491398  104.2539 2.154068  89.18691 2.517969  15.06695       3.313635 
1 1 1 12 18 8  o 214.2234 1.622650  459.5605       4.911457  482.1952       9.822913  436.9258       9.822913  219.5063 2.237501  208.9404 2.350650  10.56595       3.245299 
1 1 1 12 18 9  o 384.1592 2.394975  1478.833       13.00567  1529.854       26.01133  1427.812       26.01133  390.7998 3.327961  377.5186 3.445040  13.28122       4.789951 
1 1 1 12 18 10 o 184.1127 1.601213  339.2944       4.168275  347.3240       8.336551  331.2648       8.336551  186.2933 2.237480  181.9321 2.291116  4.361237       3.202425 
1 1 1 12 18 11 o 107.3748 1.895435  115.4838       2.875787  109.9908       5.751574  120.9769       5.751574  104.8169 2.743628  109.9327 2.615952  -5.115791      3.790870 
1 1 1 12 18 12 o 87.37453 2.045502  76.57994       2.520353  69.92362       5.040706  83.23626       5.040706  83.56546 3.016022  91.18361 2.764041  -7.618149      4.091004 
1 1 1 12 18 13 o 136.9811 1.804307  188.0409       3.489719  175.7784       6.979438  200.3034       6.979438  132.5051 2.633649  141.4571 2.466981  -8.951965      3.608614 
1 1 1 12 18 14 o 202.5839 1.867682  411.0921       5.347671  394.7583       10.69534  427.4260       10.69534  198.5525 2.693329  206.6152 2.588227  -8.062744      3.735363 
1 1 1 12 18 15 o 147.5760 2.346701  218.3175       4.895300  210.5141       9.790600  226.1209       9.790600  144.9321 3.377650  150.2198 3.258757  -5.287720      4.693402 
1 1 1 12 18 16 o 91.34020 3.561563  84.20564       4.572178  73.47797       9.144357  94.93327       9.144357  85.46784 5.349589  97.21256 4.703279  -11.74472      7.123127 
1 1 1 12 18 17 o 176.3096 2.230808  311.6513       5.557701  297.0785       11.11540  326.2241       11.11540  172.1769 3.227902  180.4423 3.080043  -8.265472      4.461617 
1 1 1 12 18 18 o 182.3751 2.049553  333.3490       5.283047  320.1817       10.56609  346.5162       10.56609  178.7652 2.955300  185.9850 2.840576  -7.219864      4.099106 
1 1 1 12 18 19 o 139.2193 2.480093  194.5033       4.879144  185.6660       9.758288  203.3408       9.758288  136.0454 3.586410  142.3932 3.426529  -6.347824      4.960186 
1 1 1 12 18 20 o 69.07544 6.463949  49.09840       6.252413  41.35963       12.50483  56.83718       12.50483  63.47376 9.850391  74.67712 8.372596  -11.20337      12.92790 
1 1 1 12 18 21 o 122.7523 3.140076  151.7059       5.444608  160.2039       10.88922  143.2077       10.88922  126.2138 4.313799  119.2908 4.564148  6.922974       6.280152 
1 1 1 12 18 22 o 61.08408 7.884000  40.50336       6.510911  27.33613       13.02182  53.67059       13.02182  49.92099 12.93885  72.24716 9.011995  -22.32617      15.76800 
1 1 1 12 18 23 o 92.53448 5.546608  87.71149       7.254092  84.27025       14.50818  91.15276       14.50818  90.67504 8.000098  94.39394 7.684914  -3.718895      11.09322 
1 1 1 12 18 24 o 99.22549 4.387140  100.2163       6.155477  98.35838       12.31095  102.0743       12.31095  98.28926 6.262614  100.1617 6.145539  -1.872452      8.774280 
1 1 1 12 18 25 o 96.32295 6.419605  96.92049       8.724298  104.2715       17.44860  89.56947       17.44860  100.1388 8.712208  92.50713 9.430947  7.631645       12.83921 
1 1 1 12 18 26 o 28.71663 12.59920  -0.6785564     13.86194  -0.6785564     13.86194  ?              ?         28.71663 12.59920  ?        ?         ?              ?        
1 1 1 12 18 27 o 28.68671 12.37240  1.227864       12.92488  1.227864       12.92488  ?              ?         28.68671 12.37240  ?        ?         ?              ?        
1 1 1 12 18 28 f 59.99125 14.71514  43.42761       17.54553  43.42761       17.54553  ?              ?         59.99125 14.71514  ?        ?         ?              ?        
1 1 1 12 18 29 o 102.6383 9.129676  112.9635       18.74108  112.9635       18.74108  ?              ?         102.6383 9.129676  ?        ?         ?              ?        
1 1 1 12 18 30 o 45.12954 15.62815  25.55896       17.22241  25.55896       17.22241  ?              ?         45.12954 15.62815  ?        ?         ?              ?        
1 1 1 12 18 31 o 36.11110 15.81241  7.819556       21.74612  7.819556       21.74612  ?              ?         36.11110 15.81241  ?        ?         ?              ?        
1 1 1 12 19 0  o 335.3080 3.957050  1126.081       26.52833  1126.081       26.52833  1126.081       26.52833  335.3080 3.957050  335.3080 3.957050  0.000000       0.000000 
1 1 1 12 19 1  o 202.7703 1.454434  411.5768       4.168275  427.9107       8.336551  395.2430       8.336551  206.7980 2.015626  198.7427 2.097323  8.055328       2.908868 
1 1 1 12 19 2  o 284.1678 1.753090  808.3386       7.044063  825.1893       14.08813  791.4877       14.08813  287.1327 2.453243  281.2028 2.504976  5.929901       3.506181 
1 1 1 12 19 3  o 139.2701 1.468997  194.1479       2.891943  187.2816       5.783886  201.0143       5.783886  136.8050 2.113916  141.7353 2.040384  -4.930222      2.937993 
1 1 1 12 19 4  o 188.9225 1.457321  357.1469       3.893622  357.5023       7.787243  356.7914       7.787243  189.0166 2.059937  188.8284 2.061989  0.1881561      2.914642 
1 1 1 12 19 5  o 109.7215 1.587947  120.7507       2.455728  109.3445       4.911457  132.1570       4.911457  104.5238 2.349445  114.9193 2.136914  -10.39560      3.175893 
1 1 1 12 19 6  o 93.91756 1.753661  88.35777       2.326479  93.28537       4.652959  83.43014       4.652959  96.54094 2.409837  91.29419 2.548332  5.246750       3.507323 
1 1 1 12 19 7  o 154.3916 1.591084  238.5772       3.473563  243.0201       6.947125  234.1343       6.947125  155.8305 2.229065  152.9527 2.271004  2.877716       3.182168 
1 1 1 12 19 8  o 174.7506 1.617818  306.0128       3.990559  327.8074       7.981117  284.2182       7.981117  180.9865 2.204892  168.5147 2.368077  12.47182       3.235636 
1 1 1 12 19 9  o 315.6547 2.114596  997.9950       9.435166  1033.345       18.87033  962.6454       18.87033  321.2541 2.936980  310.0552 3.043060  11.19882       4.229192 
1 1 1 12 19 10 o 157.4805 1.632327  248.2063       3.635124  251.5506       7.270248  244.8620       7.270248  158.5423 2.292842  156.4187 2.323971  2.123627       3.264653 
1 1 1 12 19 11 o 98.65756 2.014970  97.46980       2.811163  96.19346       5.622325  98.74612       5.622325  98.01072 2.868220  99.30441 2.830854  -1.293686      4.029940 
1 1 1 12 19 12 o 180.9506 1.629399  327.8236       4.168275  318.0168       8.336551  337.6303       8.336551  178.2408 2.338564  183.6604 2.269556  -5.419586      3.258798 
1 1 1 12 19 13 o 315.8566 2.019063  999.4814       9.015107  965.9413       18.03021  1033.021       18.03021  310.5472 2.902975  321.1660 2.806993  -10.61877      4.038127 
1 1 1 12 19 14 o 144.8919 2.034703  210.3202       4.168275  215.6194       8.336551  205.0210       8.336551  146.7206 2.840961  143.0632 2.913589  3.657349       4.069406 
1 1 1 12 19 15 o 96.81912 3.423512  94.22241       4.685271  97.61520       9.370542  90.82964       9.370542  98.57125 4.753182  95.06700 4.928389  3.504250       6.847025 
1 1 1 12 19 16 f 301.4080 2.460032  910.8006       10.48531  922.9338       20.97063  898.6672       20.97063  303.4207 3.455701  299.3952 3.502165  4.025543       4.920064 
1 1 1 12 19 17 o 277.0391 2.045736  769.0630       8.013429  786.8348       16.02686  751.2913       16.02686  280.2466 2.859421  273.8317 2.926407  6.414886       4.091473 
1 1 1 12 19 18 o 116.4210 2.791057  136.5352       4.572178  152.2552       9.144357  120.8154       9.144357  123.1723 3.712017  109.6697 4.169044  13.50262       5.582114 
1 1 1 12 19 19 o 155.1022 2.874454  241.7761       6.300881  231.6786       12.60176  251.8737       12.60176  151.8470 4.149493  158.3573 3.978902  -6.510284      5.748909 
1 1 1 12 19 20 o 114.4744 3.373606  131.9792       5.460764  134.5804       10.92153  129.3781       10.92153  115.6105 4.723416  113.3382 4.818113  2.272240       6.747212 
1 1 1 12 19 21 o 121.7394 3.400228  149.7994       5.832355  135.0650       11.66471  164.5338       11.66471  115.6878 5.041459  127.7910 4.563978  -12.10320      6.800456 
1 1 1 12 19 22 o 73.43824 6.922654  55.96475       7.189467  56.44944       14.37893  55.48007       14.37893  73.76823 9.746021  73.10825 9.834003  0.6599884      13.84531 
1 1 1 12 19 23 o 80.76794 5.355315  67.46790       6.042384  79.26186       12.08477  55.67395       12.08477  88.06908 6.860961  73.46680 8.224647  14.60228       10.71063 
1 1 1 12 19 24 o 93.15108 6.221751  90.32880       8.191146  93.86698       16.38229  86.79061       16.38229  95.05024 8.617702  91.25191 8.976411  3.798325       12.44350 
1 1 1 12 19 25 o 27.90482 12.18992  -0.3554344     12.86026  -0.3554344     12.86026  ?              ?         27.90482 12.18992  ?        ?         ?              ?        
1 1 1 12 19 26 o 166.0893 3.405579  280.1308       7.997272  287.1587       15.99454  273.1028       15.99454  168.2050 4.754479  163.9736 4.877171  4.231415       6.811158 
1 1 1 12 19 27 o 83.91545 8.856306  74.60889       14.86362  74.60889       14.86362  ?              ?         83.91545 8.856306  ?        ?         ?              ?        
1 1 1 12 19 28 o 82.60941 10.95205  75.28745       18.09484  75.28745       18.09484  ?              ?         82.60941 10.95205  ?        ?         ?              ?        
1 1 1 12 19 29 f 100.5463 8.998258  109.0214       18.09484  109.0214       18.09484  ?              ?         100.5463 8.998258  ?        ?         ?              ?        
1 1 1 12 19 30 o 29.80675 13.48998  -2.035670      17.22241  -2.035670      17.22241  ?              ?         29.80675 13.48998  ?        ?         ?              ?        
1 1 1 12 19 31 o 95.98573 10.65452  105.0793       20.45363  105.0793       20.45363  ?              ?         95.98573 10.65452  ?        ?         ?              ?        
1 1 1 12 20 0  o 12.48621 8.151903  -0.1938733     4.814519  -0.1938733     4.814519  -0.1938733     4.814519  12.48621 8.151903  12.48621 8.151903  0.000000       0.000000 
1 1 1 12 20 1  o 129.5879 1.525162  168.0558       2.795006  169.5422       5.590013  166.5695       5.590013  130.1614 2.147339  129.0144 2.166430  1.146988       3.050325 
1 1 1 12 20 2  o 155.4541 1.480235  242.1639       3.247378  224.0529       6.494755  260.2749       6.494755  149.6289 2.170288  161.2793 2.013512  -11.65038      2.960470 
1 1 1 12 20 3  o 29.79075 5.141725  9.322072       2.164918  7.528745       4.329836  11.11540       4.329836  26.97273 7.664532  32.60877 6.855967  -5.636040      10.28345 
1 1 1 12 20 4  o 25.19105 5.117022  6.494755       1.954889  8.142678       3.909778  4.846832       3.909778  27.88689 7.011870  22.49520 7.454483  5.391689       10.23404 
1 1 1 12 20 5  o 165.8461 1.625681  275.2678       3.812841  277.0449       7.625682  273.4906       7.625682  166.3819 2.291620  165.3103 2.306475  1.071594       3.251361 
1 1 1 12 20 6  o 179.6775 1.476069  323.1868       3.748217  309.5510       7.496434  336.8225       7.496434  175.8830 2.131085  183.4720 2.042937  -7.589020      2.952137 
1 1 1 12 20 7  o 177.6258 1.665261  316.5143       4.168275  347.2593       8.336551  285.7692       8.336551  186.2803 2.237637  168.9714 2.466853  17.30890       3.330523 
1 1 1 12 20 8  o 84.09995 1.888273  70.81222       2.245699  69.95595       4.491398  71.66849       4.491398  83.59087 2.686536  84.60903 2.654207  -1.018166      3.776545 
1 1 1 12 20 9  o 46.91523 3.248545  22.24696       2.132606  18.54721       4.265213  25.94671       4.265213  42.97221 4.962756  50.85824 4.193236  -7.886032      6.497089 
1 1 1 12 20 10 o 169.0271 1.750669  286.0439       4.184432  281.6332       8.368864  290.4545       8.368864  167.7224 2.494856  170.3318 2.456635  -2.609421      3.501337 
1 1 1 12 20 11 o 23.63029 5.746692  4.879144       2.407260  7.302560       4.814519  2.455728       4.814519  26.81309 8.209058  20.44749 8.044205  6.365593       11.49338 
1 1 1 12 20 12 o 118.0613 1.725795  139.7342       2.875787  129.6366       5.751574  149.8317       5.751574  113.7849 2.527390  122.3377 2.350696  -8.552818      3.451589 
1 1 1 12 20 13 o 37.32488 6.542145  14.73437       3.441251  13.82963       6.882501  15.63911       6.882501  36.18681 9.419456  38.46295 9.081437  -2.276134      13.08429 
1 1 1 12 20 14 o 22.72594 6.736242  0.8239616      3.667436  -0.5493076     7.334872  2.197231       7.334872  21.65613 9.330067  23.79576 9.718934  -2.139624      13.47248 
1 1 1 12 20 15 o 273.5078 2.147518  749.7242       8.304239  770.1616       16.60848  729.2866       16.60848  277.2440 2.995282  269.7716 3.078248  7.472351       4.295035 
1 1 1 12 20 16 o 110.5263 3.186579  122.8349       4.976081  116.6471       9.952163  129.0227       9.952163  107.7271 4.619155  113.3256 4.390961  -5.598480      6.373158 
1 1 1 12 20 17 o 90.86585 3.686461  83.39781       4.717583  74.70584       9.435166  92.08981       9.435166  86.08298 5.480274  95.64872 4.932197  -9.565735      7.372921 
1 1 1 12 20 18 o 25.24805 7.915167  -4.378304      5.751574  -9.855226      11.50315  1.098615       11.50315  22.53227 10.49324  27.96384 11.85291  -5.431570      15.83033 
1 1 1 12 20 19 o 220.1755 2.460881  486.8158       7.657995  506.1709       15.31599  467.4608       15.31599  224.5709 3.410057  215.7802 3.548980  8.790710       4.921762 
1 1 1 12 20 20 o 94.96454 4.243361  91.86362       5.654637  78.87411       11.30927  104.8531       11.30927  88.12541 6.416580  101.8037 5.554453  -13.67826      8.486722 
1 1 1 12 20 21 o 105.8459 4.598889  113.9652       6.882501  111.2509       13.76500  116.6794       13.76500  104.5637 6.582112  107.1280 6.424556  -2.564316      9.197778 
1 1 1 12 20 22 o 37.97284 12.53251  15.15443       11.05078  15.15443       11.05078  ?              ?         37.97284 12.53251  ?        ?         ?              ?        
1 1 1 12 20 23 o 97.97342 4.834914  99.02077       6.624004  82.39615       13.24801  115.6454       13.24801  89.48916 7.402018  106.4577 6.222195  -16.96852      9.669828 
1 1 1 12 20 24 o 59.02265 12.40924  39.32396       14.18506  39.32396       14.18506  ?              ?         59.02265 12.40924  ?        ?         ?              ?        
1 1 1 12 20 25 o 84.21841 8.766897  74.54427       14.76668  74.54427       14.76668  ?              ?         84.21841 8.766897  ?        ?         ?              ?        
1 1 1 12 20 26 o 33.68904 13.60567  8.498112       14.18506  8.498112       14.18506  ?              ?         33.68904 13.60567  ?        ?         ?              ?        
1 1 1 12 20 27 o 124.1782 7.324865  161.3026       18.19178  161.3026       18.19178  ?              ?         124.1782 7.324865  ?        ?         ?              ?        
1 1 1 12 20 28 o 31.49606 14.09225  -0.4523710     18.28871  -0.4523710     18.28871  ?              ?         31.49606 14.09225  ?        ?         ?              ?        
1 1 1 12 20 29 o 30.01756 13.72024  -4.426773      18.57952  -4.426773      18.57952  ?              ?         30.01756 13.72024  ?        ?         ?              ?        
1 1 1 12 20 30 o 45.88847 16.46227  28.75787       19.25808  28.75787       19.25808  ?              ?         45.88847 16.46227  ?        ?         ?              ?        
1 1 1 12 21 0  o 270.6382 3.481588  733.4872       18.83802  733.4872       18.83802  733.4872       18.83802  270.6382 3.481588  270.6382 3.481588  0.000000       0.000000 
1 1 1 12 21 1  f 135.2953 1.420641  183.3395       2.714226  194.7780       5.428452  171.9010       5.428452  139.5226 1.945367  131.0681 2.070852  8.454468       2.841281 
1 1 1 12 21 2  o 158.3010 1.512429  251.2275       3.376626  272.6505       6.753253  229.8045       6.753253  165.0675 2.045603  151.5344 2.228290  13.53308       3.024858 
1 1 1 12 21 3  o 128.3843 1.593182  164.9862       2.891943  169.1221       5.783886  160.8502       5.783886  129.9951 2.224656  126.7735 2.281189  3.221550       3.186364 
1 1 1 12 21 4  o 189.2605 1.497808  358.6009       4.006714  344.7713       8.013429  372.4305       8.013429  185.6070 2.158709  192.9141 2.076942  -7.307159      2.995616 
1 1 1 12 21 5  o 219.9215 1.641587  484.1339       5.105330  478.4146       10.21066  489.8532       10.21066  218.6212 2.335240  221.2218 2.307788  -2.600586      3.283174 
1 1 1 12 21 6  o 81.91594 2.042270  67.33865       2.358792  61.32858       4.717583  73.34872       4.717583  78.24751 3.014527  85.58438 2.756101  -7.336876      4.084539 
1 1 1 12 21 7  o 189.9938 1.467143  361.2667       3.942090  361.8645       7.884180  360.6689       7.884180  190.1511 2.073136  189.8365 2.076571  0.3146210      2.934287 
1 1 1 12 21 8  o 86.35680 1.880887  74.73815       2.294167  79.06799       4.588334  70.40831       4.588334  88.86375 2.581668  83.84985 2.736042  5.013901       3.761773 
1 1 1 12 21 9  o 26.89899 5.027530  6.963282       2.278011  13.24801       4.556022  0.6785564      4.556022  35.68001 6.632565  18.11797 7.557336  17.56205       10.05506 
1 1 1 12 21 10 o 213.4208 1.761397  456.1192       5.315359  465.9744       10.63072  446.2640       10.63072  215.7296 2.463899  211.1119 2.517792  4.617737       3.522794 
1 1 1 12 21 11 o 63.04848 3.113318  40.03483       2.762694  44.52623       5.525389  35.54344       5.525389  66.61034 4.147546  59.48662 4.644228  7.123718       6.226636 
1 1 1 12 21 12 o 74.61139 2.402392  56.01322       2.520353  49.11457       5.040706  62.91188       5.040706  69.98833 3.601104  79.23444 3.180880  -9.246117      4.804784 
1 1 1 12 21 13 o 116.4891 2.629524  136.4868       4.313681  150.8657       8.627361  122.1078       8.627361  122.6609 3.516752  110.3173 3.910248  12.34360       5.259048 
1 1 1 12 21 14 o 112.4392 3.190456  127.0355       5.073017  125.6622       10.14603  128.4087       10.14603  111.8286 4.536425  113.0499 4.487415  -1.221336      6.380912 
1 1 1 12 21 15 o 154.3091 2.468618  239.0942       5.379983  253.2955       10.75997  224.8930       10.75997  158.9106 3.385540  149.7075 3.593663  9.203110       4.937236 
1 1 1 12 21 16 o 97.17116 3.527067  95.07869       4.846832  94.41630       9.693664  95.74109       9.693664  96.83031 5.005490  97.51199 4.970499  -0.6816788     7.054133 
1 1 1 12 21 17 o 129.6377 3.218177  169.1868       5.896979  175.4553       11.79396  162.9182       11.79396  132.0554 4.465534  127.2199 4.635263  4.835464       6.436355 
1 1 1 12 21 18 o 128.0455 3.292237  165.1639       5.961604  164.0814       11.92321  166.2464       11.92321  127.6228 4.671270  128.4681 4.640531  -0.8453674     6.584474 
1 1 1 12 21 19 o 31.06161 8.467865  6.510911       5.428452  11.30927       10.85690  1.712547       10.85690  34.67290 12.36829  27.45032 11.56912  7.222576       16.93573 
1 1 1 12 21 20 o 33.32119 12.37507  9.725976       10.98615  9.725976       10.98615  ?              ?         33.32119 12.37507  ?        ?         ?              ?        
1 1 1 12 21 21 f 55.36206 10.24913  33.12002       10.92153  33.12002       10.92153  ?              ?         55.36206 10.24913  ?        ?         ?              ?        
1 1 1 12 21 22 o 72.99380 6.330436  58.77591       5.816198  33.37852       11.63240  84.17332       11.63240  55.23137 10.91914  90.75623 6.408595  -35.52486      12.66087 
1 1 1 12 21 23 o 106.1716 5.814023  118.9251       8.546581  92.15443       17.09316  145.6958       17.09316  93.56433 9.134443  118.7788 7.195373  -25.21452      11.62805 
1 1 1 12 21 24 o 23.37340 11.14140  -15.18674      14.28200  -15.18674      14.28200  ?              ?         23.37340 11.14140  ?        ?         ?              ?        
1 1 1 12 21 25 o 48.85484 13.41827  28.11163       13.50651  28.11163       13.50651  ?              ?         48.85484 13.41827  ?        ?         ?              ?        
1 1 1 12 21 26 o 39.91000 13.88282  18.12715       13.60344  18.12715       13.60344  ?              ?         39.91000 13.88282  ?        ?         ?              ?        
1 1 1 12 21 27 o 59.06937 14.85485  43.62149       17.54553  43.62149       17.54553  ?              ?         59.06937 14.85485  ?        ?         ?              ?        
1 1 1 12 21 28 o 26.26248 12.63073  -19.64583      19.41964  -19.64583      19.41964  ?              ?         26.26248 12.63073  ?        ?         ?              ?        
1 1 1 12 21 29 o 63.72472 16.06696  54.76920       20.48594  54.76920       20.48594  ?              ?         63.72472 16.06696  ?        ?         ?              ?        
1 1 1 12 22 0  o 125.7861 3.215687  158.6853       8.078053  158.6853       8.078053  158.6853       8.078053  125.7861 3.215687  125.7861 3.215687  0.000000       0.000000 
1 1 1 12 22 1  o 50.85230 3.266556  26.01134       2.342635  28.24088       4.685271  23.78179       4.685271  53.04448 4.416361  48.66013 4.814282  4.384350       6.533113 
1 1 1 12 22 2  o 231.5275 1.569978  536.7543       5.137642  515.8645       10.27528  557.6442       10.27528  227.0162 2.263117  236.0388 2.176609  -9.022629      3.139956 
1 1 1 12 22 3  o 161.9468 1.587201  262.5206       3.635124  262.7629       7.270248  262.2782       7.270248  162.0216 2.243604  161.8720 2.245678  0.1496277      3.174402 
1 1 1 12 22 4  o 106.9369 1.817586  114.5630       2.746538  119.8783       5.493076  109.2476       5.493076  109.4222 2.510039  104.4516 2.629484  4.970558       3.635173 
1 1 1 12 22 5  o 138.4591 1.765757  191.9507       3.457407  189.9958       6.914814  193.9056       6.914814  137.7531 2.509857  139.1650 2.484394  -1.411880      3.531515 
1 1 1 12 22 6  o 83.76161 2.029859  70.53757       2.391104  61.97483       4.782208  79.10030       4.782208  78.65023 3.040174  88.87299 2.690473  -10.22276      4.059717 
1 1 1 12 22 7  o 163.3862 1.678485  267.3028       3.877466  273.9106       7.754931  260.6949       7.754931  165.4084 2.344178  161.3640 2.402931  4.044342       3.356970 
1 1 1 12 22 8  o 144.3263 1.727221  208.6885       3.522031  219.2061       7.044063  198.1708       7.044063  147.9700 2.380233  140.6826 2.503530  7.287399       3.454443 
1 1 1 12 22 9  o 145.2135 1.779422  211.2572       3.651280  221.1125       7.302560  201.4020       7.302560  148.6069 2.457007  141.8201 2.574585  6.786713       3.558844 
1 1 1 12 22 10 o 158.5322 1.748580  252.0999       3.909778  230.8385       7.819556  273.3613       7.819556  151.8265 2.575161  165.2380 2.366150  -13.41144      3.497159 
1 1 1 12 22 11 o 78.49019 2.630219  61.95866       2.908099  55.64163       5.816198  68.27570       5.816198  74.46609 3.905267  82.51428 3.524359  -8.048187      5.260438 
1 1 1 12 22 12 o 175.1833 1.720740  308.0000       4.249056  279.2422       8.498112  336.7579       8.498112  166.9754 2.544720  183.3913 2.316935  -16.41586      3.441480 
1 1 1 12 22 13 o 63.38623 4.577838  40.72955       4.087495  44.84935       8.174990  36.60974       8.174990  66.63599 6.134064  60.13647 6.797032  6.499527       9.155676 
1 1 1 12 22 14 o 47.31585 7.386734  23.92720       4.814519  25.00965       9.629039  22.84473       9.629039  48.43212 10.25475  46.19958 10.63464  2.232540       14.77347 
1 1 1 12 22 15 f 75.35905 4.051069  57.38649       4.313681  54.67226       8.627361  60.10072       8.627361  73.55820 5.864310  77.15992 5.590572  -3.601723      8.102138 
1 1 1 12 22 16 o 29.14539 8.226395  2.859631       5.476921  -4.911457      10.95384  10.63072       10.95384  23.96727 10.80742  34.32350 12.40540  -10.35623      16.45279 
1 1 1 12 22 17 o 32.39668 8.960060  6.349350       6.187789  0.1615611      12.37558  12.53714       12.37558  28.18253 12.13021  36.61082 13.19048  -8.428288      17.92012 
1 1 1 12 22 18 o 63.86510 5.729807  41.87663       5.169954  39.77633       10.33991  43.97693       10.33991  62.22078 8.309048  65.50943 7.891924  -3.288647      11.45961 
1 1 1 12 22 19 o 89.66815 5.698932  83.49476       7.124843  67.85564       14.24969  99.13387       14.24969  80.94761 8.801796  98.38870 7.241525  -17.44109      11.39786 
1 1 1 12 22 20 o 79.03930 6.223110  65.18989       6.914814  57.32187       13.82963  73.05791       13.82963  74.06201 9.336519  84.01659 8.230296  -9.954575      12.44622 
1 1 1 12 22 21 o 115.1550 3.595406  134.6288       5.848510  127.2778       11.69702  141.9799       11.69702  111.9632 5.223599  118.3468 4.941841  -6.383583      7.190812 
1 1 1 12 22 22 o 53.82140 12.75603  33.02308       13.53882  33.02308       13.53882  ?              ?         53.82140 12.75603  ?        ?         ?              ?        
1 1 1 12 22 23 o 98.33444 7.196232  100.1679       14.15275  100.1679       14.15275  ?              ?         98.33444 7.196232  ?        ?         ?              ?        
1 1 1 12 22 24 o 61.05664 9.975742  40.22871       12.18170  40.22871       12.18170  ?              ?         61.05664 9.975742  ?        ?         ?              ?        
1 1 1 12 22 25 o 22.67533 10.84841  -15.12212      13.86194  -15.12212      13.86194  ?              ?         22.67533 10.84841  ?        ?         ?              ?        
1 1 1 12 22 26 o 40.15287 14.69529  18.54721       15.41293  18.54721       15.41293  ?              ?         40.15287 14.69529  ?        ?         ?              ?        
1 1 1 12 22 27 o 28.57151 13.41918  -11.66471      19.74276  -11.66471      19.74276  ?              ?         28.57151 13.41918  ?        ?         ?              ?        
1 1 1 12 22 28 o 95.52541 10.31686  102.8821       19.71045  102.8821       19.71045  ?              ?         95.52541 10.31686  ?        ?         ?              ?        
1 1 1 12 23 0  o 23.14879 12.31402  7.916492       7.625682  7.916492       7.625682  7.916492       7.625682  23.14879 12.31402  23.14879 12.31402  0.000000       0.000000 
1 1 1 12 23 1  o 215.9366 1.777891  466.9438       5.428452  457.2501       10.85690  476.6375       10.85690  213.6920 2.540315  218.1812 2.488048  -4.489120      3.555782 
1 1 1 12 23 2  o 106.5097 1.824454  113.6421       2.746538  109.1830       5.493076  118.1011       5.493076  104.4165 2.630369  108.6030 2.528970  -4.186546      3.648909 
1 1 1 12 23 3  o 96.81972 1.930462  94.49706       2.617289  79.29417       5.234579  109.7000       5.234579  88.96857 2.941813  104.6709 2.500495  -15.70228      3.860925 
1 1 1 12 23 4  o 52.19297 3.423778  28.59631       2.358792  40.22871       4.717583  16.96391       4.717583  63.33662 3.724215  41.04933 5.746237  22.28729       6.847556 
1 1 1 12 23 5  o 77.66093 2.495356  61.32858       2.681914  75.80446       5.363828  46.85271       5.363828  86.98085 3.083338  68.34101 3.924311  18.63984       4.990711 
1 1 1 12 23 6  o 189.1949 1.660830  358.4070       4.442930  350.4583       8.885859  366.3559       8.885859  187.0942 2.374701  191.2956 2.322546  -4.201401      3.321660 
1 1 1 12 23 7  o 148.6291 1.776312  221.2740       3.732061  228.8028       7.464121  213.7453       7.464121  151.1618 2.468918  146.0963 2.554521  5.065460       3.552623 
1 1 1 12 23 8  o 83.52986 2.662170  70.14981       3.134285  63.55812       6.268569  76.74151       6.268569  79.58415 3.938328  87.47557 3.583040  -7.891418      5.324340 
1 1 1 12 23 9  o 109.3256 2.037890  119.7652       3.150441  121.7847       6.300881  117.7457       6.300881  110.2493 2.857562  108.4020 2.906257  1.847244       4.075781 
1 1 1 12 23 10 f 107.9634 1.989964  116.8248       3.037348  113.3836       6.074697  120.2661       6.074697  106.3696 2.855465  109.5571 2.772389  -3.187439      3.979927 
1 1 1 12 23 11 o 138.7830 1.852141  192.9685       3.635124  194.1318       7.270248  191.8053       7.270248  139.2020 2.611402  138.3639 2.627221  0.8381805      3.704282 
1 1 1 12 23 12 o 42.89038 7.737924  19.72661       4.862988  26.65758       9.725976  12.79564       9.725976  50.08744 10.06316  35.69333 11.75732  14.39410       15.47585 
1 1 1 12 23 13 o 77.94069 4.721043  61.58708       5.202266  63.26731       10.40453  59.90684       10.40453  79.01858 6.583600  76.86280 6.768250  2.155777       9.442086 
1 1 1 12 23 14 o 77.74925 3.717678  60.98930       4.087495  61.74864       8.174990  60.22996       8.174990  78.23758 5.224465  77.26093 5.290507  0.9766541      7.435355 
1 1 1 12 23 15 o 194.2398 2.200127  378.7153       6.042384  369.7163       12.08477  387.7143       12.08477  191.9233 3.148332  196.5563 3.074125  -4.632919      4.400255 
1 1 1 12 23 16 o 169.2190 2.667748  288.0149       6.381662  278.6282       12.76332  297.4016       12.76332  166.4454 3.834086  171.9925 3.710430  -5.547073      5.335495 
1 1 1 12 23 17 o 32.44403 8.472198  9.015107       5.218422  12.31095       10.43684  5.719262       10.43684  35.19780 12.16813  29.69027 11.79191  5.507538       16.94440 
1 1 1 12 23 18 o 83.33691 5.699777  71.76543       6.704784  66.82166       13.40957  76.70919       13.40957  80.37077 8.342317  86.30304 7.768886  -5.932266      11.39955 
1 1 1 12 23 19 o 46.35656 10.84625  23.65254       9.887537  23.65254       9.887537  ?              ?         46.35656 10.84625  ?        ?         ?              ?        
1 1 1 12 23 20 o 66.39648 8.759799  46.17415       11.63240  46.17415       11.63240  ?              ?         66.39648 8.759799  ?        ?         ?              ?        
1 1 1 12 23 21 o 151.2755 3.476897  232.5025       7.431809  221.4356       14.86362  243.5695       14.86362  147.6177 5.034499  154.9334 4.796776  -7.315750      6.953793 
1 1 1 12 23 22 o 79.12090 8.637457  65.91692       13.66807  65.91692       13.66807  ?              ?         79.12090 8.637457  ?        ?         ?              ?        
1 1 1 12 23 23 o 100.4942 6.961192  105.0470       13.99119  105.0470       13.99119  ?              ?         100.4942 6.961192  ?        ?         ?              ?        
1 1 1 12 23 24 o 75.42637 9.767385  61.65170       14.73437  61.65170       14.73437  ?              ?         75.42637 9.767385  ?        ?         ?              ?        
1 1 1 12 23 25 o 28.44593 13.01568  -5.299203      16.77004  -5.299203      16.77004  ?              ?         28.44593 13.01568  ?        ?         ?              ?        
1 1 1 12 23 26 o 40.51184 16.07733  18.41796       19.38733  18.41796       19.38733  ?              ?         40.51184 16.07733  ?        ?         ?              ?        
1 1 1 12 23 27 o 33.76317 14.62149  7.173312       18.19178  7.173312       18.19178  ?              ?         33.76317 14.62149  ?        ?         ?              ?        
1 1 1 12 24 0  o 22.61284 12.12059  7.528745       7.431809  7.528745       7.431809  7.528745       7.431809  22.61284 12.12059  22.61284 12.12059  0.000000       0.000000 
1 1 1 12 24 1  o 130.0219 1.573276  169.2837       2.891943  164.2107       5.783886  174.3567       5.783886  128.0711 2.258076  131.9727 2.191318  -3.901657      3.146551 
1 1 1 12 24 2  o 27.21590 5.424358  7.480277       2.326479  11.34159       4.652959  3.618968       4.652959  32.84240 7.276567  21.58940 8.046503  11.25300       10.84872 
1 1 1 12 24 3  o 207.3003 1.515496  430.1886       4.442930  430.8834       8.885859  429.4939       8.885859  207.4679 2.141502  207.1328 2.144967  0.3350983      3.030993 
1 1 1 12 24 4  o 89.46396 2.336977  80.24738       2.956567  81.32984       5.913135  79.16492       5.913135  90.06893 3.282561  88.85899 3.327257  1.209938       4.673954 
1 1 1 12 24 5  o 198.8323 1.534324  395.8407       4.313681  387.5850       8.627361  404.0966       8.627361  196.7562 2.192398  200.9084 2.147089  -4.152115      3.068648 
1 1 1 12 24 6  o 131.4013 1.943455  173.2742       3.602812  159.4285       7.205624  187.1200       7.205624  126.1328 2.856364  136.6698 2.636143  -10.53702      3.886910 
1 1 1 12 24 7  o 70.11142 2.905270  49.61540       2.859631  56.48175       5.719262  42.74906       5.719262  75.00816 3.812427  65.21468 4.384950  9.793472       5.810541 
1 1 1 12 24 8  o 77.34011 2.925120  60.10072       3.198909  61.26396       6.397818  58.93748       6.397818  78.09214 4.096327  76.58808 4.176772  1.504059       5.850241 
1 1 1 12 24 9  o 246.5032 1.625274  609.3437       5.654637  565.2052       11.30927  653.4822       11.30927  237.5503 2.380396  255.4562 2.213545  -17.90584      3.250548 
1 1 1 12 24 10 o 101.6389 2.304392  103.6414       3.312002  105.2732       6.624004  102.0097       6.624004  102.4416 3.233063  100.8362 3.284538  1.605453       4.608784 
1 1 1 12 24 11 o 142.1966 1.965394  203.0338       3.942090  186.2153       7.884180  219.8523       7.884180  136.2827 2.892582  148.1104 2.661589  -11.82765      3.930787 
1 1 1 12 24 12 o 108.7610 3.542071  119.3452       5.444608  114.4499       10.88922  124.2405       10.88922  106.5106 5.111802  111.0115 4.904543  -4.500969      7.084142 
1 1 1 12 24 13 o 187.5484 2.241699  353.1078       5.945447  349.1012       11.89089  357.1146       11.89089  186.4802 3.188246  188.6166 3.152133  -2.136383      4.483397 
1 1 1 12 24 14 o 41.06834 7.902887  15.18674       5.993915  34.67101       11.98783  -4.297524      11.98783  56.71964 10.95872  25.41703 11.38986  31.30262       15.80577 
1 1 1 12 24 15 o 95.41234 3.768880  92.49371       5.056861  81.32984       10.11372  103.6576       10.11372  89.56201 5.646213  101.2627 4.993807  -11.70065      7.537760 
1 1 1 12 24 16 o 86.68149 3.821034  77.19388       4.588334  59.58372       9.176668  94.80403       9.176668  76.52351 5.995980  96.83945 4.738084  -20.31594      7.642069 
1 1 1 12 24 17 o 122.0695 3.887587  151.4635       6.704784  143.9186       13.40957  159.0084       13.40957  118.9791 5.635261  125.1599 5.356973  -6.180817      7.775174 
1 1 1 12 24 18 o 130.3170 4.007642  173.0157       7.383341  178.2019       14.76668  167.8297       14.76668  132.3068 5.580472  128.3271 5.753530  3.979614       8.015284 
1 1 1 12 24 19 o 63.31579 5.919877  40.97189       7.496434  40.97189       7.496434  ?              ?         63.31579 5.919877  ?        ?         ?              ?        
1 1 1 12 24 20 o 108.3774 5.549867  123.3842       8.385019  100.4264       16.77004  146.3420       16.77004  97.78574 8.574890  118.9690 7.048073  -21.18323      11.09973 
1 1 1 12 24 21 o 66.17047 9.278036  46.62653       12.27864  46.62653       12.27864  ?              ?         66.17047 9.278036  ?        ?         ?              ?        
1 1 1 12 24 22 o 112.0635 5.608314  132.3185       8.885859  135.6144       17.77172  129.0227       17.77172  113.5341 7.826602  110.5930 8.034739  2.941063       11.21663 
1 1 1 12 24 23 o 120.8459 6.377101  151.4150       15.41293  151.4150       15.41293  ?              ?         120.8459 6.377101  ?        ?         ?              ?        
1 1 1 12 24 24 o 57.56201 14.96401  41.97356       17.38397  41.97356       17.38397  ?              ?         57.56201 14.96401  ?        ?         ?              ?        
1 1 1 12 24 25 o 29.48154 13.57236  -5.169954      18.54721  -5.169954      18.54721  ?              ?         29.48154 13.57236  ?        ?         ?              ?        
1 1 1 12 24 26 o 65.48980 14.90953  55.96475       19.09652  55.96475       19.09652  ?              ?         65.48980 14.90953  ?        ?         ?              ?        
1 1 1 12 25 0  o 133.0655 3.294819  177.6526       8.756610  177.6526       8.756610  177.6526       8.756610  133.0655 3.294819  133.0655 3.294819  0.000000       0.000000 
1 1 1 12 25 1  o 140.6961 1.608692  198.3162       3.198909  206.3458       6.397818  190.2866       6.397818  143.5496 2.228434  137.8426 2.320697  5.707031       3.217383 
1 1 1 12 25 2  o 121.4624 1.957667  147.9091       3.360470  141.6244       6.720941  154.1939       6.720941  118.8753 2.826887  124.0495 2.708975  -5.174202      3.915333 
1 1 1 12 25 3  o 89.02486 2.516466  79.82733       3.150441  89.53714       6.300881  70.11750       6.300881  94.47829 3.334566  83.57142 3.769759  10.90687       5.032933 
1 1 1 12 25 4  o 179.2951 1.554949  321.9427       3.942090  315.1410       7.884180  328.7445       7.884180  177.3983 2.222169  181.1919 2.175644  -3.793579      3.109898 
1 1 1 12 25 5  o 53.48317 4.028815  28.93559       3.037348  26.26983       6.074697  31.60134       6.074697  50.99103 5.956632  55.97532 5.426228  -4.984287      8.057631 
1 1 1 12 25 6  o 37.50005 5.257607  14.66974       2.730382  11.95552       5.460764  17.38397       5.460764  33.57711 8.192818  41.42297 6.591468  -7.845860      10.51521 
1 1 1 12 25 7  o 116.3929 1.924631  135.8244       3.166597  140.5258       6.333194  131.1230       6.333194  118.4125 2.674208  114.3733 2.768651  4.039268       3.849262 
1 1 1 12 25 8  o 117.8747 2.248586  139.3949       3.748217  140.9459       7.496434  137.8439       7.496434  118.5326 3.162183  117.2168 3.197679  1.315788       4.497171 
1 1 1 12 25 9  o 100.3857 2.671334  102.0420       3.748217  84.23795       7.496434  119.8460       7.496434  91.51787 4.095612  109.2535 3.430753  -17.73563      5.342668 
1 1 1 12 25 10 o 52.87405 4.408046  28.37012       3.295846  28.79018       6.591691  27.95007       6.591691  53.27127 6.186910  52.47682 6.280574  0.7944527      8.816092 
1 1 1 12 25 11 o 145.3713 1.920874  212.1782       3.942090  197.6861       7.884180  226.6702       7.884180  140.3868 2.808021  150.3558 2.621842  -9.968979      3.841749 
1 1 1 12 25 12 o 152.5042 2.480855  233.8273       5.347671  225.0223       10.69534  242.6324       10.69534  149.6174 3.574232  155.3910 3.441428  -5.773666      4.961709 
1 1 1 12 25 13 o 92.87556 4.655757  88.30927       6.074697  76.83845       12.14939  99.78011       12.14939  86.70019 7.006555  99.05094 6.132901  -12.35075      9.311514 
1 1 1 12 25 14 o 100.9325 3.373214  103.0275       4.814519  104.5623       9.629039  101.4927       9.629039  101.6928 4.734374  100.1722 4.806244  1.520653       6.746427 
1 1 1 12 25 15 o 45.32209 7.838099  22.73164       5.024549  26.91607       10.04910  18.54721       10.04910  49.63902 10.45077  41.00517 11.68437  8.633850       15.67620 
1 1 1 12 25 16 o 51.46518 9.389214  28.56400       9.305918  28.56400       9.305918  ?              ?         51.46518 9.389214  ?        ?         ?              ?        
1 1 1 12 25 17 o 101.8201 4.036865  106.1295       5.783886  118.1011       11.56777  94.15779       11.56777  107.6989 5.370422  95.94124 6.028571  11.75768       8.073730 
1 1 1 12 25 18 o 77.31361 5.541868  62.29795       6.042384  67.46790       12.08477  57.12799       12.08477  80.65710 7.491447  73.97011 8.168684  6.686996       11.08374 
1 1 1 12 25 19 o 152.1348 3.709711  236.0246       7.981117  233.4557       15.96223  238.5934       15.96223  151.2906 5.275357  152.9791 5.217130  -1.688507      7.419423 
1 1 1 12 25 20 o 36.38700 12.94745  14.18506       11.89089  14.18506       11.89089  ?              ?         36.38700 12.94745  ?        ?         ?              ?        
1 1 1 12 25 21 o 53.99494 13.10074  34.60638       14.02350  34.60638       14.02350  ?              ?         53.99494 13.10074  ?        ?         ?              ?        
1 1 1 12 25 22 o 42.51987 14.23129  21.77843       14.24969  21.77843       14.24969  ?              ?         42.51987 14.23129  ?        ?         ?              ?        
1 1 1 12 25 23 o 97.65232 8.156448  101.7835       15.92992  101.7835       15.92992  ?              ?         97.65232 8.156448  ?        ?         ?              ?        
1 1 1 12 25 24 o 40.84004 15.37075  20.64750       17.06085  20.64750       17.06085  ?              ?         40.84004 15.37075  ?        ?         ?              ?        
1 1 1 12 25 25 o 49.48503 15.84382  34.18633       17.70709  34.18633       17.70709  ?              ?         49.48503 15.84382  ?        ?         ?              ?        
1 1 1 12 26 0  o 143.0753 3.641262  205.5380       10.40453  205.5380       10.40453  205.5380       10.40453  143.0753 3.641262  143.0753 3.641262  0.000000       0.000000 
1 1 1 12 26 1  o 36.22304 5.321853  14.15275       2.762694  6.171633       5.525389  22.13387       5.525389  25.66196 8.855345  46.78411 5.905198  -21.12216      10.64371 
1 1 1 12 26 2  o 95.81328 2.171946  92.13828       2.940411  96.58121       5.880823  87.69535       5.880823  98.13181 2.996390  93.49474 3.145002  4.637077       4.343892 
1 1 1 12 26 3  o 16.12517 5.235525  -4.556022      2.778851  -7.593370      5.557701  -1.518674      5.557701  14.30001 6.848088  17.95034 7.921275  -3.650331      10.47105 
1 1 1 12 26 4  o 160.6396 1.657316  258.5785       3.764373  252.8431       7.528745  264.3139       7.528745  158.8544 2.369699  162.4248 2.317609  -3.570374      3.314632 
1 1 1 12 26 5  o 227.5949 1.421145  518.9180       4.572178  536.7382       9.144357  501.0978       9.144357  231.5098 1.974939  223.6800 2.044071  7.829788       2.842289 
1 1 1 12 26 6  o 134.7550 1.890671  182.0955       3.602812  179.4620       7.205624  184.7289       7.205624  133.7779 2.693130  135.7321 2.654354  -1.954239      3.781342 
1 1 1 12 26 7  o 22.33589 6.210077  0.1777170      3.328158  -7.302560      6.656316  7.657995       6.656316  16.39914 7.728119  28.27265 9.722982  -11.87351      12.42015 
1 1 1 12 26 8  o 74.67468 3.275896  56.25557       3.457407  53.99371       6.914814  58.51742       6.914814  73.16021 4.725802  76.18915 4.537925  -3.028938      6.551792 
1 1 1 12 26 9  o 37.16367 6.222097  14.58896       3.505875  6.817877       7.011751  22.36005       7.011751  27.58617 9.929688  46.74117 7.500616  -19.15499      12.44419 
1 1 1 12 26 10 o 207.3388 1.556970  431.4165       4.556022  399.6375       9.112044  463.1956       9.112044  199.6753 2.281716  215.0024 2.119057  -15.32709      3.113941 
1 1 1 12 26 11 o 52.37493 8.112766  28.30550       8.498112  28.30550       8.498112  ?              ?         52.37493 8.112766  ?        ?         ?              ?        
1 1 1 12 26 12 o 169.6743 2.780993  290.2121       6.672472  294.9459       13.34494  285.4784       13.34494  171.0692 3.900452  168.2793 3.965117  2.789886       5.561985 
1 1 1 12 26 13 f 99.14507 3.734718  99.78011       5.234579  96.67815       10.46916  102.8821       10.46916  97.58071 5.364358  100.7094 5.197705  -3.128716      7.469437 
1 1 1 12 26 14 o 124.6028 3.777540  158.1360       6.640160  170.7377       13.28032  145.5342       13.28032  129.6595 5.121227  119.5460 5.554482  10.11356       7.555080 
1 1 1 12 26 15 o 109.4314 4.510988  123.8689       6.882501  147.1821       13.76500  100.5556       13.76500  120.0834 5.731435  98.77940 6.967547  21.30399       9.021976 
1 1 1 12 26 16 o 69.67755 6.283252  51.74801       6.042384  64.10743       12.08477  39.38859       12.08477  78.54656 7.692742  60.80854 9.936737  17.73803       12.56650 
1 1 1 12 26 17 o 84.44109 6.352154  73.34872       10.72766  73.34872       10.72766  ?              ?         84.44109 6.352154  ?        ?         ?              ?        
1 1 1 12 26 18 o 39.94973 12.10258  18.25640       10.50147  18.25640       10.50147  ?              ?         39.94973 12.10258  ?        ?         ?              ?        
1 1 1 12 26 19 o 25.07625 10.86347  0.5816199      10.04910  0.5816199      10.04910  ?              ?         25.07625 10.86347  ?        ?         ?              ?        
1 1 1 12 26 20 o 47.40230 10.77326  25.65590       9.984474  25.65590       9.984474  ?              ?         47.40230 10.77326  ?        ?         ?              ?        
1 1 1 12 26 21 o 67.51217 12.35329  53.50903       16.05917  53.50903       16.05917  ?              ?         67.51217 12.35329  ?        ?         ?              ?        
1 1 1 12 26 22 o 81.50723 10.08924  73.70415       16.44692  73.70415       16.44692  ?              ?         81.50723 10.08924  ?        ?         ?              ?        
1 1 1 12 26 23 o 33.13077 14.34009  6.527067       17.48091  6.527067       17.48091  ?              ?         33.13077 14.34009  ?        ?         ?              ?        
1 1 1 12 26 24 o 86.19430 8.978292  82.33152       15.47755  82.33152       15.47755  ?              ?         86.19430 8.978292  ?        ?         ?              ?        
1 1 1 12 27 0  o 224.5983 2.957610  505.5892       13.28032  505.5892       13.28032  505.5892       13.28032  224.5983 2.957610  224.5983 2.957610  0.000000       0.000000 
1 1 1 12 27 1  o 62.77643 3.548751  39.80864       3.150441  39.42090       6.300881  40.19639       6.300881  62.46760 5.043320  63.08526 4.993941  -0.6176643     7.097501 
1 1 1 12 27 2  o 121.7992 2.119810  148.8947       3.651280  150.1225       7.302560  147.6668       7.302560  122.3032 2.985432  121.2951 3.010245  1.008110       4.239621 
1 1 1 12 27 3  o 191.2440 1.585191  366.8405       4.281368  389.0714       8.562737  344.6098       8.562737  197.0561 2.172664  185.4318 2.308864  11.62431       3.170382 
1 1 1 12 27 4  o 87.37393 2.896002  77.00001       3.570500  71.11919       7.140999  82.88083       7.140999  84.00861 4.250159  90.73925 3.934901  -6.730637      5.792003 
1 1 1 12 27 5  o 123.8097 2.149982  153.9192       3.764373  155.2279       7.528745  152.6106       7.528745  124.3382 3.027528  123.2812 3.053485  1.056992       4.299965 
1 1 1 12 27 6  o 57.57393 4.083266  34.57407       3.182753  23.29711       6.365506  45.85103       6.365506  47.78047 6.661202  67.36739 4.724472  -19.58692      8.166532 
1 1 1 12 27 7  o 89.13932 2.460779  79.92426       3.101973  80.78053       6.203945  79.06799       6.203945  89.61962 3.461265  88.65902 3.498767  0.9606018      4.921557 
1 1 1 12 27 8  o 94.41644 2.714284  89.89259       3.618968  84.33488       7.237936  95.45028       7.237936  91.47325 3.956313  97.35963 3.717114  -5.886375      5.428567 
1 1 1 12 27 9  o 56.24284 4.799436  32.66764       3.764373  38.77465       7.528745  26.56064       7.528745  61.67199 6.103862  50.81370 7.408185  10.85829       9.598872 
1 1 1 12 27 10 o 22.99568 6.359179  0.1777170      3.522031  -8.304239      7.044063  8.659673       7.044063  16.51501 7.851095  29.47636 10.00584  -12.96135      12.71836 
1 1 1 12 27 11 o 129.2531 2.996526  168.8151       5.476921  166.2786       10.95384  171.3517       10.95384  128.2719 4.269775  130.2343 4.205436  -1.962433      5.993052 
1 1 1 12 27 12 o 47.07722 10.61696  24.55728       9.758288  24.55728       9.758288  ?              ?         47.07722 10.61696  ?        ?         ?              ?        
1 1 1 12 27 13 o 91.84370 5.296221  87.54995       6.850189  78.61562       13.70038  96.48428       13.70038  86.97982 7.875608  96.70757 7.083406  -9.727753      10.59244 
1 1 1 12 27 14 o 78.35634 5.183760  63.91356       5.703105  72.41167       11.40621  55.41545       11.40621  83.77907 6.807316  72.93360 7.819586  10.84547       10.36752 
1 1 1 12 27 15 o 29.63158 11.70917  6.624004       10.24297  6.624004       10.24297  ?              ?         29.63158 11.70917  ?        ?         ?              ?        
1 1 1 12 27 16 o 29.96086 12.02582  6.527067       10.98615  6.527067       10.98615  ?              ?         29.96086 12.02582  ?        ?         ?              ?        
1 1 1 12 27 17 o 61.43412 7.994672  39.80865       9.822913  39.80865       9.822913  ?              ?         61.43412 7.994672  ?        ?         ?              ?        
1 1 1 12 27 18 o 32.41130 11.72685  10.75997       9.790600  10.75997       9.790600  ?              ?         32.41130 11.72685  ?        ?         ?              ?        
1 1 1 12 27 19 o 42.14824 11.80189  20.90600       10.33991  20.90600       10.33991  ?              ?         42.14824 11.80189  ?        ?         ?              ?        
1 1 1 12 27 20 o 53.83356 10.27200  32.86152       10.66303  32.86152       10.66303  ?              ?         53.83356 10.27200  ?        ?         ?              ?        
1 1 1 12 27 21 o 22.30090 10.29392  -5.493076      10.75997  -5.493076      10.75997  ?              ?         22.30090 10.29392  ?        ?         ?              ?        
1 1 1 12 27 22 o 66.57928 12.06734  53.54134       15.47755  53.54134       15.47755  ?              ?         66.57928 12.06734  ?        ?         ?              ?        
1 1 1 12 27 23 f 30.70833 13.67261  3.198909       17.02854  3.198909       17.02854  ?              ?         30.70833 13.67261  ?        ?         ?              ?        
1 1 1 12 28 0  o 16.75470 11.14995  -1.454050      9.596727  -1.454050      9.596727  -1.454050      9.596727  16.75470 11.14995  16.75470 11.14995  0.000000       0.000000 
1 1 1 12 28 1  o 64.63113 3.842635  42.45825       3.505875  45.36635       7.011751  39.55015       7.011751  66.88091 5.241968  62.38137 5.620068  4.499535       7.685271 
1 1 1 12 28 2  o 93.70571 2.624946  88.51931       3.473563  93.96391       6.947125  83.07471       6.947125  96.61087 3.595417  90.80055 3.825487  5.810318       5.249892 
1 1 1 12 28 3  o 88.67947 2.865910  79.42342       3.586656  73.54260       7.173312  85.30424       7.173312  85.36369 4.201618  91.99525 3.898741  -6.631554      5.731821 
1 1 1 12 28 4  o 29.42528 6.678773  7.221780       3.683592  15.60680       7.367185  -1.163240      7.367185  37.86600 9.687944  20.98456 9.196074  16.88144       13.35755 
1 1 1 12 28 5  o 161.0764 1.985909  260.5495       4.523710  262.7306       9.047421  258.3685       9.047421  161.7534 2.796670  160.3994 2.820279  1.354080       3.971818 
1 1 1 12 28 6  o 69.40518 3.961838  49.98699       3.764373  35.83424       7.528745  64.13975       7.528745  59.20943 6.357725  79.60093 4.729057  -20.39149      7.923676 
1 1 1 12 28 7  o 94.25679 3.055071  89.82796       4.071339  87.50146       8.142678  92.15443       8.142678  93.02267 4.376717  95.49091 4.263588  -2.468239      6.110142 
1 1 1 12 28 8  o 125.0761 2.285576  158.3783       4.006714  134.1926       8.013429  182.5640       8.013429  115.4077 3.471792  134.7445 2.973565  -19.33678      4.571151 
1 1 1 12 28 9  o 51.43830 4.994331  27.35229       3.618968  24.65422       7.237936  30.05036       7.237936  48.81567 7.413537  54.06093 6.694240  -5.245258      9.988663 
1 1 1 12 28 10 o 130.0677 3.701933  172.7572       6.769409  151.5443       13.53882  193.9702       13.53882  121.9131 5.552650  138.2223 4.897480  -16.30917      7.403866 
1 1 1 12 28 11 o 52.20021 8.108972  28.46706       8.465800  28.46706       8.465800  ?              ?         52.20021 8.108972  ?        ?         ?              ?        
1 1 1 12 28 12 o 99.65202 4.047309  101.6219       5.703105  99.78011       11.40621  103.4637       11.40621  98.72790 5.776590  100.5761 5.670437  -1.848236      8.094618 
1 1 1 12 28 13 o 122.6274 3.835131  153.9354       6.640160  163.8229       13.28032  144.0478       13.28032  126.6590 5.242550  118.5959 5.598980  8.063080       7.670262 
1 1 1 12 28 14 o 131.1579 4.278062  177.5556       7.916492  163.9199       15.83298  191.1914       15.83298  125.9596 6.284945  136.3561 5.805750  -10.39645      8.556124 
1 1 1 12 28 15 o 49.83511 9.160678  27.30382       8.788922  27.30382       8.788922  ?              ?         49.83511 9.160678  ?        ?         ?              ?        
1 1 1 12 28 16 o 22.50123 10.49575  -8.045741      11.56777  -8.045741      11.56777  ?              ?         22.50123 10.49575  ?        ?         ?              ?        
1 1 1 12 28 17 o 87.17886 6.671569  79.35880       11.63240  79.35880       11.63240  ?              ?         87.17886 6.671569  ?        ?         ?              ?        
1 1 1 12 28 18 o 30.12259 12.30575  6.591691       11.76165  6.591691       11.76165  ?              ?         30.12259 12.30575  ?        ?         ?              ?        
1 1 1 12 28 19 o 20.65412 9.908122  -13.02182      11.76165  -13.02182      11.76165  ?              ?         20.65412 9.908122  ?        ?         ?              ?        
1 1 1 12 28 20 o 66.58219 9.002280  48.82376       11.98783  48.82376       11.98783  ?              ?         66.58219 9.002280  ?        ?         ?              ?        
1 1 1 12 28 21 o 28.65897 11.87929  6.074697       11.14771  6.074697       11.14771  ?              ?         28.65897 11.87929  ?        ?         ?              ?        
1 1 1 12 29 0  o 110.1590 3.985928  122.4310       8.756610  122.4310       8.756610  122.4310       8.756610  110.1590 3.985928  110.1590 3.985928  0.000000       0.000000 
1 1 1 12 29 1  o 61.14209 4.117968  38.22535       3.554343  40.81033       7.108687  35.64037       7.108687  63.25600 5.618983  59.02818 6.021435  4.227818       8.235936 
1 1 1 12 29 2  o 88.81804 2.965987  79.89194       3.715904  86.43517       7.431809  73.34872       7.431809  92.50153 4.017128  85.13454 4.364744  7.366997       5.931973 
1 1 1 12 29 3  o 18.77921 6.025183  -4.119808      3.538188  -7.173312      7.076375  -1.066303      7.076375  17.02547 8.007181  20.53295 9.005352  -3.507477      12.05037 
1 1 1 12 29 4  o 74.68019 3.529539  56.75640       3.715904  51.63492       7.431809  61.87789       7.431809  71.25125 5.215213  78.10914 4.757324  -6.857887      7.059078 
1 1 1 12 29 5  f 76.25288 3.492376  59.06673       3.764373  61.10240       7.528745  57.03106       7.528745  77.58769 4.851765  74.91807 5.024653  2.669624       6.984752 
1 1 1 12 29 6  o 83.97366 3.356819  71.70080       3.974402  65.36761       7.948804  78.03400       7.948804  80.20272 4.955446  87.74460 4.529512  -7.541878      6.713637 
1 1 1 12 29 7  o 99.19421 3.067422  99.74780       4.297524  93.99623       8.595049  105.4994       8.595049  96.29506 4.462871  102.0934 4.209406  -5.798302      6.134845 
1 1 1 12 29 8  o 53.97096 5.692871  30.51888       4.329836  33.34620       8.659673  27.69157       8.659673  56.59025 7.651206  51.35167 8.431736  5.238586       11.38574 
1 1 1 12 29 9  o 36.68712 10.89132  14.96055       8.562737  14.96055       8.562737  ?              ?         36.68712 10.89132  ?        ?         ?              ?        
1 1 1 12 29 10 o 26.39949 11.02871  3.005036       9.725976  3.005036       9.725976  ?              ?         26.39949 11.02871  ?        ?         ?              ?        
1 1 1 12 29 11 o 113.7332 4.541086  133.8533       7.302560  136.8422       14.60512  130.8645       14.60512  115.0472 6.347445  112.4193 6.495827  2.627975       9.082171 
1 1 1 12 29 12 o 73.83856 7.220503  56.96644       10.66303  56.96644       10.66303  ?              ?         73.83856 7.220503  ?        ?         ?              ?        
1 1 1 12 29 13 o 58.25730 8.181037  35.96350       9.532103  35.96350       9.532103  ?              ?         58.25730 8.181037  ?        ?         ?              ?        
1 1 1 12 29 14 o 39.22192 12.94707  17.93328       11.79396  17.93328       11.79396  ?              ?         39.22192 12.94707  ?        ?         ?              ?        
1 1 1 12 29 15 o 28.43243 12.01509  3.877466       11.76165  3.877466       11.76165  ?              ?         28.43243 12.01509  ?        ?         ?              ?        
1 1 1 12 29 16 o 28.39148 11.90681  4.394461       11.40621  4.394461       11.40621  ?              ?         28.39148 11.90681  ?        ?         ?              ?        
1 1 1 12 29 17 o 74.35982 8.038965  59.51910       11.95552  59.51910       11.95552  ?              ?         74.35982 8.038965  ?        ?         ?              ?        
1 1 1 12 29 18 o 37.13237 13.03713  16.57616       12.02014  16.57616       12.02014  ?              ?         37.13237 13.03713  ?        ?         ?              ?        
1 1 1 12 29 19 f 36.12421 12.87459  15.70374       11.76165  15.70374       11.76165  ?              ?         36.12421 12.87459  ?        ?         ?              ?        
1 1 1 12 29 20 o 25.48091 11.63887  -2.261855      13.34494  -2.261855      13.34494  ?              ?         25.48091 11.63887  ?        ?         ?              ?        
1 1 1 12 29 21 o 31.59447 12.73927  10.08141       12.40789  10.08141       12.40789  ?              ?         31.59447 12.73927  ?        ?         ?              ?        
1 1 1 12 30 0  o 26.07245 14.55927  10.46916       11.18003  10.46916       11.18003  10.46916       11.18003  26.07245 14.55927  26.07245 14.55927  0.000000       0.000000 
1 1 1 12 30 1  o 23.50014 6.821074  2.342635       3.683592  -0.9693664E-01 7.367185  4.782208       7.367185  21.52263 9.312457  25.47764 9.969272  -3.955011      13.64215 
1 1 1 12 30 2  o 89.99179 3.115547  82.23458       3.958246  76.74151       7.916492  87.72766       7.916492  86.93980 4.552858  93.04378 4.254177  -6.103973      6.231094 
1 1 1 12 30 3  o 18.99595 8.791709  -5.654637      7.916492  -5.654637      7.916492  ?              ?         18.99595 8.791709  ?        ?         ?              ?        
1 1 1 12 30 4  o 111.5349 2.641243  126.0177       4.152120  137.8116       8.304239  114.2237       8.304239  116.8221 3.554226  106.2478 3.907957  10.57423       5.282485 
1 1 1 12 30 5  o 52.09739 5.641644  28.95175       4.039027  25.49434       8.078053  32.40915       8.078053  48.43140 8.651548  55.76338 7.243153  -7.331982      11.28329 
1 1 1 12 30 6  o 82.73083 3.562907  69.89131       4.168275  68.95426       8.336551  70.82837       8.336551  82.16451 5.073085  83.29716 5.004103  -1.132652      7.125815 
1 1 1 12 30 7  o 54.37882 5.825477  32.15065       4.232900  40.61646       8.465800  23.68485       8.465800  62.52813 6.769594  46.22952 9.482473  16.29861       11.65095 
1 1 1 12 30 8  o 58.44185 8.127558  36.09274       9.499791  36.09274       9.499791  ?              ?         58.44185 8.127558  ?        ?         ?              ?        
1 1 1 12 30 9  o 38.00882 12.14254  16.47923       10.40453  16.47923       10.40453  ?              ?         38.00882 12.14254  ?        ?         ?              ?        
1 1 1 12 30 10 o 72.95870 7.418301  55.90013       10.82459  55.90013       10.82459  ?              ?         72.95870 7.418301  ?        ?         ?              ?        
1 1 1 12 30 11 o 25.93334 10.88074  3.005036       9.532103  3.005036       9.532103  ?              ?         25.93334 10.88074  ?        ?         ?              ?        
1 1 1 12 30 12 o 54.63210 11.29583  34.54176       11.92321  34.54176       11.92321  ?              ?         54.63210 11.29583  ?        ?         ?              ?        
1 1 1 12 30 13 o 108.5276 5.656922  121.6232       12.27864  121.6232       12.27864  ?              ?         108.5276 5.656922  ?        ?         ?              ?        
1 1 1 12 30 14 o 43.91553 12.14504  23.29711       11.01847  23.29711       11.01847  ?              ?         43.91553 12.14504  ?        ?         ?              ?        
1 1 1 12 30 15 f 83.95090 7.563170  75.28745       12.69870  75.28745       12.69870  ?              ?         83.95090 7.563170  ?        ?         ?              ?        
1 1 1 12 30 16 o 96.57340 7.210352  99.58625       13.92656  99.58625       13.92656  ?              ?         96.57340 7.210352  ?        ?         ?              ?        
1 1 1 12 30 17 f 36.68099 13.40823  16.28536       12.82795  16.28536       12.82795  ?              ?         36.68099 13.40823  ?        ?         ?              ?        
1 1 1 12 30 18 o 73.98650 9.302375  62.49182       13.76500  62.49182       13.76500  ?              ?         73.98650 9.302375  ?        ?         ?              ?        
1 1 1 12 30 19 o 41.63852 14.35115  23.65254       14.50818  23.65254       14.50818  ?              ?         41.63852 14.35115  ?        ?         ?              ?        
1 1 1 12 31 0  o 15.56201 10.49417  -2.520353      9.112044  -2.520353      9.112044  -2.520353      9.112044  15.56201 10.49417  15.56201 10.49417  0.000000       0.000000 
1 1 1 12 31 1  o 105.8832 2.968618  113.8844       4.442930  109.7000       8.885859  118.0688       8.885859  103.9072 4.275862  107.8591 4.119195  -3.951935      5.937236 
1 1 1 12 31 2  o 53.98098 7.452385  30.56735       8.045741  30.56735       8.045741  ?              ?         53.98098 7.452385  ?        ?         ?              ?        
1 1 1 12 31 3  o 50.09731 5.153891  26.28599       3.651280  26.56064       7.302560  26.01133       7.302560  50.37144 7.248712  49.82319 7.328475  0.5482445      10.30778 
1 1 1 12 31 4  o 84.37442 3.576492  72.86404       4.265213  70.11750       8.530425  75.61058       8.530425  82.74683 5.154532  86.00201 4.959433  -3.255180      7.152984 
1 1 1 12 31 5  o 22.04170 10.00241  -3.618968      9.532103  -3.618968      9.532103  ?              ?         22.04170 10.00241  ?        ?         ?              ?        
1 1 1 12 31 6  o 46.52338 10.43366  24.65422       9.467479  24.65422       9.467479  ?              ?         46.52338 10.43366  ?        ?         ?              ?        
1 1 1 12 31 7  f 101.6231 3.279105  105.6125       4.701427  97.38901       9.402855  113.8359       9.402855  97.57702 4.818171  105.6691 4.449196  -8.092125      6.558209 
1 1 1 12 31 8  o 35.03172 10.01152  13.92656       7.367185  13.92656       7.367185  ?              ?         35.03172 10.01152  ?        ?         ?              ?        
1 1 1 12 31 9  o 58.72433 8.803769  37.19136       10.33991  37.19136       10.33991  ?              ?         58.72433 8.803769  ?        ?         ?              ?        
1 1 1 12 31 10 o 100.7100 5.069337  104.1746       10.21066  104.1746       10.21066  ?              ?         100.7100 5.069337  ?        ?         ?              ?        
1 1 1 12 31 11 o 55.47572 10.57289  35.51112       11.30927  35.51112       11.30927  ?              ?         55.47572 10.57289  ?        ?         ?              ?        
1 1 1 12 31 12 o 94.81015 5.435914  93.05917       10.30760  93.05917       10.30760  ?              ?         94.81015 5.435914  ?        ?         ?              ?        
1 1 1 12 31 13 o 71.20609 8.508459  55.38313       12.11708  55.38313       12.11708  ?              ?         71.20609 8.508459  ?        ?         ?              ?        
1 1 1 12 31 14 o 31.88093 12.75778  9.887537       12.31095  9.887537       12.31095  ?              ?         31.88093 12.75778  ?        ?         ?              ?        
1 1 1 12 31 15 o 28.05174 11.86965  5.137642       11.50315  5.137642       11.50315  ?              ?         28.05174 11.86965  ?        ?         ?              ?        
1 1 1 12 31 16 o 48.86790 13.86857  32.76458       14.18506  32.76458       14.18506  ?              ?         48.86790 13.86857  ?        ?         ?              ?        
1 1 1 12 32 0  o 22.91604 13.86600  6.947125       11.43852  6.947125       11.43852  6.947125       11.43852  22.91604 13.86600  22.91604 13.86600  0.000000       0.000000 
1 1 1 12 32 1  o 37.29998 11.05065  16.05917       8.821234  16.05917       8.821234  ?              ?         37.29998 11.05065  ?        ?         ?              ?        
1 1 1 12 32 2  o 30.05097 11.16801  8.885859       8.950483  8.885859       8.950483  ?              ?         30.05097 11.16801  ?        ?         ?              ?        
1 1 1 12 32 3  o 29.59985 10.93873  8.659673       8.562737  8.659673       8.562737  ?              ?         29.59985 10.93873  ?        ?         ?              ?        
1 1 1 12 32 4  o 117.8624 2.977275  141.5598       4.959925  136.2929       9.919850  146.8267       9.919850  115.6281 4.289552  120.0967 4.129941  -4.468681      5.954550 
1 1 1 12 32 5  o 99.48642 3.571245  101.7512       5.024549  101.4604       10.04910  102.0420       10.04910  99.34027 5.057918  99.63258 5.043079  -0.2923050     7.142491 
1 1 1 12 32 6  o 21.77516 9.772327  -2.067982      8.853546  -2.067982      8.853546  ?              ?         21.77516 9.772327  ?        ?         ?              ?        
1 1 1 12 32 7  o 29.71141 11.19111  8.788922       9.047421  8.788922       9.047421  ?              ?         29.71141 11.19111  ?        ?         ?              ?        
1 1 1 12 32 8  o 51.75814 10.06697  30.72892       10.04910  30.72892       10.04910  ?              ?         51.75814 10.06697  ?        ?         ?              ?        
1 1 1 12 32 9  f 35.34543 11.85457  14.73437       9.887537  14.73437       9.887537  ?              ?         35.34543 11.85457  ?        ?         ?              ?        
1 1 1 12 32 10 o 23.25000 10.64645  -4.071339      11.24465  -4.071339      11.24465  ?              ?         23.25000 10.64645  ?        ?         ?              ?        
1 1 1 12 32 11 o 50.22270 10.35830  29.56567       10.04910  29.56567       10.04910  ?              ?         50.22270 10.35830  ?        ?         ?              ?        
1 1 1 12 32 12 o 84.72954 7.455532  77.77550       12.63408  77.77550       12.63408  ?              ?         84.72954 7.455532  ?        ?         ?              ?        
1 1 1 12 32 13 o 31.88881 12.79806  11.01847       12.44020  11.01847       12.44020  ?              ?         31.88881 12.79806  ?        ?         ?              ?        
1 1 1 12 32 14 o 28.12848 12.59583  1.292489       14.63743  1.292489       14.63743  ?              ?         28.12848 12.59583  ?        ?         ?              ?        
1 1 1 12 33 0  o 30.06050 15.88898  15.70374       12.63408  15.70374       12.63408  15.70374       12.63408  30.06050 15.88898  30.06050 15.88898  0.000000       0.000000 
1 1 1 12 33 1  o 36.59512 11.85174  16.09148       9.887537  16.09148       9.887537  ?              ?         36.59512 11.85174  ?        ?         ?              ?        
1 1 1 12 33 2  o 35.43866 11.30085  14.92824       9.015107  14.92824       9.015107  ?              ?         35.43866 11.30085  ?        ?         ?              ?        
1 1 1 12 33 3  o 40.23256 12.28516  20.06589       10.79228  20.06589       10.79228  ?              ?         40.23256 12.28516  ?        ?         ?              ?        
1 1 1 12 33 4  o 61.54812 8.504856  41.55351       10.46916  41.55351       10.46916  ?              ?         61.54812 8.504856  ?        ?         ?              ?        
1 1 1 12 33 5  o 33.55808 11.46062  13.15107       9.241293  13.15107       9.241293  ?              ?         33.55808 11.46062  ?        ?         ?              ?        
1 1 1 12 33 6  o 76.11541 5.964451  60.71465       9.079732  60.71465       9.079732  ?              ?         76.11541 5.964451  ?        ?         ?              ?        
1 1 1 12 33 7  o 93.71475 6.240758  92.67142       11.69702  92.67142       11.69702  ?              ?         93.71475 6.240758  ?        ?         ?              ?        
1 1 1 12 33 8  o 27.21091 11.55176  4.717583       10.95384  4.717583       10.95384  ?              ?         27.21091 11.55176  ?        ?         ?              ?        
1 1 1 12 33 9  o 40.28731 13.27977  21.81075       12.40789  21.81075       12.40789  ?              ?         40.28731 13.27977  ?        ?         ?              ?        
1 1 1 12 33 10 o 35.17211 12.51783  15.38061       11.11540  15.38061       11.11540  ?              ?         35.17211 12.51783  ?        ?         ?              ?        
1 1 1 12 34 0  o 39.86315 15.97429  25.13890       12.31095  25.13890       12.31095  25.13890       12.31095  39.86315 15.97429  39.86315 15.97429  0.000000       0.000000 
1 1 1 12 34 1  o 23.05508 10.24835  -0.1292489     9.532103  -0.1292489     9.532103  ?              ?         23.05508 10.24835  ?        ?         ?              ?        
1 1 1 12 34 2  o 86.45283 6.036150  79.13261       10.43684  79.13261       10.43684  ?              ?         86.45283 6.036150  ?        ?         ?              ?        
1 1 1 12 34 3  o 56.91425 9.168921  36.70667       10.43684  36.70667       10.43684  ?              ?         56.91425 9.168921  ?        ?         ?              ?        
1 1 1 12 34 4  o 37.28113 12.69635  17.70709       11.34159  17.70709       11.34159  ?              ?         37.28113 12.69635  ?        ?         ?              ?        
1 1 1 13 0  1  o 400.1177 4.236759  1601.781       33.89552  1601.781       33.89552  1601.781       33.89552  400.1177 4.236759  400.1177 4.236759  0.000000       0.000000 
1 1 1 13 0  2  o 56.58192 2.958108  32.27990       3.328158  32.27990       3.328158  32.27990       3.328158  56.58192 2.958108  56.58192 2.958108  0.000000       0.000000 
1 1 1 13 0  3  o 58.67085 3.214564  34.73563       3.748217  34.73563       3.748217  34.73563       3.748217  58.67085 3.214564  58.67085 3.214564  0.000000       0.000000 
1 1 1 13 0  4  o 568.1423 5.702853  3230.026       64.78599  3230.026       64.78599  3230.026       64.78599  568.1423 5.702853  568.1423 5.702853  0.000000       0.000000 
1 1 1 13 0  5  o 155.8268 2.468969  243.0201       7.690307  243.0201       7.690307  243.0201       7.690307  155.8268 2.468969  155.8268 2.468969  0.000000       0.000000 
1 1 1 13 0  6  o 395.1068 4.139137  1561.940       32.69996  1561.940       32.69996  1561.940       32.69996  395.1068 4.139137  395.1068 4.139137  0.000000       0.000000 
1 1 1 13 0  7  o 331.8687 3.481640  1101.911       23.10323  1101.911       23.10323  1101.911       23.10323  331.8687 3.481640  331.8687 3.481640  0.000000       0.000000 
1 1 1 13 0  8  o 61.34975 3.285336  37.96685       4.006714  37.96685       4.006714  37.96685       4.006714  61.34975 3.285336  61.34975 3.285336  0.000000       0.000000 
1 1 1 13 0  9  o 491.2277 5.033241  2414.853       49.43769  2414.853       49.43769  2414.853       49.43769  491.2277 5.033241  491.2277 5.033241  0.000000       0.000000 
1 1 1 13 0  10 o 525.8117 5.172315  2766.960       54.38146  2766.960       54.38146  2766.960       54.38146  525.8117 5.172315  525.8117 5.172315  0.000000       0.000000 
1 1 1 13 0  11 o 528.8575 5.371771  2799.272       56.80487  2799.272       56.80487  2799.272       56.80487  528.8575 5.371771  528.8575 5.371771  0.000000       0.000000 
1 1 1 13 0  12 o 94.01044 2.633940  88.60010       4.943769  88.60010       4.943769  88.60010       4.943769  94.01044 2.633940  94.01044 2.633940  0.000000       0.000000 
1 1 1 13 0  13 o 447.3600 5.079144  2003.390       45.43098  2003.390       45.43098  2003.390       45.43098  447.3600 5.079144  447.3600 5.079144  0.000000       0.000000 
1 1 1 13 0  14 o 67.50341 4.639676  46.23878       6.203945  46.23878       6.203945  46.23878       6.203945  67.50341 4.639676  67.50341 4.639676  0.000000       0.000000 
1 1 1 13 0  15 o 87.33424 2.911466  76.54763       5.073017  76.54763       5.073017  76.54763       5.073017  87.33424 2.911466  87.33424 2.911466  0.000000       0.000000 
1 1 1 13 0  16 o 130.9269 2.643116  171.6748       6.914814  171.6748       6.914814  171.6748       6.914814  130.9269 2.643116  130.9269 2.643116  0.000000       0.000000 
1 1 1 13 0  17 o 150.8053 2.776826  227.7365       8.368864  227.7365       8.368864  227.7365       8.368864  150.8053 2.776826  150.8053 2.776826  0.000000       0.000000 
1 1 1 13 0  18 o 459.5199 5.528737  2115.771       50.79480  2115.771       50.79480  2115.771       50.79480  459.5199 5.528737  459.5199 5.528737  0.000000       0.000000 
1 1 1 13 0  19 o 160.5461 2.940663  258.1423       9.435166  258.1423       9.435166  258.1423       9.435166  160.5461 2.940663  160.5461 2.940663  0.000000       0.000000 
1 1 1 13 0  20 o 154.9589 3.162031  240.5644       9.790600  240.5644       9.790600  240.5644       9.790600  154.9589 3.162031  154.9589 3.162031  0.000000       0.000000 
1 1 1 13 0  21 o 228.3207 3.624986  522.1977       16.54385  522.1977       16.54385  522.1977       16.54385  228.3207 3.624986  228.3207 3.624986  0.000000       0.000000 
1 1 1 13 0  22 o 211.6778 3.383088  448.8167       14.31431  448.8167       14.31431  448.8167       14.31431  211.6778 3.383088  211.6778 3.383088  0.000000       0.000000 
1 1 1 13 0  23 o 141.0968 3.278740  199.5602       9.241293  199.5602       9.241293  199.5602       9.241293  141.0968 3.278740  141.0968 3.278740  0.000000       0.000000 
1 1 1 13 0  24 o 182.3965 3.217577  333.3005       11.72933  333.3005       11.72933  333.3005       11.72933  182.3965 3.217577  182.3965 3.217577  0.000000       0.000000 
1 1 1 13 0  25 o 106.0131 4.251473  113.1251       8.982796  113.1251       8.982796  113.1251       8.982796  106.0131 4.251473  106.0131 4.251473  0.000000       0.000000 
1 1 1 13 0  26 o 35.77697 13.93496  17.77172       9.467479  17.77172       9.467479  17.77172       9.467479  35.77697 13.93496  35.77697 13.93496  0.000000       0.000000 
1 1 1 13 0  27 o 162.2182 3.839181  264.0231       12.44020  264.0231       12.44020  264.0231       12.44020  162.2182 3.839181  162.2182 3.839181  0.000000       0.000000 
1 1 1 13 0  28 f 141.8993 4.667803  202.5976       13.21570  202.5976       13.21570  202.5976       13.21570  141.8993 4.667803  141.8993 4.667803  0.000000       0.000000 
1 1 1 13 0  29 o 63.41204 11.07370  43.97693       12.86026  43.97693       12.86026  43.97693       12.86026  63.41204 11.07370  63.41204 11.07370  0.000000       0.000000 
1 1 1 13 0  30 o 158.9776 4.734825  254.4910       15.02518  254.4910       15.02518  254.4910       15.02518  158.9776 4.734825  158.9776 4.734825  0.000000       0.000000 
1 1 1 13 0  31 o 24.51017 15.45624  4.588334       15.67142  4.588334       15.67142  4.588334       15.67142  24.51017 15.45624  24.51017 15.45624  0.000000       0.000000 
1 1 1 13 0  32 o 24.62927 16.39739  -1.712547      20.80906  -1.712547      20.80906  -1.712547      20.80906  24.62927 16.39739  24.62927 16.39739  0.000000       0.000000 
1 1 1 13 0  33 o 45.44278 19.69899  32.18296       18.35334  32.18296       18.35334  32.18296       18.35334  45.44278 19.69899  45.44278 19.69899  0.000000       0.000000 
1 1 1 13 0  34 o 27.89122 17.72961  7.205624       21.00294  7.205624       21.00294  7.205624       21.00294  27.89122 17.72961  27.89122 17.72961  0.000000       0.000000 
1 1 1 13 0  35 f 144.7986 9.203374  219.6908       26.43139  219.6908       26.43139  219.6908       26.43139  144.7986 9.203374  144.7986 9.203374  0.000000       0.000000 
1 1 1 13 1  0  o 222.4055 2.674113  494.8939       11.89089  494.8939       11.89089  494.8939       11.89089  222.4055 2.674113  222.4055 2.674113  0.000000       0.000000 
1 1 1 13 1  1  f 393.3175 2.100702  1547.626       11.68086  1594.220       23.36173  1501.032       23.36173  399.2407 2.925770  387.3943 3.015240  11.84647       4.201405 
1 1 1 13 1  2  f 395.6507 2.067628  1565.802       11.56777  1538.514       23.13554  1593.089       23.13554  392.2022 2.949441  399.0991 2.898471  -6.896912      4.135255 
1 1 1 13 1  3  o 669.4939 3.310701  4484.693       31.34285  4411.683       62.68569  4557.703       62.68569  664.0413 4.720015  674.9465 4.643753  -10.90521      6.621403 
1 1 1 13 1  4  o 197.1285 1.264676  388.8937       3.522031  409.3311       7.044063  368.4562       7.044063  202.3123 1.740888  191.9447 1.834919  10.36758       2.529352 
1 1 1 13 1  5  o 272.2534 1.548937  741.4845       5.961604  718.3329       11.92321  764.6361       11.92321  268.0016 2.224466  276.5052 2.156054  -8.503693      3.097874 
1 1 1 13 1  6  o 361.8824 1.926340  1310.131       9.855226  1270.549       19.71045  1349.714       19.71045  356.4134 2.765111  367.3513 2.682779  -10.93793      3.852680 
1 1 1 13 1  7  o 457.6776 2.326577  2095.431       15.05749  2062.812       30.11498  2128.050       30.11498  454.1141 3.315795  461.2411 3.264560  -7.127075      4.653155 
1 1 1 13 1  8  o 227.2673 1.392443  516.5754       4.475242  511.9870       8.950483  521.1637       8.950483  226.2578 1.977939  228.2768 1.960446  -2.018921      2.784886 
1 1 1 13 1  9  o 225.0536 1.423150  506.9948       4.523710  477.3806       9.047421  536.6089       9.047421  218.4742 2.070592  231.6329 1.952965  -13.15869      2.846300 
1 1 1 13 1  10 o 217.9614 1.305104  475.1349       4.022871  472.8246       8.045741  477.4453       8.045741  217.4314 1.850179  218.4914 1.841203  -1.059967      2.610209 
1 1 1 13 1  11 f 324.3864 1.754559  1052.797       8.045742  1087.726       16.09148  1017.867       16.09148  329.7703 2.439802  319.0024 2.522157  10.76785       3.509118 
1 1 1 13 1  12 o 320.2262 1.937574  1025.913       8.772766  1050.502       17.54553  1001.323       17.54553  324.0656 2.707096  316.3868 2.772798  7.678833       3.875148 
1 1 1 13 1  13 o 125.4460 1.311958  157.4413       2.326479  162.8536       4.652959  152.0290       4.652959  127.6032 1.823214  123.2888 1.887017  4.314453       2.623917 
1 1 1 13 1  14 o 451.0266 2.966095  2036.429       18.91880  2021.646       37.83760  2051.212       37.83760  449.3878 4.209905  452.6654 4.179423  -3.277557      5.932190 
1 1 1 13 1  15 o 276.5078 1.723351  765.0077       6.737096  743.9564       13.47419  786.0593       13.47419  272.7011 2.470505  280.3145 2.403407  -7.613312      3.446703 
1 1 1 13 1  16 o 214.9509 1.504577  462.3070       4.572178  476.1205       9.144357  448.4935       9.144357  218.1641 2.095752  211.7377 2.159359  6.426361       3.009154 
1 1 1 13 1  17 o 137.0505 1.358727  187.8955       2.633445  188.7680       5.266891  187.0231       5.266891  137.3688 1.917062  136.7322 1.925987  0.6365662      2.717453 
1 1 1 13 1  18 o 308.3505 1.893223  951.4978       8.255772  946.9094       16.51154  956.0861       16.51154  307.6064 2.683874  309.0945 2.670954  -1.488007      3.786447 
1 1 1 13 1  19 o 247.3445 1.714344  612.4134       5.993915  634.0949       11.98783  590.7319       11.98783  251.7274 2.381114  242.9617 2.467021  8.765717       3.428687 
1 1 1 13 1  20 o 202.7670 1.566914  411.4961       4.491398  397.9895       8.982796  425.0026       8.982796  199.4364 2.252045  206.0975 2.179259  -6.661102      3.133827 
1 1 1 13 1  21 f 208.1221 1.657738  433.5007       4.879144  431.0126       9.758288  435.9887       9.758288  207.5243 2.351119  208.7198 2.337653  -1.195465      3.315476 
1 1 1 13 1  22 o 143.2819 1.610890  205.4895       3.263534  210.1586       6.527067  200.8204       6.527067  144.9113 2.252091  141.6526 2.303900  3.258698       3.221780 
1 1 1 13 1  23 o 64.29005 2.793319  41.63428       2.520353  47.53127       5.040706  35.73731       5.040706  68.87628 3.659247  59.70381 4.221427  9.172470       5.586639 
1 1 1 13 1  24 o 135.0434 1.752719  182.6771       3.344314  173.7104       6.688628  191.6437       6.688628  131.7235 2.538889  138.3633 2.417052  -6.639816      3.505439 
1 1 1 13 1  25 o 88.95927 2.481551  82.44461       2.940411  50.92405       5.880823  113.9652       5.880823  71.24298 4.127300  106.6756 2.756406  -35.43258      4.963102 
1 1 1 13 1  26 o 241.1155 1.871526  582.2015       6.381662  580.0688       12.76332  584.3340       12.76332  240.6733 2.651587  241.5577 2.641879  -0.8844757     3.743052 
1 1 1 13 1  27 o 93.53273 2.884675  88.09925       3.796685  78.00168       7.593370  98.19681       7.593370  88.13485 4.307814  98.93060 3.837726  -10.79575      5.769350 
1 1 1 13 1  28 o 17.54002 5.810935  -7.690307      3.667436  -4.976081      7.334872  -10.40453      7.334872  18.81677 8.608986  16.26327 7.807253  2.553503       11.62187 
1 1 1 13 1  29 f 165.1516 2.086128  273.8299       4.862988  293.3626       9.725976  254.2971       9.725976  171.0651 2.842770  159.2380 3.053912  11.82716       4.172256 
1 1 1 13 1  30 o 59.41023 6.266101  38.58078       4.782208  54.93076       9.564416  22.23080       9.564416  73.52095 6.504551  45.29951 10.71200  28.22144       12.53220 
1 1 1 13 1  31 o 30.72252 8.394645  6.107009       5.412295  11.92321       10.82459  0.2908099      10.82459  35.02172 12.36417  26.42332 11.35815  8.598400       16.78929 
1 1 1 13 1  32 o 126.6722 3.409318  162.4335       6.107008  160.0747       12.21402  164.7923       12.21402  125.7411 4.856811  127.6032 4.785935  -1.862122      6.818635 
1 1 1 13 1  33 o 112.6801 4.229980  130.0567       6.720941  118.8443       13.44188  141.2690       13.44188  107.7048 6.240149  117.6554 5.712394  -9.950600      8.459959 
1 1 1 13 1  34 o 104.0740 5.323409  113.1089       7.787243  126.9547       15.57449  99.26312       15.57449  110.7258 7.032906  97.42206 7.993307  13.30379       10.64682 
1 1 1 13 1  35 o 77.74501 11.38793  67.17709       17.70709  67.17709       17.70709  ?              ?         77.74501 11.38793  ?        ?         ?              ?        
1 1 1 13 1  36 o 59.70687 16.01092  46.33571       19.51658  46.33571       19.51658  ?              ?         59.70687 16.01092  ?        ?         ?              ?        
1 1 1 13 1  37 o 148.7749 7.384413  235.5560       21.97231  235.5560       21.97231  ?              ?         148.7749 7.384413  ?        ?         ?              ?        
1 1 1 13 2  0  o 98.13058 2.241689  96.45196       4.394461  96.45196       4.394461  96.45196       4.394461  98.13058 2.241689  98.13058 2.241689  0.000000       0.000000 
1 1 1 13 2  1  o 699.0918 3.479070  4889.856       34.39635  4889.646       68.79270  4890.066       68.79270  699.0768 4.920253  699.1068 4.920043  -0.3002930E-01 6.958140 
1 1 1 13 2  2  o 713.5851 3.541451  5095.006       35.73731  5151.666       71.47462  5038.347       71.47462  717.5552 4.980426  709.6151 5.036155  7.940125       7.082902 
1 1 1 13 2  3  o 353.7366 1.870649  1251.824       9.354385  1211.159       18.70877  1292.489       18.70877  347.9887 2.688129  359.4845 2.602167  -11.49582      3.741298 
1 1 1 13 2  4  o 386.8315 2.057236  1497.542       11.24465  1425.744       22.48930  1569.339       22.48930  377.5513 2.978311  396.1117 2.838757  -18.56046      4.114472 
1 1 1 13 2  5  o 133.1036 1.116761  177.2810       2.100294  168.6698       4.200588  185.8922       4.200588  129.8688 1.617243  136.3384 1.540501  -6.469559      2.233521 
1 1 1 13 2  6  o 527.2721 2.674966  2783.600       19.92048  2947.811       39.84096  2619.389       39.84096  542.8438 3.669653  511.7003 3.892998  31.14349       5.349933 
1 1 1 13 2  7  o 270.4155 1.542136  731.3870       5.896979  719.9808       11.79396  742.7932       11.79396  268.3064 2.197852  272.5245 2.163835  -4.218048      3.084272 
1 1 1 13 2  8  o 462.7582 2.395552  2142.768       15.67142  2074.347       31.34285  2211.189       31.34285  455.3654 3.441505  470.1509 3.333275  -14.78549      4.791104 
1 1 1 13 2  9  o 181.3185 1.243370  329.1807       3.182753  306.8045       6.365506  351.5569       6.365506  175.1481 1.817178  187.4889 1.697569  -12.34084      2.486740 
1 1 1 13 2  10 o 351.5693 1.895744  1236.911       9.419011  1183.823       18.83802  1290.000       18.83802  344.0190 2.737933  359.1196 2.622806  -15.10056      3.791489 
1 1 1 13 2  11 o 221.4236 1.387938  490.3701       4.345993  484.9417       8.691985  495.7986       8.691985  220.1978 1.973677  222.6494 1.951944  -2.451630      2.775876 
1 1 1 13 2  12 o 215.1018 1.471165  462.7756       4.475242  460.5460       8.950483  465.0051       8.950483  214.5835 2.085547  215.6200 2.075522  -1.036499      2.942329 
1 1 1 13 2  13 o 386.2591 2.333568  1492.824       12.74717  1495.151       25.49434  1490.498       25.49434  386.5602 3.297589  385.9579 3.302736  0.6023560      4.667136 
1 1 1 13 2  14 o 221.3723 1.901266  490.6448       5.945447  463.5833       11.89089  517.7063       11.89089  215.2601 2.761983  227.4845 2.613562  -12.22443      3.802533 
1 1 1 13 2  15 o 331.7935 1.994684  1101.863       9.354385  1059.453       18.70877  1144.272       18.70877  325.4025 2.874712  338.1845 2.766060  -12.78201      3.989368 
1 1 1 13 2  16 o 253.4844 1.620041  643.3685       5.800042  605.6602       11.60008  681.0768       11.60008  246.0464 2.357296  260.9224 2.222899  -14.87602      3.240081 
1 1 1 13 2  17 o 335.2462 2.102735  1124.934       9.968318  1107.016       19.93664  1142.851       19.93664  332.5739 2.997324  337.9184 2.949919  -5.344452      4.205469 
1 1 1 13 2  18 o 265.2225 1.774653  703.8892       6.656316  707.7667       13.31263  700.0117       13.31263  265.9535 2.502812  264.4915 2.516646  1.461975       3.549306 
1 1 1 13 2  19 o 79.58299 1.869417  63.46119       2.100294  59.13135       4.200588  67.79103       4.200588  76.86266 2.732528  82.30332 2.551895  -5.440659      3.738834 
1 1 1 13 2  20 o 17.64265 4.792782  0.2584977      1.971045  -4.329836      3.942090  4.846832       3.942090  12.74184 5.987863  22.54346 7.485222  -9.801614      9.585565 
1 1 1 13 2  21 o 147.7268 1.633282  218.5437       3.408938  207.5090       6.817877  229.5783       6.817877  143.9920 2.367450  151.4616 2.250695  -7.469620      3.266564 
1 1 1 13 2  22 o 175.7547 1.657902  309.2117       4.119807  301.4084       8.239614  317.0151       8.239614  173.5348 2.374053  177.9747 2.314827  -4.439941      3.315804 
1 1 1 13 2  23 o 94.14873 1.948682  88.95552       2.584977  80.13429       5.169954  97.77676       5.169954  89.46399 2.889405  98.83346 2.615488  -9.369469      3.897363 
1 1 1 13 2  24 o 77.09637 2.684179  59.84222       2.908099  52.11961       5.816198  67.56484       5.816198  72.08796 4.034099  82.10480 3.541936  -10.01684      5.368358 
1 1 1 13 2  25 o 57.42369 3.994139  34.81641       3.005036  49.63156       6.010072  20.00126       6.010072  70.32355 4.273158  44.52383 6.749276  25.79972       7.988279 
1 1 1 13 2  26 f 166.6044 1.906752  278.0304       4.491398  285.3815       8.982796  270.6794       8.982796  168.8105 2.660614  164.3983 2.732022  4.412277       3.813504 
1 1 1 13 2  27 o 201.8511 1.746224  408.4748       4.976081  436.2795       9.952163  380.6702       9.952163  208.7385 2.383883  194.9636 2.552312  13.77484       3.492448 
1 1 1 13 2  28 o 125.1152 2.456230  157.0535       4.345993  156.1972       8.691985  157.9098       8.691985  124.7730 3.483121  125.4574 3.464120  -0.6843948     4.912459 
1 1 1 13 2  29 o 126.9316 2.710333  161.9004       4.862988  156.1972       9.725976  167.6035       9.725976  124.6850 3.900218  129.1781 3.764561  -4.493065      5.420666 
1 1 1 13 2  30 o 39.28239 7.983264  16.56001       4.717583  13.44188       9.435166  19.67814       9.435166  35.98354 11.56988  42.58124 11.00309  -6.597698      15.96653 
1 1 1 13 2  31 o 109.3489 3.775516  121.2031       5.832355  127.5686       11.66471  114.8376       11.66471  112.2595 5.195422  106.4382 5.479568  5.821289       7.551031 
1 1 1 13 2  32 o 27.62618 12.15053  -1.486362      12.95720  -1.486362      12.95720  ?              ?         27.62618 12.15053  ?        ?         ?              ?        
1 1 1 13 2  33 o 31.46461 13.43306  2.875787       14.96055  2.875787       14.96055  ?              ?         31.46461 13.43306  ?        ?         ?              ?        
1 1 1 13 2  34 o 149.7061 3.795855  229.2067       8.013429  248.8040       16.02686  209.6093       16.02686  156.2514 5.128550  143.1608 5.597502  13.09056       7.591709 
1 1 1 13 2  35 o 48.93085 16.17940  30.01805       18.41796  30.01805       18.41796  ?              ?         48.93085 16.17940  ?        ?         ?              ?        
1 1 1 13 2  36 o 31.24208 14.30913  -4.717583      20.32438  -4.717583      20.32438  ?              ?         31.24208 14.30913  ?        ?         ?              ?        
1 1 1 13 3  0  o 699.4839 6.939926  4896.851       97.06590  4896.851       97.06590  4896.851       97.06590  699.4839 6.939926  699.4839 6.939926  0.000000       0.000000 
1 1 1 13 3  1  o 475.0870 2.452963  2257.832       16.47923  2294.199       32.95846  2221.465       32.95846  478.9145 3.440954  471.2596 3.496848  7.654907       4.905926 
1 1 1 13 3  2  o 514.6648 2.619781  2649.973       19.06421  2710.704       38.12841  2589.242       38.12841  520.5648 3.662216  508.7648 3.747155  11.79999       5.239561 
1 1 1 13 3  3  o 372.9546 2.009638  1391.315       10.59841  1367.388       21.19681  1415.243       21.19681  369.7468 2.866395  376.1624 2.817508  -6.415558      4.019276 
1 1 1 13 3  4  o 424.1719 2.203465  1799.839       13.21570  1837.919       26.43139  1761.759       26.43139  428.6607 3.083020  419.6832 3.148970  8.977478       4.406929 
1 1 1 13 3  5  o 385.1417 2.054011  1484.326       11.18003  1547.497       22.36005  1421.156       22.36005  393.3426 2.842313  376.9407 2.965991  16.40182       4.108022 
1 1 1 13 3  6  o 370.2390 1.974890  1371.104       10.33991  1354.690       20.67982  1387.519       20.67982  368.0222 2.809588  372.4557 2.776144  -4.433502      3.949780 
1 1 1 13 3  7  o 458.1256 2.374074  2099.551       15.38061  2076.221       30.76123  2122.880       30.76123  455.5794 3.376055  460.6718 3.338736  -5.092377      4.748147 
1 1 1 13 3  8  o 675.9324 3.344952  4572.405       31.97293  4515.083       63.94587  4629.726       63.94587  671.6921 4.760058  680.1725 4.700709  -8.480408      6.689905 
1 1 1 13 3  9  o 262.4312 1.532682  688.9288       5.686950  671.6094       11.37390  706.2480       11.37390  259.1314 2.194620  265.7310 2.140115  -6.599579      3.065363 
1 1 1 13 3  10 o 89.22513 1.372784  79.73040       1.728703  73.86572       3.457407  85.59505       3.457407  85.93869 2.011554  92.51157 1.868635  -6.572884      2.745569 
1 1 1 13 3  11 o 258.7238 1.586276  669.8160       5.800042  698.4931       11.60008  641.1389       11.60008  264.2658 2.194776  253.1817 2.290862  11.08408       3.172553 
1 1 1 13 3  12 o 76.92435 1.668424  59.30907       1.809484  64.65674       3.618968  53.96140       3.618968  80.40027 2.250594  73.44842 2.463612  6.951851       3.336849 
1 1 1 13 3  13 o 204.8109 1.416805  419.5741       4.103651  416.6983       8.207302  422.4499       8.207302  204.1088 2.010522  205.5129 1.996785  -1.404144      2.833610 
1 1 1 13 3  14 o 332.5411 2.083830  1108.341       9.774444  1016.219       19.54889  1200.463       19.54889  318.6899 3.067071  346.3924 2.821784  -27.70248      4.167660 
1 1 1 13 3  15 o 165.7283 1.641658  274.8800       3.845154  286.2862       7.690307  263.4738       7.690307  169.1696 2.272958  162.2871 2.369352  6.882477       3.283317 
1 1 1 13 3  16 o 115.6395 1.412750  133.7726       2.310323  132.5447       4.620646  135.0004       4.620646  115.1086 2.007082  116.1704 1.988737  -1.061798      2.825501 
1 1 1 13 3  17 o 307.4991 1.942310  947.2325       8.433488  886.5825       16.86698  1007.883       16.86698  297.6372 2.833479  317.3609 2.657381  -19.72363      3.884620 
1 1 1 13 3  18 o 301.5089 1.946703  910.7197       8.288082  852.8162       16.57616  968.6232       16.57616  291.9066 2.839293  311.1112 2.664026  -19.20459      3.893407 
1 1 1 13 3  19 o 34.45712 4.227355  13.29648       1.922577  22.00462       3.845154  4.588334       3.845154  46.86245 4.102596  22.05178 7.392621  24.81067       8.454711 
1 1 1 13 3  20 o 219.4158 1.614569  481.8559       5.008393  467.6870       10.01679  496.0248       10.01679  216.1870 2.316695  222.6446 2.249502  -6.457565      3.229138 
1 1 1 13 3  21 o 94.46988 1.707515  89.40791       2.278011  94.90097       4.556022  83.91483       4.556022  97.37719 2.339368  91.56256 2.487929  5.814629       3.415030 
1 1 1 13 3  22 o 287.2434 1.973074  826.2072       8.013429  806.8036       16.02686  845.6107       16.02686  283.8658 2.822963  290.6209 2.757348  -6.755096      3.946149 
1 1 1 13 3  23 o 43.18650 4.562363  19.12883       2.698070  16.25304       5.396140  22.00462       5.396140  39.57668 7.072405  46.79631 5.765561  -7.219635      9.124725 
1 1 1 13 3  24 o 138.8346 1.786842  193.0655       3.505875  201.3697       7.011751  184.7612       7.011751  141.8253 2.471967  135.8439 2.580812  5.981384       3.573683 
1 1 1 13 3  25 o 56.26282 3.896800  32.71611       2.972723  22.13387       5.945447  43.29836       5.945447  46.85852 6.344041  65.66712 4.526958  -18.80860      7.793601 
1 1 1 13 3  26 o 103.8895 2.584920  108.2459       3.796685  111.2833       7.593370  105.2086       7.593370  105.3513 3.603834  102.4276 3.706700  2.923637       5.169840 
1 1 1 13 3  27 o 56.93998 4.643967  32.87768       3.715904  37.09442       7.431809  28.66093       7.431809  60.64278 6.127531  53.23717 6.979905  7.405602       9.287933 
1 1 1 13 3  28 o 310.0470 1.961088  963.5986       8.595049  996.5410       17.19010  930.6564       17.19010  315.3595 2.725477  304.7345 2.820504  10.62497       3.922176 
1 1 1 13 3  29 o 117.8673 3.048752  139.8957       5.073017  149.4117       10.14603  130.3798       10.14603  121.9041 4.161484  113.8306 4.456637  8.073425       6.097504 
1 1 1 13 3  30 o 127.7233 2.823270  164.6954       5.073017  183.9534       10.14603  145.4373       10.14603  135.2622 3.750505  120.1843 4.221033  15.07796       5.646539 
1 1 1 13 3  31 o 107.5500 3.823992  117.2449       5.816198  117.7457       11.63240  116.7440       11.63240  107.7828 5.396221  107.3171 5.419637  0.4656754      7.647985 
1 1 1 13 3  32 o 78.77402 5.635808  64.41440       6.236257  72.73479       12.47251  56.09401       12.47251  84.05521 7.419240  73.49284 8.485530  10.56236       11.27162 
1 1 1 13 3  33 o 33.89767 13.56732  8.465800       13.92656  8.465800       13.92656  ?              ?         33.89767 13.56732  ?        ?         ?              ?        
1 1 1 13 3  34 o 68.66264 13.01349  54.21989       17.22241  54.21989       17.22241  ?              ?         68.66264 13.01349  ?        ?         ?              ?        
1 1 1 13 3  35 o 31.16760 13.90186  -0.8724298     17.67478  -0.8724298     17.67478  ?              ?         31.16760 13.90186  ?        ?         ?              ?        
1 1 1 13 3  36 o 126.7279 8.758327  172.9996       22.19849  172.9996       22.19849  ?              ?         126.7279 8.758327  ?        ?         ?              ?        
1 1 1 13 4  0  o 600.6917 5.991041  3610.890       71.95930  3610.890       71.95930  3610.890       71.95930  600.6917 5.991041  600.6917 5.991041  0.000000       0.000000 
1 1 1 13 4  1  o 721.6335 3.583518  5211.637       36.56127  5353.035       73.12254  5070.239       73.12254  731.4307 4.998597  711.8365 5.136189  19.59418       7.167037 
1 1 1 13 4  2  o 84.61191 1.292369  72.46014       1.518674  88.18002       3.037348  56.74025       3.037348  93.90131 1.617309  75.32249 2.016229  18.57882       2.584737 
1 1 1 13 4  3  o 631.1794 3.138527  3985.824       28.01469  4013.597       56.02938  3958.052       56.02938  633.3795 4.423049  628.9794 4.453991  4.400085       6.277054 
1 1 1 13 4  4  o 673.8595 3.358866  4543.824       32.00525  4459.732       64.01050  4627.917       64.01050  667.6199 4.793933  680.0991 4.705968  -12.47925      6.717732 
1 1 1 13 4  5  o 675.1030 3.362402  4560.368       32.10218  4564.229       64.20437  4556.507       64.20437  675.3890 4.753140  674.8171 4.757168  0.5719604      6.724804 
1 1 1 13 4  6  o 230.6662 1.396669  532.1337       4.556022  528.7248       9.112044  535.5426       9.112044  229.9273 1.981506  231.4051 1.968851  -1.477859      2.793339 
1 1 1 13 4  7  f 429.4178 2.232279  1844.704       13.55497  1814.137       27.10995  1875.272       27.10995  425.8586 3.182975  432.9770 3.130646  -7.118317      4.464558 
1 1 1 13 4  8  o 402.3740 2.109565  1621.039       11.98783  1523.004       23.97566  1719.074       23.97566  390.1919 3.072291  414.5561 2.891727  -24.36420      4.219130 
1 1 1 13 4  9  o 163.2260 1.232747  266.5919       2.843475  254.6202       5.686950  278.5636       5.686950  159.5588 1.782086  166.8932 1.703769  -7.334412      2.465494 
1 1 1 13 4  10 o 249.7303 1.484295  624.3528       5.234579  662.9820       10.46916  585.7234       10.46916  257.4645 2.033126  241.9962 2.163084  15.46838       2.968591 
1 1 1 13 4  11 o 352.9745 2.120417  1246.557       10.58225  1215.424       21.16450  1277.690       21.16450  348.5645 3.035952  357.3846 2.961026  -8.820099      4.240835 
1 1 1 13 4  12 o 120.0669 1.284838  144.2094       2.181074  140.3643       4.362149  148.0546       4.362149  118.4656 1.841104  121.6681 1.792643  -3.202515      2.569675 
1 1 1 13 4  13 o 181.9053 1.783613  331.0225       4.588334  333.0420       9.176668  329.0030       9.176668  182.4604 2.514701  181.3502 2.530096  1.110199       3.567227 
1 1 1 13 4  14 o 127.1293 1.267135  161.6580       2.278011  159.5577       4.556022  163.7583       4.556022  126.3032 1.803605  127.9553 1.780318  -1.652100      2.534270 
1 1 1 13 4  15 o 225.5157 1.713593  509.0627       5.460764  532.5052       10.92153  485.6203       10.92153  230.7132 2.366906  220.3181 2.478581  10.39507       3.427186 
1 1 1 13 4  16 o 218.3027 1.497668  476.9606       4.620646  456.9593       9.241293  496.9619       9.241293  213.7217 2.161993  222.8838 2.073119  -9.162155      2.995335 
1 1 1 13 4  17 f 38.14499 3.209376  14.96056       1.664079  19.67814       3.328158  10.24297       3.328158  44.32874 3.753951  31.96123 5.206555  12.36751       6.418751 
1 1 1 13 4  18 o 148.0929 1.427294  219.4322       2.988880  223.4390       5.977760  215.4255       5.977760  149.4457 1.999977  146.7402 2.036852  2.705551       2.854588 
1 1 1 13 4  19 o 153.6160 1.424959  236.5900       3.085816  258.3362       6.171633  214.8439       6.171633  160.6940 1.920306  146.5379 2.105815  14.15616       2.849918 
1 1 1 13 4  20 o 81.15733 1.737734  66.07848       1.987201  72.57323       3.974402  59.58372       3.974402  85.15866 2.333528  77.15599 2.575563  8.002670       3.475468 
1 1 1 13 4  21 o 167.2659 1.654182  280.1631       3.909778  293.2010       7.819556  267.1251       7.819556  171.1633 2.284239  163.3685 2.393226  7.794769       3.308365 
1 1 1 13 4  22 o 124.8991 1.775248  156.1972       3.134285  150.8011       6.268569  161.5934       6.268569  122.7389 2.553619  127.0593 2.466789  -4.320404      3.550495 
1 1 1 13 4  23 o 140.3026 1.727452  197.1207       3.425095  205.7642       6.850189  188.4771       6.850189  143.3829 2.388775  137.2223 2.496020  6.160629       3.454904 
1 1 1 13 4  24 o 107.1104 2.026502  114.9022       3.069660  114.3852       6.139321  115.4192       6.139321  106.8690 2.872357  107.3517 2.859442  -0.4826813     4.053004 
1 1 1 13 4  25 o 97.47093 2.399845  96.08037       3.263534  114.1267       6.527067  78.03400       6.527067  106.7282 3.057798  88.21362 3.699580  18.51462       4.799690 
1 1 1 13 4  26 o 198.3176 1.964747  393.9828       5.509233  403.3210       11.01847  384.6446       11.01847  200.6720 2.745392  195.9632 2.811361  4.708740       3.929495 
1 1 1 13 4  27 o 114.0424 2.444264  130.4283       3.942090  130.9614       7.884180  129.8951       7.884180  114.2761 3.449619  113.8086 3.463789  0.4674911      4.888527 
1 1 1 13 4  28 o 91.39495 3.027115  83.99561       3.909778  87.66303       7.819556  80.32816       7.819556  93.40131 4.185999  89.38859 4.373912  4.012726       6.054229 
1 1 1 13 4  29 o 96.08151 3.291656  93.13995       4.459085  101.4604       8.918171  84.81956       8.918171  100.4114 4.440817  91.75165 4.859952  8.659729       6.583312 
1 1 1 13 4  30 o 231.2973 2.145274  537.1744       7.011751  561.6832       14.02350  512.6656       14.02350  236.5954 2.963604  225.9991 3.102556  10.59625       4.290548 
1 1 1 13 4  31 o 51.05781 7.895481  28.67709       5.557701  33.28158       11.11540  24.07260       11.11540  55.48498 10.40075  46.63064 11.88187  8.854340       15.79096 
1 1 1 13 4  32 o 144.6040 3.168006  211.4188       6.478599  211.1280       12.95720  211.7096       12.95720  144.5034 4.483352  144.7046 4.477121  -0.2011108     6.336013 
1 1 1 13 4  33 o 89.84405 5.713738  84.23795       7.237936  77.00001       14.47587  91.47588       14.47587  85.81599 8.434251  93.87210 7.710423  -8.056107      11.42748 
1 1 1 13 4  34 o 63.91135 12.14285  46.52959       14.96055  46.52959       14.96055  ?              ?         63.91135 12.14285  ?        ?         ?              ?        
1 1 1 13 4  35 o 69.20224 13.38828  56.54638       17.86865  56.54638       17.86865  ?              ?         69.20224 13.38828  ?        ?         ?              ?        
1 1 1 13 4  36 o 46.44922 17.99452  27.82081       23.87873  27.82081       23.87873  ?              ?         46.44922 17.99452  ?        ?         ?              ?        
1 1 1 13 5  0  o 892.4694 8.669409  7974.622       154.7109  7974.622       154.7109  7974.622       154.7109  892.4694 8.669409  892.4694 8.669409  0.000000       0.000000 
1 1 1 13 5  1  o 879.4850 4.274940  7742.022       53.16975  7685.105       106.3395  7798.940       106.3395  876.2491 6.067881  882.7208 6.023394  -6.471680      8.549880 
1 1 1 13 5  2  o 271.0352 1.530229  734.7475       5.864666  748.0924       11.72933  721.4025       11.72933  273.4970 2.144326  268.5733 2.183637  4.923676       3.060458 
1 1 1 13 5  3  o 100.2428 1.105963  100.5233       1.567142  104.0453       3.134285  97.00127       3.134285  101.9995 1.536422  98.48600 1.591234  3.513504       2.211926 
1 1 1 13 5  4  o 347.6309 1.903044  1208.832       9.354385  1184.340       18.70877  1233.325       18.70877  344.1081 2.718445  351.1537 2.663901  -7.045593      3.806088 
1 1 1 13 5  5  o 592.6534 2.985123  3515.101       25.00965  3628.694       50.01931  3401.507       50.01931  602.2369 4.152793  583.0699 4.289306  19.16693       5.970246 
1 1 1 13 5  6  o 493.3274 2.505634  2434.693       17.48091  2422.673       34.96181  2446.713       34.96181  492.1092 3.552242  494.5457 3.534741  -2.436523      5.011269 
1 1 1 13 5  7  o 51.22041 1.897106  26.25368       1.373269  25.13890       2.746538  27.36844       2.746538  50.13221 2.739295  52.30862 2.625321  -2.176414      3.794212 
1 1 1 13 5  8  o 417.1992 2.161628  1741.758       12.74717  1676.972       25.49434  1806.543       25.49434  409.4348 3.113357  424.9637 2.999591  -15.52881      4.323256 
1 1 1 13 5  9  o 426.7395 2.211256  1821.730       13.34494  1823.346       26.68989  1820.115       26.68989  426.9288 3.125801  426.5502 3.128575  0.3786011      4.422512 
1 1 1 13 5  10 o 160.0218 1.172651  256.3651       2.649601  239.7889       5.299203  272.9413       5.299203  154.8425 1.711159  165.2012 1.603863  -10.35869      2.345303 
1 1 1 13 5  11 o 142.7780 1.304247  203.8901       2.633445  202.1452       5.266891  205.6349       5.266891  142.1670 1.852361  143.3891 1.836573  -1.222092      2.608494 
1 1 1 13 5  12 o 252.7600 1.668991  639.3779       5.961604  611.3148       11.92321  667.4411       11.92321  247.2087 2.411567  258.3114 2.307914  -11.10269      3.337982 
1 1 1 13 5  13 o 85.40765 1.968808  73.04176       2.374948  68.76039       4.749896  77.32313       4.749896  82.90122 2.864792  87.91409 2.701442  -5.012863      3.937616 
1 1 1 13 5  14 o 213.1608 1.577816  454.9398       4.749896  427.4906       9.499791  482.3890       9.499791  206.7222 2.297720  219.5994 2.162982  -12.87724      3.155631 
1 1 1 13 5  15 o 328.5579 2.178329  1080.876       10.11372  1130.152       20.22745  1031.600       20.22745  336.0567 3.009529  321.0590 3.150113  14.99771       4.356659 
1 1 1 13 5  16 o 255.7215 1.722198  654.8716       6.220101  693.4847       12.44020  616.2585       12.44020  263.2713 2.362620  248.1717 2.506370  15.09966       3.444396 
1 1 1 13 5  17 o 120.0458 1.396825  144.6779       2.358792  127.5040       4.717583  161.8519       4.717583  112.8927 2.089409  127.1989 1.854412  -14.30615      2.793649 
1 1 1 13 5  18 o 181.5617 1.436219  330.0531       3.683592  312.0067       7.367185  348.0995       7.367185  176.5919 2.085935  186.5314 1.974783  -9.939545      2.872437 
1 1 1 13 5  19 o 152.8423 1.428173  233.7789       3.085816  241.3076       6.171633  226.2501       6.171633  155.3052 1.986937  150.3793 2.052022  4.925827       2.856346 
1 1 1 13 5  20 o 90.46005 1.743117  81.91147       2.229543  83.75326       4.459085  80.06966       4.459085  91.47807 2.437243  89.44203 2.492724  2.036034       3.486234 
1 1 1 13 5  21 o 235.2706 1.768578  554.2837       5.880823  531.7944       11.76165  576.7731       11.76165  230.4912 2.551431  240.0501 2.449832  -9.558914      3.537157 
1 1 1 13 5  22 o 239.5764 1.827241  574.7374       6.187789  595.8049       12.37558  553.6698       12.37558  243.9733 2.536257  235.1796 2.631091  8.793686       3.654482 
1 1 1 13 5  23 o 156.8679 1.660943  246.3483       3.683592  239.3366       7.367185  253.3601       7.367185  154.6330 2.382152  159.1028 2.315228  -4.469849      3.321886 
1 1 1 13 5  24 o 115.2486 2.075309  133.1910       3.376626  142.2061       6.753253  124.1758       6.753253  119.1598 2.833697  111.3375 3.032786  7.822319       4.150618 
1 1 1 13 5  25 o 169.6790 1.838286  288.3380       4.410617  293.7180       8.821234  282.9581       8.821234  171.2644 2.575327  168.0937 2.623904  3.170685       3.676572 
1 1 1 13 5  26 o 23.11640 6.418366  2.229543       3.247378  -1.874108      6.494755  6.333194       6.494755  19.38919 8.558757  26.84361 9.567098  -7.454414      12.83673 
1 1 1 13 5  27 o 187.8206 1.849515  353.4310       4.911457  362.4138       9.822913  344.4482       9.822913  190.2119 2.582098  185.4292 2.648696  4.782669       3.699030 
1 1 1 13 5  28 o 109.2435 2.796034  120.2822       4.297524  134.2572       8.595049  106.3072       8.595049  115.6397 3.716304  102.8472 4.178554  12.79256       5.592068 
1 1 1 13 5  29 o 143.4456 2.567709  208.1230       5.153798  242.7616       10.30760  173.4843       10.30760  155.5194 3.313926  131.3718 3.923062  24.14761       5.135418 
1 1 1 13 5  30 o 91.22084 4.091648  84.93265       5.218422  99.45699       10.43684  70.40831       10.43684  99.18193 5.261465  83.25976 6.267640  15.92217       8.183295 
1 1 1 13 5  31 o 146.1096 3.064188  215.7971       6.317038  232.4864       12.63408  199.1079       12.63408  151.8208 4.160851  140.3984 4.499367  11.42242       6.128376 
1 1 1 13 5  32 o 99.34273 4.504664  101.6219       6.268569  85.88586       12.53714  117.3580       12.53714  91.42265 6.856692  107.2628 5.844122  -15.84016      9.009328 
1 1 1 13 5  33 o 29.70084 12.98946  0.9693664E-01  14.63743  0.9693664E-01  14.63743  ?              ?         29.70084 12.98946  ?        ?         ?              ?        
1 1 1 13 5  34 o 126.8950 4.656569  167.1026       8.320395  184.4058       16.64079  149.7994       16.64079  133.7129 6.222582  120.0771 6.929213  13.63583       9.313137 
1 1 1 13 5  35 o 31.11528 13.99570  -1.809484      18.25640  -1.809484      18.25640  ?              ?         31.11528 13.99570  ?        ?         ?              ?        
1 1 1 13 5  36 o 41.81995 16.62865  19.83970       20.77675  19.83970       20.77675  ?              ?         41.81995 16.62865  ?        ?         ?              ?        
1 1 1 13 6  0  o 345.1083 3.746158  1191.642       25.84977  1191.642       25.84977  1191.642       25.84977  345.1083 3.746158  345.1083 3.746158  0.000000       0.000000 
1 1 1 13 6  1  o 423.4017 2.178398  1793.683       13.03798  1855.658       26.07595  1731.708       26.07595  430.7204 3.027017  416.0830 3.133504  14.63736       4.356797 
1 1 1 13 6  2  o 121.2610 1.132023  147.1821       1.938733  138.4578       3.877466  155.9064       3.877466  117.6637 1.647690  124.8584 1.552746  -7.194641      2.264045 
1 1 1 13 6  3  o 81.56708 1.249501  66.64394       1.437894  61.32858       2.875787  71.95930       2.875787  78.30881 1.836184  84.82536 1.695122  -6.516548      2.499002 
1 1 1 13 6  4  o 201.8430 1.280634  407.7639       3.651280  385.0001       7.302560  430.5280       7.302560  196.2040 1.860961  207.4820 1.759806  -11.27805      2.561268 
1 1 1 13 6  5  o 247.4168 1.429717  613.0758       4.992237  567.5963       9.984474  658.5552       9.984474  238.2259 2.095589  256.6076 1.945475  -18.38171      2.859435 
1 1 1 13 6  6  o 400.4557 2.103567  1604.689       11.90705  1545.526       23.81410  1663.853       23.81410  393.0687 3.029254  407.8427 2.919520  -14.77405      4.207135 
1 1 1 13 6  7  o 220.2754 1.348444  485.2809       4.200588  482.9060       8.401175  487.6559       8.401175  219.7364 1.911649  220.8145 1.902315  -1.078156      2.696888 
1 1 1 13 6  8  f 317.5970 1.784599  1009.094       8.013429  982.4528       16.02686  1035.736       16.02686  313.4028 2.556910  321.7913 2.490257  -8.388428      3.569197 
1 1 1 13 6  9  o 779.0190 3.825293  6076.200       42.13512  5938.792       84.27025  6213.606       84.27025  770.1998 5.470675  787.8383 5.348195  -17.63855      7.650586 
1 1 1 13 6  10 o 30.44131 3.673100  9.919850       1.470206  5.460764       2.940411  14.37893       2.940411  22.97504 6.238966  37.90759 3.878395  -14.93254      7.346200 
1 1 1 13 6  11 f 276.6012 1.759594  765.3633       6.882501  776.6241       13.76500  754.1025       13.76500  278.6367 2.470062  274.5656 2.506687  4.071136       3.519189 
1 1 1 13 6  12 o 213.4788 1.423712  455.8930       4.297524  465.5867       8.595049  446.1994       8.595049  215.7492 1.991907  211.2084 2.034732  4.540817       2.847425 
1 1 1 13 6  13 o 162.2757 1.415358  263.4415       3.247378  256.8498       6.494755  270.0332       6.494755  160.2446 2.026512  164.3067 1.976413  -4.062027      2.830717 
1 1 1 13 6  14 o 241.2798 1.657331  582.4276       5.654637  591.6044       11.30927  573.2510       11.30927  243.1815 2.325274  239.3782 2.362219  3.803314       3.314662 
1 1 1 13 6  15 o 149.7417 1.489298  224.4729       3.150441  236.4931       6.300881  212.4528       6.300881  153.7553 2.048996  145.7281 2.161862  8.027252       2.978596 
1 1 1 13 6  16 o 182.8066 1.377699  334.7707       3.554343  359.6349       7.108687  309.9064       7.108687  189.6073 1.874582  176.0059 2.019446  13.60139       2.755398 
1 1 1 13 6  17 o 156.2330 1.463186  244.2803       3.231221  253.2631       6.462442  235.2975       6.462442  159.1078 2.030838  153.3582 2.106977  5.749603       2.926372 
1 1 1 13 6  18 o 91.98825 1.505142  84.75494       1.954889  79.19724       3.909778  90.31264       3.909778  88.96738 2.197310  95.00912 2.057580  -6.041748      3.010284 
1 1 1 13 6  19 o 100.0146 1.577754  100.6364       2.213387  115.4192       4.426773  85.85355       4.426773  107.4049 2.060787  92.62423 2.389641  14.78069       3.155508 
1 1 1 13 6  20 o 112.6203 1.492100  126.9708       2.374948  132.1893       4.749896  121.7524       4.749896  114.9372 2.066301  110.3035 2.153103  4.633652       2.984200 
1 1 1 13 6  21 o 174.2217 1.672912  303.8964       4.119807  292.9102       8.239614  314.8825       8.239614  171.0688 2.408276  177.3746 2.322659  -6.305832      3.345824 
1 1 1 13 6  22 o 232.0483 1.738587  539.0808       5.703105  521.2606       11.40621  556.9009       11.40621  228.2085 2.499076  235.8881 2.417717  -7.679535      3.477174 
1 1 1 13 6  23 o 53.74464 3.828470  29.90495       2.778851  19.80739       5.557701  40.00252       5.557701  44.35061 6.265642  63.13866 4.401187  -18.78805      7.656940 
1 1 1 13 6  24 o 271.4639 1.767607  737.8494       6.785565  747.3169       13.57113  728.3820       13.57113  273.2077 2.483665  269.7201 2.515780  3.487579       3.535215 
1 1 1 13 6  25 o 108.8056 2.262496  118.8120       3.473563  127.9887       6.947125  109.6353       6.947125  113.0226 3.073336  104.5886 3.321169  8.434006       4.524992 
1 1 1 13 6  26 o 131.0793 2.274961  172.2241       4.216744  175.0999       8.433488  169.3483       8.433488  132.1762 3.190244  129.9823 3.244091  2.193939       4.549921 
1 1 1 13 6  27 o 77.08060 3.781613  59.89069       4.119807  57.51574       8.239614  62.26563       8.239614  75.54003 5.453806  78.62115 5.240075  -3.081123      7.563226 
1 1 1 13 6  28 o 90.22401 3.093510  81.94377       3.942090  86.72598       7.884180  77.16157       7.884180  92.87420 4.244548  87.57383 4.501448  5.300369       6.187020 
1 1 1 13 6  29 o 130.2135 2.669818  170.5600       4.911457  179.3974       9.822913  161.7226       9.822913  133.6070 3.676049  126.8201 3.872774  6.786842       5.339636 
1 1 1 13 6  30 o 86.60969 4.313235  76.19220       5.283047  76.25682       10.56609  76.12758       10.56609  86.64700 6.097207  86.57238 6.102463  0.7461548E-01  8.626470 
1 1 1 13 6  31 o 83.66382 4.980197  71.87852       5.880823  76.96770       11.76165  66.78934       11.76165  86.70525 6.782545  80.62238 7.294282  6.082878       9.960395 
1 1 1 13 6  32 o 69.24224 6.253947  50.29396       6.123165  49.34075       12.24633  51.24717       12.24633  68.55392 8.931895  69.93056 8.756064  -1.376633      12.50789 
1 1 1 13 6  33 o 56.85332 12.76122  37.09442       14.15275  37.09442       14.15275  ?              ?         56.85332 12.76122  ?        ?         ?              ?        
1 1 1 13 6  34 o 37.56213 14.53649  13.92656       15.57449  13.92656       15.57449  ?              ?         37.56213 14.53649  ?        ?         ?              ?        
1 1 1 13 6  35 o 48.88749 15.78332  30.37348       17.54553  30.37348       17.54553  ?              ?         48.88749 15.78332  ?        ?         ?              ?        
1 1 1 13 6  36 o 33.83761 15.02993  3.005036       20.45363  3.005036       20.45363  ?              ?         33.83761 15.02993  ?        ?         ?              ?        
1 1 1 13 7  0  o 493.7556 5.023819  2439.637       49.59925  2439.637       49.59925  2439.637       49.59925  493.7556 5.023819  493.7556 5.023819  0.000000       0.000000 
1 1 1 13 7  1  o 266.3378 1.549559  709.8024       5.832355  678.7504       11.66471  740.8544       11.66471  260.5084 2.238836  272.1673 2.142930  -11.65891      3.099118 
1 1 1 13 7  2  o 448.6714 2.305146  2014.214       14.62128  1951.819       29.24255  2076.609       29.24255  441.7181 3.310092  455.6247 3.209062  -13.90659      4.610291 
1 1 1 13 7  3  o 99.82035 1.191994  99.74780       1.680235  105.9841       3.360470  93.51155       3.360470  102.9441 1.632182  96.69661 1.737636  6.247482       2.383988 
1 1 1 13 7  4  o 266.5550 1.517230  710.6426       5.719262  717.0403       11.43852  704.2447       11.43852  267.7551 2.136005  265.3549 2.155325  2.400208       3.034460 
1 1 1 13 7  5  o 603.7885 3.027605  3649.778       25.83361  3489.751       51.66722  3809.803       51.66722  590.5366 4.374601  617.0403 4.186698  -26.50372      6.055211 
1 1 1 13 7  6  o 337.4445 1.845151  1139.005       8.805079  1127.664       17.61016  1150.347       17.61016  335.7640 2.622401  339.1250 2.596411  -3.361023      3.690303 
1 1 1 13 7  7  o 247.5396 1.454931  613.1889       5.089174  584.5925       10.17835  641.7852       10.17835  241.7635 2.105021  253.3158 2.009024  -11.55223      2.909861 
1 1 1 13 7  8  o 454.8406 2.345900  2069.662       15.08980  2071.601       30.17961  2067.723       30.17961  455.0537 3.316049  454.6274 3.319158  0.4263306      4.691801 
1 1 1 13 7  9  o 285.2785 1.763343  814.4615       7.108687  777.7550       14.21737  851.1683       14.21737  278.8450 2.549333  291.7119 2.436886  -12.86694      3.526685 
1 1 1 13 7  10 o 227.3685 1.512422  517.0923       4.862988  522.1008       9.725976  512.0840       9.725976  228.4699 2.128503  226.2672 2.149224  2.202759       3.024845 
1 1 1 13 7  11 o 200.1392 1.375950  400.7038       3.893622  410.4297       7.787243  390.9778       7.787243  202.5690 1.922121  197.7094 1.969366  4.859573       2.751899 
1 1 1 13 7  12 o 274.6873 2.143582  755.3627       8.320395  720.4008       16.64079  790.3243       16.64079  268.3234 3.100883  281.0513 2.960455  -12.72784      4.287163 
1 1 1 13 7  13 o 116.1325 1.318466  134.9196       2.164918  138.1993       4.329836  131.6400       4.329836  117.5446 1.841785  114.7205 1.887124  2.824097       2.636932 
1 1 1 13 7  14 o 104.5525 1.422292  109.4415       2.100294  115.8393       4.200588  103.0437       4.200588  107.6121 1.951726  101.4929 2.069401  6.119240       2.844584 
1 1 1 13 7  15 o 155.0160 1.555074  240.4190       3.408938  237.5271       6.817877  243.3110       6.817877  154.0832 2.212401  155.9488 2.185934  -1.865585      3.110149 
1 1 1 13 7  16 o 189.8503 1.529265  360.7335       4.103651  374.5309       8.207302  346.9362       8.207302  193.4840 2.120925  186.2166 2.203698  7.267487       3.058531 
1 1 1 13 7  17 o 215.4731 1.589625  465.4090       4.830676  505.1692       9.661352  425.6488       9.661352  224.6994 2.149840  206.2469 2.342182  18.45250       3.179249 
1 1 1 13 7  18 o 55.09365 2.474706  30.45426       1.922577  33.12002       3.845154  27.78850       3.845154  57.51295 3.342859  52.67436 3.649929  4.838589       4.949413 
1 1 1 13 7  19 o 63.12709 2.344748  40.43874       2.051826  31.24591       4.103651  49.63156       4.103651  55.84588 3.674086  70.40829 2.914181  -14.56242      4.689495 
1 1 1 13 7  20 o 209.2278 1.578204  438.1375       4.669115  429.5263       9.338230  446.7486       9.338230  207.1699 2.253761  211.2856 2.209859  -4.115692      3.156409 
1 1 1 13 7  21 o 77.82085 2.067255  60.87621       2.261855  68.43727       4.523710  53.31515       4.523710  82.67883 2.735713  72.96285 3.100009  9.715981       4.134511 
1 1 1 13 7  22 o 47.33858 3.938457  24.34726       2.294167  36.28662       4.588334  12.40789       4.588334  60.17259 3.812645  34.50457 6.892715  25.66802       7.876915 
1 1 1 13 7  23 o 220.1467 1.697526  485.2810       5.283047  470.1427       10.56609  500.4193       10.56609  216.7085 2.437860  223.5849 2.362882  -6.876450      3.395051 
1 1 1 13 7  24 o 66.16927 3.203097  44.20311       2.972723  50.69786       5.945447  37.70835       5.945447  71.07695 4.182402  61.26159 4.852508  9.815357       6.406194 
1 1 1 13 7  25 o 102.2164 2.450538  104.8208       3.538188  98.94000       7.076375  110.7016       7.076375  99.33971 3.561705  105.0930 3.366720  -5.753311      4.901076 
1 1 1 13 7  26 o 30.92626 5.991843  8.126523       3.408938  -2.714226      6.817877  18.96727       6.817877  19.33842 8.629662  42.51410 8.314907  -23.17568      11.98369 
1 1 1 13 7  27 o 42.31692 5.927862  18.95111       3.457407  13.05413       6.914814  24.84809       6.914814  35.11518 9.581723  49.51865 6.982030  -14.40347      11.85572 
1 1 1 13 7  28 o 66.02045 4.128208  44.23542       3.828998  50.01931       7.657995  38.45153       7.657995  70.40082 5.438854  61.64007 6.211864  8.760746       8.256415 
1 1 1 13 7  29 o 129.5410 2.879148  169.0413       5.266891  179.4943       10.53378  158.5883       10.53378  133.5757 3.943001  125.5064 4.196511  8.069267       5.758296 
1 1 1 13 7  30 o 27.41662 7.906920  3.312002       4.911457  0.1938733      9.822913  6.430130       9.822913  25.18918 10.82349  29.64406 11.52952  -4.454885      15.81384 
1 1 1 13 7  31 o 23.98017 10.89789  -5.428452      11.40621  -5.428452      11.40621  ?              ?         23.98017 10.89789  ?        ?         ?              ?        
1 1 1 13 7  32 o 48.74467 11.53397  26.65758       11.08309  26.65758       11.08309  ?              ?         48.74467 11.53397  ?        ?         ?              ?        
1 1 1 13 7  33 o 77.25146 8.804650  62.97650       13.60344  62.97650       13.60344  ?              ?         77.25146 8.804650  ?        ?         ?              ?        
1 1 1 13 7  34 o 31.54213 13.50233  3.974402       15.18674  3.974402       15.18674  ?              ?         31.54213 13.50233  ?        ?         ?              ?        
1 1 1 13 7  35 o 60.26877 14.54121  45.17247       17.35166  45.17247       17.35166  ?              ?         60.26877 14.54121  ?        ?         ?              ?        
1 1 1 13 7  36 o 56.65751 17.51373  45.62484       21.84306  45.62484       21.84306  ?              ?         56.65751 17.51373  ?        ?         ?              ?        
1 1 1 13 8  0  o 461.3229 4.728984  2129.698       43.62149  2129.698       43.62149  2129.698       43.62149  461.3229 4.728984  461.3229 4.728984  0.000000       0.000000 
1 1 1 13 8  1  o 396.9940 2.051764  1576.513       11.51930  1575.511       23.03861  1577.515       23.03861  396.8678 2.902555  397.1201 2.900710  -0.2523193     4.103528 
1 1 1 13 8  2  o 96.76411 1.339889  93.91545       1.825640  83.85020       3.651280  103.9807       3.651280  91.56319 1.993858  101.9650 1.790457  -10.40185      2.679777 
1 1 1 13 8  3  o 82.18163 1.394128  67.67793       1.615611  61.74864       3.231221  73.60722       3.231221  78.57419 2.056159  85.78905 1.883236  -7.214867      2.788256 
1 1 1 13 8  4  f 274.5270 1.583573  754.5063       6.139321  708.0898       12.27864  800.9228       12.27864  266.0732 2.307381  282.9810 2.169517  -16.90781      3.167145 
1 1 1 13 8  5  o 101.9774 1.249718  104.3523       1.793328  116.3563       3.586656  92.34830       3.586656  107.8630 1.662598  96.09177 1.866266  11.77123       2.499436 
1 1 1 13 8  6  o 407.6616 2.162322  1663.336       12.45636  1586.950       24.91272  1739.722       24.91272  398.2928 3.127438  417.0304 2.986918  -18.73761      4.324645 
1 1 1 13 8  7  o 290.0316 1.817765  841.9918       7.447966  886.7118       14.89593  797.2715       14.89593  297.7411 2.501490  282.3221 2.638109  15.41907       3.635530 
1 1 1 13 8  8  o 311.0882 1.905974  968.0739       8.385019  976.1520       16.77004  959.9958       16.77004  312.3866 2.684181  309.7899 2.706680  2.596710       3.811947 
1 1 1 13 8  9  o 233.5175 1.556733  545.6725       5.137642  522.8762       10.27528  568.4688       10.27528  228.6364 2.247080  238.3985 2.155065  -9.762131      3.113466 
1 1 1 13 8  10 o 441.2272 2.545623  1948.507       15.88145  1991.951       31.76291  1905.063       31.76291  446.1503 3.559664  436.3042 3.639996  9.846161       5.091246 
1 1 1 13 8  11 o 301.3225 1.838789  908.3286       7.835711  909.2012       15.67142  907.4562       15.67142  301.4673 2.599191  301.1778 2.601690  0.2895508      3.677579 
1 1 1 13 8  12 o 380.8782 2.861707  1452.353       15.41293  1429.298       30.82585  1475.408       30.82585  377.8517 4.079094  383.9047 4.014780  -6.053009      5.723414 
1 1 1 13 8  13 o 138.5180 1.344410  191.9345       2.633445  189.3819       5.266891  194.4872       5.266891  137.5966 1.913888  139.4395 1.888594  -1.842850      2.688821 
1 1 1 13 8  14 o 225.2109 1.633624  507.4957       5.202266  497.4465       10.40453  517.5447       10.40453  222.9799 2.333065  227.4420 2.287294  -4.462082      3.267248 
1 1 1 13 8  15 o 24.26176 4.781355  6.074697       1.712547  6.979438       3.425095  5.169954       3.425095  25.86576 6.598553  22.65776 6.921309  3.208000       9.562710 
1 1 1 13 8  16 o 335.9048 2.037839  1129.570       9.677508  1162.367       19.35502  1096.773       19.35502  340.7867 2.839755  331.0230 2.923516  9.763733       4.075678 
1 1 1 13 8  17 o 239.7896 1.663419  575.5290       5.638482  556.1578       11.27696  594.9002       11.27696  235.7504 2.391716  243.8289 2.312475  -8.078430      3.326838 
1 1 1 13 8  18 o 216.9173 1.580930  471.0151       4.846832  452.0802       9.693664  489.9501       9.693664  212.5528 2.280296  221.2819 2.190343  -8.729095      3.161859 
1 1 1 13 8  19 o 107.3418 1.576428  115.3708       2.391104  109.9585       4.782208  120.7830       4.782208  104.8207 2.281137  109.8628 2.176445  -5.042114      3.152855 
1 1 1 13 8  20 o 141.9817 1.513336  201.7898       3.037348  208.6400       6.074697  194.9396       6.074697  144.3940 2.103514  139.5693 2.176229  4.824692       3.026672 
1 1 1 13 8  21 o 185.0255 1.593603  342.6872       4.168275  331.6203       8.336551  353.7541       8.336551  182.0348 2.289823  188.0161 2.216978  -5.981308      3.187206 
1 1 1 13 8  22 o 109.0307 1.710542  119.1190       2.633445  111.4771       5.266891  126.7608       5.266891  105.5262 2.495536  112.5351 2.340110  -7.008888      3.421084 
1 1 1 13 8  23 o 140.1401 1.592445  196.8137       3.150441  183.3072       6.300881  210.3202       6.300881  135.3212 2.328122  144.9590 2.173332  -9.637863      3.184890 
1 1 1 13 8  24 o 81.30975 2.797632  66.35313       3.215065  63.71968       6.430130  68.98658       6.430130  79.69036 4.034447  82.92915 3.876882  -3.238785      5.595264 
1 1 1 13 8  25 o 138.2605 2.025186  191.5468       3.958246  197.8154       7.916492  185.2783       7.916492  140.5275 2.816707  135.9936 2.910613  4.533875       4.050371 
1 1 1 13 8  26 o 131.8220 2.247735  174.3729       4.184432  163.7260       8.368864  185.0197       8.368864  127.7837 3.274622  135.8604 3.079951  -8.076698      4.495469 
1 1 1 13 8  27 o 129.7480 2.500911  168.9606       4.588334  172.1595       9.176668  165.7617       9.176668  130.9807 3.503061  128.5152 3.570265  2.465485       5.001822 
1 1 1 13 8  28 o 43.32846 6.579699  20.17898       4.071339  10.95384       8.142678  29.40411       8.142678  32.93690 10.75785  53.72002 7.578812  -20.78312      13.15940 
1 1 1 13 8  29 o 74.16635 4.242436  55.83550       4.442930  52.31347       8.885859  59.35754       8.885859  71.79194 6.188619  76.54076 5.804657  -4.748825      8.484872 
1 1 1 13 8  30 o 106.3759 3.615778  114.7407       5.428452  123.0772       10.85690  106.4041       10.85690  110.2944 4.921785  102.4575 5.298248  7.836891       7.231556 
1 1 1 13 8  31 o 87.61810 4.344767  78.69640       5.347671  88.95552       10.69534  68.43727       10.69534  93.47255 5.721115  81.76364 6.540402  11.70891       8.689534 
1 1 1 13 8  32 o 70.21203 8.674942  51.66722       12.18170  51.66722       12.18170  ?              ?         70.21203 8.674942  ?        ?         ?              ?        
1 1 1 13 8  33 o 79.89965 8.634153  67.46790       13.79731  67.46790       13.79731  ?              ?         79.89965 8.634153  ?        ?         ?              ?        
1 1 1 13 8  34 o 78.56363 10.11767  67.24172       15.89761  67.24172       15.89761  ?              ?         78.56363 10.11767  ?        ?         ?              ?        
1 1 1 13 8  35 o 51.93936 16.18902  35.47881       18.61184  35.47881       18.61184  ?              ?         51.93936 16.18902  ?        ?         ?              ?        
1 1 1 13 8  36 o 26.42771 12.76384  -20.29207      20.35670  -20.29207      20.35670  ?              ?         26.42771 12.76384  ?        ?         ?              ?        
1 1 1 13 9  0  o 94.01839 2.340238  88.56778       4.394461  88.56778       4.394461  88.56778       4.394461  94.01839 2.340238  94.01839 2.340238  0.000000       0.000000 
1 1 1 13 9  1  o 236.8755 1.404896  561.5701       4.701427  591.0550       9.402855  532.0852       9.402855  243.0992 1.933954  230.6518 2.038322  12.44740       2.809793 
1 1 1 13 9  2  o 198.4316 1.290778  395.2107       3.602812  348.0671       7.205624  442.3542       7.205624  186.5526 1.931258  210.3107 1.713090  -23.75806      2.581557 
1 1 1 13 9  3  o 503.2061 2.560963  2533.471       18.22409  2506.620       36.44818  2560.323       36.44818  500.5380 3.640900  505.8741 3.602495  -5.336060      5.121926 
1 1 1 13 9  4  o 489.0558 2.478784  2393.075       17.14163  2347.191       34.28326  2438.958       34.28326  484.3648 3.538991  493.7469 3.471745  -9.382019      4.957567 
1 1 1 13 9  5  o 220.8684 1.347026  488.4314       4.200588  456.1192       8.401175  520.7437       8.401175  213.5536 1.966994  228.1832 1.840883  -14.62961      2.694053 
1 1 1 13 9  6  f 337.3954 1.997730  1138.731       9.532103  1134.547       19.06421  1142.915       19.06421  336.7753 2.830405  338.0155 2.820020  -1.240204      3.995460 
1 1 1 13 9  7  o 620.3666 3.428094  3853.425       30.06652  3743.467       60.13303  3963.384       60.13303  611.5042 4.916813  629.2289 4.778311  -17.72473      6.856188 
1 1 1 13 9  8  o 158.4893 1.355312  251.2598       3.037348  246.4453       6.074697  256.0743       6.074697  156.9705 1.934980  160.0082 1.898245  -3.037766      2.710624 
1 1 1 13 9  9  o 144.7750 1.263029  209.6901       2.584977  203.0176       5.169954  216.3626       5.169954  142.4705 1.814394  147.0794 1.757539  -4.608856      2.526058 
1 1 1 13 9  10 o 179.6401 1.392823  322.7990       3.538188  327.4196       7.076375  318.1784       7.076375  180.9262 1.955598  178.3540 1.983800  2.572159       2.785646 
1 1 1 13 9  11 o 287.3709 1.828850  826.2395       7.431809  839.4067       14.86362  813.0722       14.86362  289.6619 2.565684  285.0799 2.606921  4.581970       3.657701 
1 1 1 13 9  12 o 155.4516 1.433051  241.7277       3.150441  242.0831       6.300881  241.3722       6.300881  155.5659 2.025149  155.3372 2.028130  0.2286530      2.866101 
1 1 1 13 9  13 o 312.5857 2.014788  978.1392       8.902016  941.8041       17.80403  1014.474       17.80403  306.7737 2.901818  318.3977 2.795879  -11.62405      4.029577 
1 1 1 13 9  14 o 310.0481 2.000900  962.1123       8.772766  948.4605       17.54553  975.7643       17.54553  307.8465 2.849721  312.2496 2.809536  -4.403137      4.001800 
1 1 1 13 9  15 f 116.1985 1.556329  135.2589       2.552665  144.8557       5.105330  125.6622       5.105330  120.3279 2.121423  112.0690 2.277761  8.258904       3.112657 
1 1 1 13 9  16 o 212.7775 1.637646  453.0496       4.927613  458.5750       9.855226  447.5241       9.855226  214.0759 2.301806  211.4791 2.330070  2.596802       3.275292 
1 1 1 13 9  17 f 220.9325 1.592689  488.4153       4.976081  483.2614       9.952163  493.5691       9.952163  219.7661 2.264262  222.0989 2.240480  -2.332748      3.185378 
1 1 1 13 9  18 o 310.1495 1.944724  964.1320       8.514269  896.8578       17.02854  1031.406       17.02854  299.3040 2.844689  320.9949 2.652462  -21.69083      3.889449 
1 1 1 13 9  19 f 323.1262 2.699370  1048.709       12.29480  950.9484       24.58959  1146.470       24.58959  307.9989 3.991832  338.2535 3.634788  -30.25464      5.398741 
1 1 1 13 9  20 o 149.7148 2.391678  224.7476       5.056861  238.3672       10.11372  211.1280       10.11372  154.2633 3.278071  145.1663 3.483495  9.097031       4.783355 
1 1 1 13 9  21 o 117.1146 2.753308  137.5531       4.556022  130.7998       9.112044  144.3064       9.112044  114.2314 3.988416  119.9977 3.796757  -5.766365      5.506617 
1 1 1 13 9  22 o 197.1186 2.145548  389.3622       5.977760  374.3693       11.95552  404.3551       11.95552  193.3156 3.092228  200.9216 2.975170  -7.606018      4.291097 
1 1 1 13 9  23 o 107.2293 3.244428  115.5969       4.911457  123.4327       9.822913  107.7612       9.822913  110.8831 4.429402  103.5756 4.741904  7.307426       6.488856 
1 1 1 13 9  24 o 128.4503 3.576474  165.8909       6.494755  170.7701       12.98951  161.0118       12.98951  130.3495 4.982568  126.5511 5.132122  3.798477       7.152948 
1 1 1 13 9  25 o 104.2498 3.911708  110.0231       5.719262  93.83466       11.43852  126.2115       11.43852  96.48561 5.927580  112.0141 5.105842  -15.52848      7.823415 
1 1 1 13 9  26 o 54.12405 9.001106  30.35733       8.061898  56.09401       16.12379  4.620646       16.12379  73.71292 10.93689  34.53517 14.29910  39.17775       18.00221 
1 1 1 13 9  27 o 53.31378 4.420651  28.79018       3.328158  30.56735       6.656316  27.01301       6.656316  54.98049 6.053344  51.64707 6.444041  3.333420       8.841303 
1 1 1 13 9  28 o 79.79134 3.977725  64.68905       4.459085  73.12254       8.918171  56.25557       8.918171  85.07605 5.241293  74.50663 5.984818  10.56942       7.955451 
1 1 1 13 9  29 o 96.73721 3.816579  94.77173       5.218422  98.39069       10.43684  91.15276       10.43684  98.60773 5.292103  94.86669 5.500795  3.741035       7.633158 
1 1 1 13 9  30 f 98.68393 3.906907  99.74780       5.379983  118.1335       10.75997  81.36215       10.75997  107.9994 4.981496  89.36851 6.020000  18.63084       7.813815 
1 1 1 13 9  31 o 80.74937 4.799331  67.56483       5.412295  79.48805       10.82459  55.64163       10.82459  88.13223 6.141109  73.36652 7.377065  14.76570       9.598661 
1 1 1 13 9  32 o 65.59309 8.596151  45.20479       11.27696  45.20479       11.27696  ?              ?         65.59309 8.596151  ?        ?         ?              ?        
1 1 1 13 9  33 o 56.99192 10.90610  36.54511       11.98783  36.54511       11.98783  ?              ?         56.99192 10.90610  ?        ?         ?              ?        
1 1 1 13 9  34 o 63.35003 12.35048  46.72346       15.08980  46.72346       15.08980  ?              ?         63.35003 12.35048  ?        ?         ?              ?        
1 1 1 13 9  35 o 45.18416 15.31920  25.78515       16.51154  25.78515       16.51154  ?              ?         45.18416 15.31920  ?        ?         ?              ?        
1 1 1 13 9  36 o 32.91637 14.74356  2.940411       20.06589  2.940411       20.06589  ?              ?         32.91637 14.74356  ?        ?         ?              ?        
1 1 1 13 10 0  o 255.3501 2.987281  652.4159       15.25136  652.4159       15.25136  652.4159       15.25136  255.3501 2.987281  255.3501 2.987281  0.000000       0.000000 
1 1 1 13 10 1  o 200.1489 1.433501  400.8169       4.055182  384.9354       8.110365  416.6983       8.110365  196.1815 2.067056  204.1163 1.986702  -7.934784      2.867003 
1 1 1 13 10 2  o 176.2136 1.342084  310.5688       3.344314  314.5594       6.688628  306.5783       6.688628  177.3459 1.885758  175.0813 1.910150  2.264633       2.684168 
1 1 1 13 10 3  o 434.6153 2.502449  1889.893       15.38061  1873.947       30.76123  1905.839       30.76123  432.7809 3.553903  436.4498 3.524028  -3.668945      5.004898 
1 1 1 13 10 4  o 385.2729 2.226996  1485.037       12.13324  1466.167       24.26647  1503.907       24.26647  382.8240 3.169403  387.7219 3.129366  -4.897888      4.453992 
1 1 1 13 10 5  o 212.5408 1.458338  452.1771       4.378305  426.9089       8.756610  477.4453       8.756610  206.5965 2.119254  218.4851 2.003937  -11.88861      2.916677 
1 1 1 13 10 6  o 129.5196 1.297523  167.8619       2.374948  160.5271       4.749896  175.1968       4.749896  126.6880 1.874643  132.3511 1.794430  -5.663147      2.595046 
1 1 1 13 10 7  o 87.25424 1.401214  76.15989       1.728703  77.90475       3.457407  74.41503       3.457407  88.25411 1.958780  86.25437 2.004192  1.999741       2.802428 
1 1 1 13 10 8  o 218.9657 1.456270  479.7232       4.507554  463.2602       9.015107  496.1863       9.015107  215.2064 2.094526  222.7250 2.023820  -7.518570      2.912539 
1 1 1 13 10 9  f 113.3424 1.383112  128.6349       2.213387  120.1691       4.426773  137.1007       4.426773  109.6077 2.019371  117.0770 1.890540  -7.469231      2.766225 
1 1 1 13 10 10 o 74.22255 1.762205  55.59316       1.825640  65.88460       3.651280  45.30172       3.651280  81.15537 2.249562  67.28972 2.713104  13.86565       3.524409 
1 1 1 13 10 11 o 144.9908 1.686783  210.3687       3.457407  217.0411       6.914814  203.6962       6.914814  147.2918 2.347318  142.6898 2.423023  4.601990       3.373565 
1 1 1 13 10 12 o 220.2203 1.665749  485.3134       5.186110  471.0797       10.37222  499.5468       10.37222  216.9886 2.390038  223.4520 2.320906  -6.463303      3.331499 
1 1 1 13 10 13 o 114.2504 1.427933  131.6884       2.278011  107.6643       4.556022  155.7126       4.556022  103.7366 2.195957  124.7642 1.825853  -21.02762      2.855865 
1 1 1 13 10 14 f 130.2157 1.517954  169.6553       2.795006  172.7411       5.590013  166.5695       5.590013  131.4006 2.127089  129.0308 2.166155  2.369766       3.035907 
1 1 1 13 10 15 o 112.4881 1.554276  126.6316       2.471884  130.0890       4.943769  123.1742       4.943769  114.0249 2.167846  110.9513 2.227900  3.073578       3.108551 
1 1 1 13 10 16 o 287.2033 1.873510  825.5286       7.609527  822.1519       15.21905  828.9052       15.21905  286.6155 2.654960  287.7911 2.644114  -1.175659      3.747019 
1 1 1 13 10 17 o 193.3464 2.087525  374.4824       5.703105  356.6299       11.40621  392.3349       11.40621  188.7297 3.021838  197.9631 2.880893  -9.233414      4.175051 
1 1 1 13 10 18 o 95.21741 2.308448  91.24969       3.085816  78.58331       6.171633  103.9161       6.171633  88.56612 3.484195  101.8687 3.029209  -13.30260      4.616895 
1 1 1 13 10 19 o 129.4591 2.107255  168.2012       3.845154  152.3844       7.690307  184.0181       7.690307  123.3503 3.117263  135.5679 2.836330  -12.21763      4.214510 
1 1 1 13 10 20 o 113.0910 2.945731  128.6834       4.685271  144.2094       9.370542  113.1574       9.370542  119.9554 3.905843  106.2267 4.410636  13.72878       5.891461 
1 1 1 13 10 21 o 161.5302 2.557877  261.8420       5.832355  243.5049       11.66471  280.1792       11.66471  155.8542 3.742187  167.2063 3.488118  -11.35216      5.115753 
1 1 1 13 10 22 o 131.7841 3.087934  174.3729       5.751574  167.4419       11.50315  181.3038       11.50315  129.1544 4.453253  134.4138 4.279006  -5.259338      6.175869 
1 1 1 13 10 23 o 110.4219 3.393454  122.5118       5.299203  122.1402       10.59841  122.8833       10.59841  110.2536 4.806376  110.5901 4.791751  -0.3365173     6.786909 
1 1 1 13 10 24 o 111.5716 4.115163  125.5653       6.478599  115.9362       12.95720  135.1943       12.95720  107.2564 6.040289  115.8868 5.590454  -8.630363      8.230326 
1 1 1 13 10 25 o 153.0457 2.788429  235.3622       6.026228  250.1612       12.05246  220.5632       12.05246  157.8806 3.816953  148.2109 4.065981  9.669662       5.576858 
1 1 1 13 10 26 o 78.24011 5.549008  62.37872       6.123165  57.16031       12.24633  67.59715       12.24633  74.90524 8.174549  81.57499 7.506180  -6.669754      11.09802 
1 1 1 13 10 27 f 196.5781 3.248637  389.0390       9.031263  390.6547       18.06253  387.4234       18.06253  196.9890 4.584653  196.1672 4.603861  0.8218689      6.497274 
1 1 1 13 10 28 f 40.49225 13.51967  16.99622       12.86026  16.99622       12.86026  ?              ?         40.49225 13.51967  ?        ?         ?              ?        
1 1 1 13 10 29 o 41.69333 12.54518  18.99958       11.30927  18.99958       11.30927  ?              ?         41.69333 12.54518  ?        ?         ?              ?        
1 1 1 13 10 30 o 37.60713 14.09401  13.11876       14.31431  13.11876       14.31431  ?              ?         37.60713 14.09401  ?        ?         ?              ?        
1 1 1 13 10 31 o 45.23802 15.40887  23.13554       16.70542  23.13554       16.70542  ?              ?         45.23802 15.40887  ?        ?         ?              ?        
1 1 1 13 10 32 o 28.92285 13.51099  -12.18170      19.25808  -12.18170      19.25808  ?              ?         28.92285 13.51099  ?        ?         ?              ?        
1 1 1 13 10 33 f 31.32130 14.39645  -6.947125      20.77675  -6.947125      20.77675  ?              ?         31.32130 14.39645  ?        ?         ?              ?        
1 1 1 13 10 34 o 36.23498 12.75054  14.66974       11.50315  14.66974       11.50315  ?              ?         36.23498 12.75054  ?        ?         ?              ?        
1 1 1 13 10 35 o 29.53252 12.88825  2.681914       14.34662  2.681914       14.34662  ?              ?         29.53252 12.88825  ?        ?         ?              ?        
1 1 1 13 10 36 o 70.68262 12.61408  61.39321       17.19010  61.39321       17.19010  ?              ?         70.68262 12.61408  ?        ?         ?              ?        
1 1 1 13 11 0  o 454.1445 5.191887  2064.589       47.14352  2064.589       47.14352  2064.589       47.14352  454.1445 5.191887  454.1445 5.191887  0.000000       0.000000 
1 1 1 13 11 1  o 314.7651 1.891351  991.2580       8.417332  966.8137       16.83466  1015.702       16.83466  310.8821 2.707563  318.6480 2.641577  -7.765869      3.782701 
1 1 1 13 11 2  o 353.1231 2.031717  1247.478       10.14603  1238.786       20.29207  1256.170       20.29207  351.8924 2.883278  354.3539 2.863250  -2.461456      4.063433 
1 1 1 13 11 3  o 352.0107 2.022170  1239.755       10.06525  1264.248       20.13051  1215.262       20.13051  355.4897 2.831378  348.5317 2.887902  6.957947       4.044339 
1 1 1 13 11 4  o 289.5504 1.740227  838.7604       7.124843  821.4088       14.24969  856.1121       14.24969  286.5541 2.486387  292.5468 2.435455  -5.992615      3.480453 
1 1 1 13 11 5  o 213.4648 1.440301  455.9254       4.345993  472.1137       8.691985  439.7369       8.691985  217.2567 2.000396  209.6730 2.072748  7.583649       2.880601 
1 1 1 13 11 6  o 121.2362 1.281653  147.0206       2.197231  144.6618       4.394461  149.3793       4.394461  120.2634 1.827016  122.2090 1.797929  -1.945610      2.563305 
1 1 1 13 11 7  o 129.5892 1.346425  168.5082       2.455728  187.5078       4.911457  149.5086       4.911457  136.9199 1.793551  122.2585 2.008636  14.66139       2.692851 
1 1 1 13 11 8  o 346.2058 2.082189  1199.268       10.19450  1204.761       20.38901  1193.775       20.38901  346.9991 2.937904  345.4125 2.951400  1.586670       4.164378 
1 1 1 13 11 9  o 125.1753 1.360057  156.7466       2.407260  153.5476       4.814519  159.9455       4.814519  123.8976 1.942944  126.4531 1.903678  -2.555534      2.720114 
1 1 1 13 11 10 o 141.8721 1.369068  201.3536       2.746538  204.9241       5.493076  197.7831       5.493076  143.1304 1.918906  140.6137 1.953251  2.516693       2.738136 
1 1 1 13 11 11 o 194.5075 1.480402  378.5376       4.071339  369.4579       8.142678  387.6173       8.142678  192.1734 2.118575  196.8415 2.068334  -4.668060      2.960805 
1 1 1 13 11 12 f 117.4253 1.447941  138.4578       2.391104  155.2925       4.782208  121.6232       4.782208  124.5935 1.919124  110.2570 2.168663  14.33650       2.895882 
1 1 1 13 11 13 o 138.4649 1.650172  191.8376       3.231221  193.8086       6.462442  189.8665       6.462442  139.1767 2.321669  137.7532 2.345660  1.423508       3.300344 
1 1 1 13 11 14 o 135.6998 1.666753  184.8743       3.182753  206.0873       6.365506  163.6614       6.365506  143.5159 2.217701  127.8836 2.488789  15.63229       3.333507 
1 1 1 13 11 15 o 320.0537 2.334815  1025.751       10.56609  1047.853       21.13219  1003.650       21.13219  323.5065 3.266115  316.6009 3.337354  6.905548       4.669630 
1 1 1 13 11 16 o 58.19744 4.581116  34.28326       3.732061  39.87327       7.464121  28.69325       7.464121  63.00007 5.923900  53.39481 6.989557  9.605259       9.162231 
1 1 1 13 11 17 o 106.1434 2.762860  113.1251       4.135963  103.4960       8.271927  122.7541       8.271927  101.6075 4.070530  110.6792 3.736892  -9.071739      5.525720 
1 1 1 13 11 18 o 156.7276 2.321539  246.2999       5.137642  230.5153       10.27528  262.0844       10.27528  151.6919 3.386892  161.7632 3.176026  -10.07130      4.643079 
1 1 1 13 11 19 o 136.1700 2.467002  185.7791       4.749896  189.9312       9.499791  181.6270       9.499791  137.6946 3.449588  134.6453 3.527709  3.049225       4.934003 
1 1 1 13 11 20 o 177.9188 2.215464  317.0797       5.573857  311.7806       11.14771  322.3790       11.14771  176.4296 3.159254  179.4080 3.106805  -2.978439      4.430928 
1 1 1 13 11 21 o 81.70368 3.721639  67.12862       4.297524  64.39825       8.595049  69.85901       8.595049  80.03278 5.369706  83.37459 5.154478  -3.341812      7.443277 
1 1 1 13 11 22 o 64.39680 5.252162  41.94125       4.782208  42.91062       9.564416  40.97189       9.564416  65.14944 7.340366  63.64415 7.513979  1.505299       10.50432 
1 1 1 13 11 23 o 85.35139 5.036990  74.52812       5.961604  57.87118       11.92321  91.18507       11.92321  75.59354 7.886394  95.10926 6.268163  -19.51572      10.07398 
1 1 1 13 11 24 o 39.80256 9.496606  15.41293       6.413974  11.66471       12.82795  19.16114       12.82795  36.67864 13.40815  42.92649 13.45227  -6.247849      18.99321 
1 1 1 13 11 25 o 222.9940 2.844446  499.5792       8.966640  515.9291       17.93328  483.2292       17.93328  226.6600 3.955987  219.3280 4.088233  7.332031       5.688891 
1 1 1 13 11 26 o 87.79735 5.617030  78.98721       6.914814  67.33865       13.82963  90.63576       13.82963  81.16357 8.519602  94.43112 7.322600  -13.26755      11.23406 
1 1 1 13 11 27 o 113.4143 4.401608  130.8483       7.027907  144.9849       14.05581  116.7117       14.05581  119.6466 5.873890  107.1820 6.556984  12.46456       8.803217 
1 1 1 13 11 28 o 40.53690 13.34876  17.28703       12.53714  17.28703       12.53714  ?              ?         40.53690 13.34876  ?        ?         ?              ?        
1 1 1 13 11 29 o 80.59195 9.101248  67.69409       14.66974  67.69409       14.66974  ?              ?         80.59195 9.101248  ?        ?         ?              ?        
1 1 1 13 11 30 o 23.13288 11.10717  -18.57952      14.86362  -18.57952      14.86362  ?              ?         23.13288 11.10717  ?        ?         ?              ?        
1 1 1 13 11 31 o 77.97944 10.98076  65.69073       17.12547  65.69073       17.12547  ?              ?         77.97944 10.98076  ?        ?         ?              ?        
1 1 1 13 11 32 o 71.55738 14.72843  61.39321       20.35670  61.39321       20.35670  ?              ?         71.55738 14.72843  ?        ?         ?              ?        
1 1 1 13 11 33 f 69.41492 14.90600  59.03442       20.09820  59.03442       20.09820  ?              ?         69.41492 14.90600  ?        ?         ?              ?        
1 1 1 13 11 34 o 34.94452 15.99247  -2.326479      25.33278  -2.326479      25.33278  ?              ?         34.94452 15.99247  ?        ?         ?              ?        
1 1 1 13 12 0  o 526.2419 5.896236  2773.196       62.03945  2773.196       62.03945  2773.196       62.03945  526.2419 5.896236  526.2419 5.896236  0.000000       0.000000 
1 1 1 13 12 1  o 259.1674 1.679803  671.9971       6.155477  656.0349       12.31095  687.9594       12.31095  256.0878 2.403658  262.2469 2.347207  -6.159058      3.359606 
1 1 1 13 12 2  o 109.5924 1.308414  120.4599       2.019513  107.8582       4.039027  133.0617       4.039027  103.8430 1.944775  115.3418 1.750895  -11.49876      2.616827 
1 1 1 13 12 3  o 271.6523 1.720320  738.3018       6.607848  754.3932       13.21570  722.2103       13.21570  274.6140 2.406231  268.6905 2.459279  5.923553       3.440639 
1 1 1 13 12 4  o 340.8051 2.031512  1162.125       9.790600  1146.082       19.58120  1178.168       19.58120  338.4514 2.892764  343.1588 2.853082  -4.707367      4.063024 
1 1 1 13 12 5  o 78.64404 1.614664  61.92636       1.793328  58.16198       3.586656  65.69073       3.586656  76.25075 2.351883  81.03735 2.212965  -4.786598      3.229329 
1 1 1 13 12 6  o 178.7513 1.399835  319.6324       3.538188  325.7717       7.076375  313.4931       7.076375  180.4686 1.960556  177.0340 1.998592  3.434570       2.799669 
1 1 1 13 12 7  f 163.0030 1.324745  265.7841       3.053504  270.1624       6.107008  261.4058       6.107008  164.3460 1.857973  161.6600 1.888844  2.686020       2.649490 
1 1 1 13 12 8  o 68.40868 1.942255  47.17583       1.857952  55.28620       3.715904  39.06547       3.715904  74.33656 2.499379  62.48080 2.973637  11.85576       3.884509 
1 1 1 13 12 9  o 379.0076 2.237156  1437.974       11.98783  1476.733       23.97566  1399.216       23.97566  384.1208 3.120849  373.8944 3.206208  10.22635       4.474312 
1 1 1 13 12 10 o 53.55393 2.633744  28.79018       1.987201  25.91439       3.974402  31.66597       3.974402  50.86898 3.906508  56.23888 3.533501  -5.369892      5.267488 
1 1 1 13 12 11 o 118.4516 1.507031  140.5258       2.520353  149.8317       5.040706  131.2199       5.040706  122.3797 2.059453  114.5234 2.200732  7.856308       3.014062 
1 1 1 13 12 12 o 329.7292 2.123855  1088.243       9.903693  1088.631       19.80739  1087.855       19.80739  329.7880 3.003048  329.6704 3.004120  0.1176147      4.247710 
1 1 1 13 12 13 o 127.4750 1.398105  162.5789       2.520353  164.3076       5.040706  160.8502       5.040706  128.1531 1.966674  126.7970 1.987708  1.356125       2.796210 
1 1 1 13 12 14 o 159.2815 1.620944  253.8609       3.651280  252.7461       7.302560  254.9757       7.302560  158.9316 2.297391  159.6314 2.287319  -0.6998749     3.241888 
1 1 1 13 12 15 o 44.17235 2.651813  19.74276       1.631767  23.65254       3.263534  15.83298       3.263534  48.59795 3.357687  39.74675 4.105409  8.851192       5.303626 
1 1 1 13 12 16 o 108.9109 2.360116  118.8120       3.635124  118.9413       7.270248  118.6828       7.270248  108.9702 3.335888  108.8515 3.339526  0.1186752      4.720231 
1 1 1 13 12 17 o 25.39864 6.407659  4.265213       3.215065  9.822913       6.430130  -1.292489      6.430130  31.06056 9.482405  19.73673 8.620693  11.32383       12.81532 
1 1 1 13 12 18 o 154.2716 2.141083  238.3995       4.669115  230.0630       9.338230  246.7361       9.338230  151.5697 3.080507  156.9735 2.974461  -5.403809      4.282165 
1 1 1 13 12 19 o 81.40045 4.190947  66.70856       4.814519  61.78095       9.629039  71.63618       9.629039  78.37368 6.143032  84.42722 5.702569  -6.053535      8.381893 
1 1 1 13 12 20 o 149.2697 2.663504  223.4066       5.622325  220.6924       11.24465  226.1209       11.24465  148.3606 3.789635  150.1789 3.743751  -1.818329      5.327008 
1 1 1 13 12 21 o 66.84454 4.659922  45.35019       4.362149  38.12841       8.724298  52.57197       8.724298  61.44262 7.099549  72.24647 6.037872  -10.80384      9.319844 
1 1 1 13 12 22 o 121.1866 3.517760  148.4262       5.977760  170.5439       11.95552  126.3084       11.95552  130.3121 4.587265  112.0611 5.334374  18.25095       7.035521 
1 1 1 13 12 23 o 35.59377 7.486226  10.09757       5.024549  -4.265213      10.04910  24.46035       10.04910  23.25025 10.42334  47.93729 10.74841  -24.68704      14.97245 
1 1 1 13 12 24 o 155.7083 2.854060  243.4725       6.284725  244.5712       12.56945  242.3739       12.56945  156.0610 4.027095  155.3555 4.045384  0.7055359      5.708120 
1 1 1 13 12 25 o 75.71942 5.826131  59.89069       5.993915  78.58331       11.98783  41.19807       11.98783  88.06277 6.806413  63.37608 9.457693  24.68669       11.65226 
1 1 1 13 12 26 o 85.56020 6.671281  76.93539       7.787243  99.55394       15.57449  54.31683       15.57449  98.77811 7.883573  72.34228 10.76444  26.43583       13.34256 
1 1 1 13 12 27 o 199.6929 2.760674  401.9801       7.771087  364.8695       15.54217  439.0907       15.54217  190.4010 4.081433  208.9848 3.718494  -18.58383      5.521349 
1 1 1 13 12 28 o 93.27543 5.929521  89.89257       7.819556  87.53378       15.63911  92.25137       15.63911  92.01100 8.498502  94.53986 8.271174  -2.528854      11.85904 
1 1 1 13 12 29 o 43.17338 14.75415  20.13051       15.31599  20.13051       15.31599  ?              ?         43.17338 14.75415  ?        ?         ?              ?        
1 1 1 13 12 30 o 66.33316 12.90645  49.79313       16.51154  49.79313       16.51154  ?              ?         66.33316 12.90645  ?        ?         ?              ?        
1 1 1 13 12 31 o 133.9151 5.698902  187.6209       10.79228  189.7373       21.58456  185.5044       21.58456  134.7054 8.011766  133.1249 8.106881  1.580444       11.39780 
1 1 1 13 12 32 o 33.46030 14.94440  -0.1938733     20.48594  -0.1938733     20.48594  ?              ?         33.46030 14.94440  ?        ?         ?              ?        
1 1 1 13 12 33 o 26.57924 12.76124  -19.64583      19.61351  -19.64583      19.61351  ?              ?         26.57924 12.76124  ?        ?         ?              ?        
1 1 1 13 12 34 o 44.53074 17.66434  25.00965       23.39404  25.00965       23.39404  ?              ?         44.53074 17.66434  ?        ?         ?              ?        
1 1 1 13 13 0  o 36.00386 7.290405  14.44356       4.652959  14.44356       4.652959  14.44356       4.652959  36.00386 7.290405  36.00386 7.290405  0.000000       0.000000 
1 1 1 13 13 1  o 143.2155 1.254303  205.3603       2.536509  218.5275       5.073017  192.1930       5.073017  147.8125 1.716031  138.6185 1.829849  9.194000       2.508607 
1 1 1 13 13 2  o 175.5079 1.283008  308.2101       3.182753  296.4323       6.365506  319.9879       6.365506  172.1525 1.848798  178.8632 1.779434  -6.710693      2.566017 
1 1 1 13 13 3  o 143.6774 1.216832  206.5074       2.471884  201.2404       4.943769  211.7742       4.943769  141.8445 1.742672  145.5103 1.698769  -3.665787      2.433664 
1 1 1 13 13 4  o 194.9451 1.341996  380.1370       3.699748  382.4796       7.399497  377.7944       7.399497  195.5459 1.892010  194.3442 1.903709  1.201691       2.683991 
1 1 1 13 13 5  o 123.5547 1.222625  152.8691       2.132606  163.2736       4.265213  142.4646       4.265213  127.7652 1.669161  119.3442 1.786938  8.420998       2.445250 
1 1 1 13 13 6  o 170.4479 1.313959  290.6484       3.166597  283.6043       6.333194  297.6924       6.333194  168.3815 1.880608  172.5142 1.835557  -4.132675      2.627919 
1 1 1 13 13 7  o 316.7113 1.880260  1004.021       8.417332  966.9753       16.83466  1041.067       16.83466  310.8628 2.707732  322.5598 2.609541  -11.69702      3.760521 
1 1 1 13 13 8  o 153.7120 1.301411  236.4446       2.827319  245.9283       5.654637  226.9610       5.654637  156.7969 1.803173  150.6271 1.877032  6.169739       2.602822 
1 1 1 13 13 9  o 124.1100 1.316428  154.0969       2.310323  156.6819       4.620646  151.5120       4.620646  125.1514 1.846023  123.0685 1.877266  2.082817       2.632855 
1 1 1 13 13 10 o 157.2881 1.482018  248.3517       3.279690  277.3034       6.559380  219.3999       6.559380  166.4915 1.969884  148.0847 2.214739  18.40683       2.964037 
1 1 1 13 13 11 o 76.10930 1.862680  58.00043       2.003357  60.61771       4.006714  55.38313       4.006714  77.82873 2.574059  74.38987 2.693051  3.438858       3.725359 
1 1 1 13 13 12 o 138.8369 1.401217  193.0655       2.746538  180.0760       5.493076  206.0550       5.493076  134.1589 2.047228  143.5149 1.913766  -9.355957      2.802435 
1 1 1 13 13 13 o 123.6660 1.505786  153.0145       2.633445  152.2228       5.266891  153.8061       5.266891  123.3460 2.135007  123.9861 2.123984  -0.6401520     3.011572 
1 1 1 13 13 14 f 93.73366 1.641256  88.21233       2.164918  98.29376       4.329836  78.13094       4.329836  99.11135 2.184329  88.35597 2.450223  10.75538       3.282512 
1 1 1 13 13 15 o 98.08899 1.817719  96.33887       2.520353  92.96224       5.040706  99.71549       5.040706  96.36778 2.615348  99.81019 2.525146  -3.442406      3.635438 
1 1 1 13 13 16 o 57.30385 4.129280  33.23311       3.312002  38.67772       6.624004  27.78850       6.624004  62.05449 5.337248  52.55320 6.302189  9.501289       8.258559 
1 1 1 13 13 17 o 180.1769 2.022066  325.6587       5.137642  297.2724       10.27528  354.0449       10.27528  172.2996 2.981808  188.0542 2.732000  -15.75467      4.044132 
1 1 1 13 13 18 o 148.1212 2.368095  219.7877       4.959925  223.8590       9.919850  215.7163       9.919850  149.4955 3.317776  146.7468 3.379920  2.748657       4.736189 
1 1 1 13 13 19 o 299.7460 2.309642  900.2344       9.790600  904.4835       19.58120  895.9853       19.58120  300.4547 3.258594  299.0372 3.274041  1.417572       4.619284 
1 1 1 13 13 20 o 174.3085 2.319221  304.9627       5.703105  329.5200       11.40621  280.4054       11.40621  181.3527 3.144760  167.2643 3.409638  14.08838       4.638442 
1 1 1 13 13 21 o 106.4743 3.589564  114.0944       5.396140  121.6232       10.79228  106.5657       10.79228  110.0098 4.905144  102.9389 5.242083  7.070953       7.179128 
1 1 1 13 13 22 o 161.9623 2.848604  264.0231       6.494755  293.0718       12.98951  234.9744       12.98951  170.9300 3.799658  152.9945 4.245090  17.93547       5.697209 
1 1 1 13 13 23 o 61.68590 6.870886  40.92342       5.557701  56.22326       11.11540  25.62359       11.11540  74.48035 7.461969  48.89144 11.53930  25.58891       13.74177 
1 1 1 13 13 24 o 31.69798 8.610361  7.286404       5.444608  5.396140       10.88922  9.176668       10.88922  30.22374 12.03184  33.17221 12.32023  -2.948471      17.22072 
1 1 1 13 13 25 o 157.9881 3.176104  251.2598       7.092531  241.8246       14.18506  260.6949       14.18506  155.0020 4.575767  160.9741 4.406008  -5.972076      6.352208 
1 1 1 13 13 26 o 111.9881 4.570137  127.4232       7.237936  127.7948       14.47587  127.0516       14.47587  112.1540 6.453567  111.8222 6.472717  0.3318253      9.140273 
1 1 1 13 13 27 o 52.12438 11.88308  29.85648       12.11708  29.85648       12.11708  ?              ?         52.12438 11.88308  ?        ?         ?              ?        
1 1 1 13 13 28 o 36.32352 13.68829  11.85858       13.53882  11.85858       13.53882  ?              ?         36.32352 13.68829  ?        ?         ?              ?        
1 1 1 13 13 29 o 60.22178 11.30859  40.09946       13.11876  40.09946       13.11876  ?              ?         60.22178 11.30859  ?        ?         ?              ?        
1 1 1 13 13 30 o 53.37726 15.15295  34.02476       16.93160  34.02476       16.93160  ?              ?         53.37726 15.15295  ?        ?         ?              ?        
1 1 1 13 13 31 o 36.63461 14.45046  12.21402       15.57449  12.21402       15.57449  ?              ?         36.63461 14.45046  ?        ?         ?              ?        
1 1 1 13 13 32 o 53.79396 17.41867  38.06379       21.35837  38.06379       21.35837  ?              ?         53.79396 17.41867  ?        ?         ?              ?        
1 1 1 13 13 33 o 60.58384 18.12511  51.15023       23.65254  51.15023       23.65254  ?              ?         60.58384 18.12511  ?        ?         ?              ?        
1 1 1 13 14 0  o 323.0936 3.816532  1044.945       24.65422  1044.945       24.65422  1044.945       24.65422  323.0936 3.816532  323.0936 3.816532  0.000000       0.000000 
1 1 1 13 14 1  o 208.5685 1.418871  435.1971       4.184432  444.2283       8.368864  426.1658       8.368864  210.7335 1.985651  206.4034 2.027307  4.330124       2.837743 
1 1 1 13 14 2  o 129.5867 1.277416  168.6698       2.326479  190.3189       4.652959  147.0206       4.652959  137.9399 1.686589  121.2336 1.919006  16.70632       2.554832 
1 1 1 13 14 3  o 158.6285 1.238709  251.6960       2.778851  252.0999       5.557701  251.2921       5.557701  158.7558 1.750393  158.5012 1.753205  0.2546234      2.477418 
1 1 1 13 14 4  o 225.7306 1.488120  509.7898       4.749896  500.0638       9.499791  519.5158       9.499791  223.5762 2.124508  227.8849 2.084340  -4.308670      2.976240 
1 1 1 13 14 5  o 74.85458 1.770928  56.72409       1.841796  68.88964       3.683592  44.55854       3.683592  82.98071 2.219548  66.72846 2.760136  16.25224       3.541856 
1 1 1 13 14 6  o 344.9014 2.027117  1190.527       9.887537  1192.773       19.77507  1188.282       19.77507  345.2270 2.864068  344.5759 2.869481  0.6510925      4.054233 
1 1 1 13 14 7  f 146.0938 1.407548  213.5191       2.908099  214.0038       5.816198  213.0344       5.816198  146.2597 1.988312  145.9279 1.992833  0.3317719      2.815096 
1 1 1 13 14 8  o 193.0480 1.403751  373.0446       3.828998  391.1717       7.657995  354.9174       7.657995  197.7430 1.936351  188.3530 2.032884  9.389984       2.807503 
1 1 1 13 14 9  o 73.41680 2.303930  54.21989       2.374948  61.68401       4.749896  46.75578       4.749896  78.50019 3.025403  68.33341 3.475529  10.16678       4.607860 
1 1 1 13 14 10 o 129.3025 1.484324  167.2803       2.714226  168.1851       5.428452  166.3756       5.428452  129.6524 2.093464  128.9527 2.104823  0.6997070      2.968648 
1 1 1 13 14 11 o 109.3377 1.439875  120.0722       2.213387  135.0327       4.426773  105.1116       4.426773  116.1791 1.905150  102.4962 2.159481  13.68290       2.879749 
1 1 1 13 14 12 o 117.5586 1.380645  138.3124       2.294167  143.4662       4.588334  133.1586       4.588334  119.7506 1.915787  115.3666 1.988589  4.384026       2.761290 
1 1 1 13 14 13 o 96.29204 1.521838  92.91378       2.067982  99.90936       4.135963  85.91817       4.135963  99.92453 2.069544  92.65955 2.231806  7.264977       3.043677 
1 1 1 13 14 14 o 251.3095 2.023152  632.3984       7.189467  644.0794       14.37893  620.7176       14.37893  253.6335 2.834589  248.9855 2.887505  4.648010       4.046305 
1 1 1 13 14 15 o 116.3248 2.278440  135.5336       3.748217  135.3882       7.496434  135.6790       7.496434  116.2623 3.223931  116.3873 3.220469  -0.1250000     4.556880 
1 1 1 13 14 16 o 53.36417 4.083426  28.69325       3.069660  25.78515       6.139321  31.60134       6.139321  50.63940 6.061802  56.08894 5.472845  -5.449539      8.166852 
1 1 1 13 14 17 o 91.58673 3.582015  84.62569       4.604490  96.54890       9.208981  72.70248       9.208981  98.09597 4.693863  85.07749 5.412114  13.01848       7.164030 
1 1 1 13 14 18 o 34.61999 6.938910  9.483634       4.539866  23.97566       9.079732  -5.008393      9.079732  47.69168 9.854643  21.54830 9.771383  26.14338       13.87782 
1 1 1 13 14 19 o 166.1180 2.318848  276.6249       5.444608  287.1587       10.88922  266.0911       10.88922  169.2886 3.216170  162.9474 3.341328  6.341156       4.637696 
1 1 1 13 14 20 o 87.96466 3.250543  77.77551       4.039027  82.07302       8.078053  73.47797       8.078053  90.40742 4.467583  85.52190 4.722798  4.885521       6.501086 
1 1 1 13 14 21 o 154.8647 2.622504  241.1945       5.719262  266.7050       11.43852  215.6840       11.43852  163.1011 3.506576  146.6283 3.900517  16.47276       5.245008 
1 1 1 13 14 22 o 157.1182 2.887237  248.2709       6.397818  269.3869       12.79564  227.1548       12.79564  163.8380 3.904967  150.3984 4.253914  13.43958       5.774475 
1 1 1 13 14 23 o 112.0166 4.427476  126.8416       7.011751  130.3475       14.02350  123.3357       14.02350  113.5815 6.173321  110.4517 6.348250  3.129776       8.854952 
1 1 1 13 14 24 o 142.9742 3.661616  206.1681       7.399497  198.2677       14.79899  214.0684       14.79899  140.2114 5.277388  145.7371 5.077292  -5.525711      7.323231 
1 1 1 13 14 25 o 169.0447 2.878934  287.4818       6.882501  286.5124       13.76500  288.4511       13.76500  168.7579 4.078327  169.3314 4.064516  -0.5734406     5.757868 
1 1 1 13 14 26 o 49.79014 12.95471  27.43307       13.02182  27.43307       13.02182  ?              ?         49.79014 12.95471  ?        ?         ?              ?        
1 1 1 13 14 27 o 43.24078 13.65344  20.55057       13.18338  20.55057       13.18338  ?              ?         43.24078 13.65344  ?        ?         ?              ?        
1 1 1 13 14 28 o 90.79638 5.972900  86.58058       7.528745  104.8855       15.05749  68.27570       15.05749  100.8766 7.463326  80.71620 9.327428  20.16035       11.94580 
1 1 1 13 14 29 o 66.53811 12.02252  49.40537       15.41293  49.40537       15.41293  ?              ?         66.53811 12.02252  ?        ?         ?              ?        
1 1 1 13 14 30 o 31.69645 14.15708  -2.067982      18.38565  -2.067982      18.38565  ?              ?         31.69645 14.15708  ?        ?         ?              ?        
1 1 1 13 14 31 o 43.79683 16.61753  21.97231       20.06589  21.97231       20.06589  ?              ?         43.79683 16.61753  ?        ?         ?              ?        
1 1 1 13 14 32 o 37.97596 15.50919  13.34494       18.67646  13.34494       18.67646  ?              ?         37.97596 15.50919  ?        ?         ?              ?        
1 1 1 13 15 0  o 350.3039 3.999797  1228.575       28.01469  1228.575       28.01469  1228.575       28.01469  350.3039 3.999797  350.3039 3.999797  0.000000       0.000000 
1 1 1 13 15 1  o 80.10406 1.619063  64.39825       1.825640  57.25724       3.651280  71.53925       3.651280  75.64674 2.413376  84.56139 2.158952  -8.914650      3.238126 
1 1 1 13 15 2  o 197.6467 1.393465  390.8809       3.893622  402.6102       7.787243  379.1515       7.787243  200.6139 1.940853  194.6794 2.000017  5.934509       2.786931 
1 1 1 13 15 3  o 120.2389 1.349883  144.6779       2.294167  139.2333       4.588334  150.1225       4.588334  117.9748 1.944624  122.5030 1.872744  -4.528168      2.699765 
1 1 1 13 15 4  o 162.1624 1.325489  263.1991       3.037348  275.3324       6.074697  251.0659       6.074697  165.9035 1.830793  158.4213 1.917260  7.482162       2.650978 
1 1 1 13 15 5  o 113.3428 1.360820  128.5218       2.181074  130.5090       4.362149  126.5346       4.362149  114.2194 1.909548  112.4662 1.939316  1.753265       2.721639 
1 1 1 13 15 6  o 130.2951 1.352177  169.9946       2.488041  180.4637       4.976081  159.5254       4.976081  134.3126 1.852425  126.2777 1.970294  8.034950       2.704355 
1 1 1 13 15 7  o 91.40760 1.438916  83.65633       1.857952  79.03568       3.715904  88.27698       3.715904  88.88010 2.090403  93.93510 1.977911  -5.054993      2.877832 
1 1 1 13 15 8  o 88.79109 1.574677  79.05183       1.971045  71.79774       3.942090  86.30592       3.942090  84.70618 2.326920  92.87601 2.122232  -8.169838      3.149354 
1 1 1 13 15 9  o 123.7183 1.486710  153.1437       2.601133  154.4847       5.202266  151.8028       5.202266  124.2602 2.093295  123.1763 2.111715  1.083885       2.973420 
1 1 1 13 15 10 o 109.3450 1.558370  119.7168       2.407260  126.0823       4.814519  113.3512       4.814519  112.2558 2.144442  106.4343 2.261733  5.821495       3.116740 
1 1 1 13 15 11 o 178.7714 1.514543  319.7940       3.828998  317.3382       7.657995  322.2497       7.657995  178.0846 2.150100  179.4583 2.133643  -1.373672      3.029086 
1 1 1 13 15 12 o 135.2145 1.497652  183.1295       2.859631  194.5842       5.719262  171.6748       5.719262  139.4503 2.050646  130.9788 2.183278  8.471481       2.995305 
1 1 1 13 15 13 o 54.17560 2.591130  29.54952       1.971045  33.60470       3.942090  25.49434       3.942090  57.91823 3.403151  50.43297 3.908247  7.485260       5.182261 
1 1 1 13 15 14 o 122.2944 1.772946  150.1225       3.053504  165.9232       6.107008  134.3219       6.107008  128.7545 2.371571  115.8343 2.636096  12.92020       3.545892 
1 1 1 13 15 15 o 213.6641 2.031959  457.1047       6.139321  449.8506       12.27864  464.3588       12.27864  211.9666 2.896363  215.3617 2.850703  -3.395096      4.063917 
1 1 1 13 15 16 o 58.00461 4.478601  33.89552       3.667436  36.18968       7.334872  31.60134       7.334872  59.98218 6.114210  56.02704 6.545833  3.955143       8.957203 
1 1 1 13 15 17 o 210.8807 2.042351  445.3915       6.090852  447.6534       12.18170  443.1297       12.18170  211.4170 2.880966  210.3445 2.895657  1.072571       4.084702 
1 1 1 13 15 18 o 39.20812 7.961356  16.02686       4.733739  20.03357       9.467479  12.02014       9.467479  43.42034 10.90744  34.99591 11.60002  8.424435       15.92271 
1 1 1 13 15 19 o 222.9914 2.505693  498.6098       7.900336  487.2359       15.80067  509.9837       15.80067  220.4411 3.583877  225.5417 3.502828  -5.100601      5.011385 
1 1 1 13 15 20 o 108.9863 3.711280  119.4744       5.719262  117.0025       11.43852  121.9463       11.43852  107.8523 5.302867  110.1203 5.193648  -2.268059      7.422559 
1 1 1 13 15 21 o 159.7181 2.501729  256.2035       5.638482  275.6555       11.27696  236.7516       11.27696  165.8076 3.400618  153.6287 3.670202  12.17892       5.003457 
1 1 1 13 15 22 o 150.9004 2.574232  228.9805       5.476921  249.4503       10.95384  208.5107       10.95384  157.6829 3.473376  144.1178 3.800308  13.56509       5.148463 
1 1 1 13 15 23 o 86.88057 5.562844  77.45238       6.753253  90.95887       13.50651  63.94587       13.50651  94.65360 7.134702  79.10754 8.536799  15.54606       11.12569 
1 1 1 13 15 24 o 38.50626 10.08614  12.66639       7.431809  7.496434       14.86362  17.83634       14.86362  34.91411 13.99876  42.09842 14.52431  -7.184303      20.17228 
1 1 1 13 15 25 o 154.1380 3.262540  239.6274       7.108687  247.7701       14.21737  231.4847       14.21737  156.7794 4.534197  151.4967 4.692306  5.282715       6.525080 
1 1 1 13 15 26 o 26.39714 11.86278  -4.556022      13.08645  -4.556022      13.08645  ?              ?         26.39714 11.86278  ?        ?         ?              ?        
1 1 1 13 15 27 o 41.96304 14.10162  18.99958       13.99119  18.99958       13.99119  ?              ?         41.96304 14.10162  ?        ?         ?              ?        
1 1 1 13 15 28 o 28.08080 12.61097  -3.877466      14.76668  -3.877466      14.76668  ?              ?         28.08080 12.61097  ?        ?         ?              ?        
1 1 1 13 15 29 o 89.73029 10.01089  86.14436       17.96559  86.14436       17.96559  ?              ?         89.73029 10.01089  ?        ?         ?              ?        
1 1 1 13 15 30 f 86.53586 8.998863  79.94042       15.57449  79.94042       15.57449  ?              ?         86.53586 8.998863  ?        ?         ?              ?        
1 1 1 13 15 31 o 50.14796 16.53041  32.31221       19.22577  32.31221       19.22577  ?              ?         50.14796 16.53041  ?        ?         ?              ?        
1 1 1 13 15 32 o 80.28252 13.06052  75.57827       20.97063  75.57827       20.97063  ?              ?         80.28252 13.06052  ?        ?         ?              ?        
1 1 1 13 15 33 o 46.18519 16.63366  29.21024       19.67814  29.21024       19.67814  ?              ?         46.18519 16.63366  ?        ?         ?              ?        
1 1 1 13 16 0  o 245.5751 3.060247  603.6568       15.02518  603.6568       15.02518  603.6568       15.02518  245.5751 3.060247  245.5751 3.060247  0.000000       0.000000 
1 1 1 13 16 1  o 167.0634 1.351795  279.8561       3.182753  306.6752       6.365506  253.0369       6.365506  175.0901 1.817781  159.0368 2.001268  16.05325       2.703590 
1 1 1 13 16 2  o 50.58826 2.371175  25.62358       1.696391  25.72052       3.392782  25.52665       3.392782  50.68407 3.346991  50.49245 3.359693  0.1916161      4.742351 
1 1 1 13 16 3  o 130.2821 1.396512  169.9946       2.568821  181.2069       5.137642  158.7822       5.137642  134.5852 1.908694  125.9790 2.039086  8.606194       2.793024 
1 1 1 13 16 4  o 101.1926 1.491817  102.5267       2.132606  97.03357       4.265213  108.0197       4.265213  98.47848 2.165555  103.9068 2.052422  -5.428322      2.983633 
1 1 1 13 16 5  o 157.2368 1.338518  247.5439       2.972723  261.7613       5.945447  233.3265       5.945447  161.7578 1.837763  152.7157 1.946573  9.042023       2.677035 
1 1 1 13 16 6  o 60.31566 2.310920  36.62590       1.954889  42.03819       3.909778  31.21360       3.909778  64.80231 3.016697  55.82902 3.501565  8.973289       4.621841 
1 1 1 13 16 7  o 240.0057 1.599341  576.3691       5.428452  574.4788       10.85690  578.2594       10.85690  239.6120 2.265518  240.3995 2.258096  -0.7875824     3.198682 
1 1 1 13 16 8  o 239.4670 1.675893  574.1557       5.670794  601.2333       11.34159  547.0781       11.34159  245.1208 2.313469  233.8133 2.425351  11.30745       3.351786 
1 1 1 13 16 9  o 164.4659 1.577831  270.7925       3.667436  259.4024       7.334872  282.1826       7.334872  161.0032 2.277866  167.9287 2.183925  -6.925476      3.155662 
1 1 1 13 16 10 f 131.3176 1.585469  172.7249       2.940411  183.0810       5.880823  162.3689       5.880823  135.2607 2.173884  127.3744 2.308478  7.886269       3.170938 
1 1 1 13 16 11 o 121.4098 1.629713  147.6345       2.795006  139.4918       5.590013  155.7772       5.590013  118.0564 2.367518  124.7632 2.240249  -6.706772      3.259426 
1 1 1 13 16 12 o 200.3599 1.813489  401.8993       5.137642  410.6236       10.27528  393.1750       10.27528  202.5371 2.536643  198.1828 2.592376  4.354294       3.626978 
1 1 1 13 16 13 o 63.01656 2.611967  39.80865       2.326479  38.28997       4.652959  41.32732       4.652959  61.81159 3.763824  64.22154 3.622584  -2.409954      5.223934 
1 1 1 13 16 14 o 121.5791 1.824425  148.0384       3.134285  141.0751       6.268569  155.0017       6.268569  118.7154 2.640166  124.4428 2.518655  -5.727371      3.648849 
1 1 1 13 16 15 o 237.5953 2.250248  565.4799       7.561058  566.5947       15.12212  564.3651       15.12212  237.8299 3.179187  237.3607 3.185472  0.4691772      4.500495 
1 1 1 13 16 16 o 45.09302 6.738460  21.48762       4.168275  18.74108       8.336551  24.23416       8.336551  42.07007 10.03441  48.11597 8.996553  -6.045902      13.47692 
1 1 1 13 16 17 o 138.7043 2.341549  192.9362       4.588334  182.7902       9.176668  203.0823       9.176668  135.0468 3.397587  142.3617 3.223011  -7.314880      4.683097 
1 1 1 13 16 18 o 95.50652 3.254791  91.63744       4.394461  88.72934       8.788922  94.54554       8.788922  93.98405 4.675752  97.02898 4.529019  -3.044930      6.509583 
1 1 1 13 16 19 o 97.36981 3.510356  95.54722       4.814519  105.3378       9.629039  85.75661       9.629039  102.3973 4.701801  92.34227 5.213777  10.05508       7.020712 
1 1 1 13 16 20 o 99.67517 4.266605  100.2325       6.010072  95.93497       12.02014  104.5300       12.02014  97.51941 6.162950  101.8309 5.902009  -4.311531      8.533210 
1 1 1 13 16 21 o 198.3585 2.275256  394.5968       6.381662  402.2870       12.76332  386.9064       12.76332  200.2970 3.186101  196.4200 3.248988  3.876968       4.550512 
1 1 1 13 16 22 o 33.73716 7.732111  4.620646       5.638482  -14.63743      11.27696  23.87873       11.27696  20.48605 9.797122  46.98827 11.96489  -26.50221      15.46422 
1 1 1 13 16 23 o 125.5664 3.998218  160.1393       7.044063  137.2623       14.08813  183.0164       14.08813  116.4568 6.048646  134.6759 5.230380  -18.21909      7.996436 
1 1 1 13 16 24 o 97.10271 5.334223  96.67815       7.286404  85.46581       14.57281  107.8905       14.57281  91.32927 7.978169  102.8762 7.082695  -11.54688      10.66845 
1 1 1 13 16 25 o 59.50507 7.324619  37.85376       5.977760  32.37684       11.95552  43.33068       11.95552  54.42886 11.35444  64.58127 9.256182  -10.15241      14.64924 
1 1 1 13 16 26 o 96.78567 6.869275  99.87705       9.128201  73.60722       18.25640  126.1469       18.25640  83.21453 10.96948  110.3568 8.271534  -27.14227      13.73855 
1 1 1 13 16 27 o 83.98033 9.176510  74.22115       15.41293  74.22115       15.41293  ?              ?         83.98033 9.176510  ?        ?         ?              ?        
1 1 1 13 16 28 o 161.8611 3.994821  268.1914       9.112044  293.6534       18.22409  242.7294       18.22409  169.7265 5.368664  153.9957 5.917078  15.73079       7.989641 
1 1 1 13 16 29 o 55.51223 16.03808  38.41922       18.80571  38.41922       18.80571  ?              ?         55.51223 16.03808  ?        ?         ?              ?        
1 1 1 13 16 30 o 45.53408 15.93015  25.26815       17.93328  25.26815       17.93328  ?              ?         45.53408 15.93015  ?        ?         ?              ?        
1 1 1 13 16 31 o 75.77645 14.57024  70.69912       21.29375  70.69912       21.29375  ?              ?         75.77645 14.57024  ?        ?         ?              ?        
1 1 1 13 16 32 f 31.30219 14.66451  -8.304239      23.03861  -8.304239      23.03861  ?              ?         31.30219 14.66451  ?        ?         ?              ?        
1 1 1 13 17 0  o 32.31216 8.346457  12.34327       4.652959  12.34327       4.652959  12.34327       4.652959  32.31216 8.346457  32.31216 8.346457  0.000000       0.000000 
1 1 1 13 17 1  o 47.96155 2.764557  23.18401       1.857952  26.78683       3.715904  19.58120       3.715904  51.71749 3.592503  44.20561 4.202978  7.511875       5.529114 
1 1 1 13 17 2  o 74.44826 1.940609  55.60931       2.035670  50.11625       4.071339  61.10240       4.071339  70.75907 2.876903  78.13745 2.605242  -7.378380      3.881218 
1 1 1 13 17 3  o 70.89374 1.994843  50.52015       1.987201  57.09568       3.974402  43.94461       3.974402  75.53134 2.630963  66.25614 2.999271  9.275200       3.989686 
1 1 1 13 17 4  o 111.0600 1.533054  123.4327       2.407260  126.5992       4.814519  120.2661       4.814519  112.4856 2.140060  109.6344 2.195716  2.851250       3.066109 
1 1 1 13 17 5  o 37.45065 4.108552  14.81515       2.019513  9.402855       4.039027  20.22745       4.039027  29.98330 6.877990  44.91799 4.496002  -14.93468      8.217103 
1 1 1 13 17 6  o 156.5087 1.343369  245.1043       2.972723  251.0013       5.945447  239.2073       5.945447  158.3926 1.876807  154.6248 1.922540  3.767822       2.686738 
1 1 1 13 17 7  o 99.12230 1.707633  98.40685       2.391104  93.05917       4.782208  103.7545       4.782208  96.42479 2.479761  101.8198 2.348368  -5.395027      3.415267 
1 1 1 13 17 8  o 40.54680 3.363922  17.52938       1.728703  25.00965       3.457407  10.04910       3.457407  49.96516 3.459818  31.12844 5.770055  18.83671       6.727843 
1 1 1 13 17 9  o 167.1665 1.527161  280.0338       3.602812  300.8914       7.205624  259.1763       7.205624  173.4051 2.077685  160.9280 2.238773  12.47711       3.054322 
1 1 1 13 17 10 o 130.3070 1.560564  169.9299       2.875787  171.0932       5.751574  168.7667       5.751574  130.7534 2.199398  129.8607 2.214517  0.8927002      3.121128 
1 1 1 13 17 11 o 72.44536 2.034860  53.10512       2.051826  63.91356       4.103651  42.29669       4.103651  79.90508 2.567829  64.98564 3.157352  14.91943       4.069720 
1 1 1 13 17 12 o 229.6007 1.885844  527.7230       6.123165  533.2808       12.24633  522.1654       12.24633  230.8111 2.652891  228.3904 2.681008  2.420609       3.771688 
1 1 1 13 17 13 o 49.06091 3.102425  24.16954       2.148762  25.81746       4.297524  22.52161       4.297524  50.74038 4.234818  47.38144 4.535029  3.358932       6.204851 
1 1 1 13 17 14 o 317.9887 2.130878  1012.972       9.580571  1037.254       19.16114  988.6891       19.16114  321.8069 2.977118  314.1706 3.049481  7.636322       4.261756 
1 1 1 13 17 15 o 120.4777 2.864605  145.6311       4.879144  149.9287       9.758288  141.3336       9.758288  122.2612 3.990753  118.6942 4.110686  3.567078       5.729210 
1 1 1 13 17 16 o 197.3392 2.106272  390.7193       5.864666  360.2166       11.72933  421.2220       11.72933  189.6107 3.093004  205.0677 2.859869  -15.45700      4.212544 
1 1 1 13 17 17 o 294.6187 2.280182  869.8933       9.499791  857.9539       18.99958  881.8326       18.99958  292.5925 3.246765  296.6450 3.202411  -4.052490      4.560364 
1 1 1 13 17 18 o 68.28584 4.570796  47.51511       4.345993  38.03148       8.691985  56.99874       8.691985  61.34177 7.084884  75.22991 5.776948  -13.88815      9.141592 
1 1 1 13 17 19 o 132.6317 3.300335  176.8609       6.187789  170.9316       12.37558  182.7902       12.37558  130.3965 4.745365  134.8670 4.588068  -4.470505      6.600671 
1 1 1 13 17 20 o 177.6836 2.734709  317.1606       6.866345  302.5716       13.73269  331.7495       13.73269  173.5783 3.955763  181.7889 3.777098  -8.210648      5.469418 
1 1 1 13 17 21 o 93.16522 4.140204  87.95384       5.428452  97.84138       10.85690  78.06631       10.85690  98.47167 5.512704  87.85877 6.178611  10.61290       8.280408 
1 1 1 13 17 22 o 93.55014 4.572126  89.23018       5.993915  75.57827       11.98783  102.8821       11.98783  86.25357 6.949180  100.8467 5.943590  -14.59315      9.144253 
1 1 1 13 17 23 o 155.4889 2.882849  243.4725       6.333194  231.2908       12.66639  255.6543       12.66639  151.5717 4.178349  159.4061 3.972993  -7.834457      5.765698 
1 1 1 13 17 24 o 80.65585 7.348730  70.45679       7.803400  48.46832       15.60680  92.44525       15.60680  66.58577 12.17180  94.72593 8.237871  -28.14016      14.69746 
1 1 1 13 17 25 f 71.21066 6.590616  53.26668       6.575536  45.26941       13.15107  61.26396       13.15107  65.59544 10.02438  76.82588 8.559011  -11.23045      13.18123 
1 1 1 13 17 26 o 70.57291 9.912577  52.73353       13.99119  52.73353       13.99119  ?              ?         70.57291 9.912577  ?        ?         ?              ?        
1 1 1 13 17 27 o 48.45720 15.45822  27.56232       16.86698  27.56232       16.86698  ?              ?         48.45720 15.45822  ?        ?         ?              ?        
1 1 1 13 17 28 o 27.25117 12.18808  -2.778851      13.66807  -2.778851      13.66807  ?              ?         27.25117 12.18808  ?        ?         ?              ?        
1 1 1 13 17 29 o 23.22058 11.35911  -27.75619      17.64247  -27.75619      17.64247  ?              ?         23.22058 11.35911  ?        ?         ?              ?        
1 1 1 13 17 30 o 55.24606 16.53316  40.16408       19.67814  40.16408       19.67814  ?              ?         55.24606 16.53316  ?        ?         ?              ?        
1 1 1 13 17 31 o 28.16425 13.51849  -19.32270      21.97231  -19.32270      21.97231  ?              ?         28.16425 13.51849  ?        ?         ?              ?        
1 1 1 13 18 0  o 88.38518 3.355623  78.51868       5.913135  78.51868       5.913135  78.51868       5.913135  88.38518 3.355623  88.38518 3.355623  0.000000       0.000000 
1 1 1 13 18 1  o 17.61362 4.938862  1.615611       1.841796  1.066303       3.683592  2.164918       3.683592  16.92410 6.895751  18.30313 7.072344  -1.379028      9.877725 
1 1 1 13 18 2  o 29.18613 4.636879  8.934327       1.874108  10.40453       3.748217  7.464121       3.748217  31.64134 6.142170  26.73092 6.948118  4.910416       9.273759 
1 1 1 13 18 3  o 175.5943 1.483370  308.5331       3.683592  307.1276       7.367185  309.9388       7.367185  175.1940 2.102579  175.9945 2.093016  -0.8004761     2.966741 
1 1 1 13 18 4  o 155.6206 1.411631  242.5678       3.101973  258.0453       6.203945  227.0902       6.203945  160.5934 1.931569  150.6477 2.059090  9.945694       2.823263 
1 1 1 13 18 5  o 92.77045 1.760964  86.14436       2.310323  85.82124       4.620646  86.46749       4.620646  92.59630 2.495049  92.94460 2.485699  -0.3483047     3.521927 
1 1 1 13 18 6  o 212.4398 1.490459  451.7893       4.475242  469.6257       8.950483  433.9530       8.950483  216.6378 2.065771  208.2419 2.149060  8.395950       2.980917 
1 1 1 13 18 7  f 35.90573 4.286531  13.37726       2.084138  16.57616       4.168275  10.17835       4.168275  40.63107 5.129419  31.18039 6.869241  9.450678       8.573063 
1 1 1 13 18 8  o 126.3886 1.600304  159.8970       2.859631  155.6479       5.719262  164.1460       5.719262  124.7076 2.293068  128.0695 2.232874  -3.361893      3.200608 
1 1 1 13 18 9  o 28.35424 3.927486  7.237936       2.100294  -4.523710      4.200588  18.99958       4.200588  13.19727 6.196812  43.51121 4.827018  -30.31394      7.854972 
1 1 1 13 18 10 o 206.4355 1.682333  426.5051       4.911457  427.5875       9.822913  425.4226       9.822913  206.6977 2.376154  206.1733 2.382198  0.5243530      3.364666 
1 1 1 13 18 11 o 97.61822 1.805832  95.51491       2.488041  88.56778       4.976081  102.4620       4.976081  94.05990 2.645166  101.1765 2.459108  -7.116638      3.611664 
1 1 1 13 18 12 o 113.1104 1.795182  128.4410       2.859631  114.9346       5.719262  141.9476       5.719262  107.1399 2.669063  119.0809 2.401419  -11.94100      3.590364 
1 1 1 13 18 13 o 81.76798 2.053864  66.96706       2.374948  66.30466       4.749896  67.62946       4.749896  81.36294 2.918956  82.17303 2.890179  -0.8100891     4.107729 
1 1 1 13 18 14 o 140.0213 2.031826  196.3937       4.022871  192.6454       8.045741  200.1419       8.045741  138.6828 2.900771  141.3597 2.845840  -2.676880      4.063653 
1 1 1 13 18 15 o 89.77242 3.669633  81.47523       4.620646  69.53588       9.241293  93.41461       9.241293  83.12261 5.558832  96.42221 4.792098  -13.29960      7.339265 
1 1 1 13 18 16 o 97.05480 3.754922  94.73942       5.153798  94.19010       10.30760  95.28872       10.30760  96.77181 5.325723  97.33779 5.294755  -0.5659790     7.509844 
1 1 1 13 18 17 o 134.6859 2.590055  182.0793       4.927613  192.2254       9.855226  171.9333       9.855226  138.4525 3.559065  130.9193 3.763854  7.533127       5.180110 
1 1 1 13 18 18 o 34.15689 7.800171  10.50147       4.717583  18.61184       9.435166  2.391104       9.435166  41.77251 11.10111  26.54127 10.96066  15.23124       15.60034 
1 1 1 13 18 19 o 159.0925 2.898337  254.5233       6.510911  238.2703       13.02182  270.7764       13.02182  153.9844 4.228292  164.2005 3.965220  -10.21608      5.796674 
1 1 1 13 18 20 o 189.4033 2.661151  360.3781       7.124843  347.9056       14.24969  372.8506       14.24969  186.1107 3.828281  192.6959 3.697454  -6.585175      5.322302 
1 1 1 13 18 21 f 25.48396 7.712172  -0.9693667E-01 4.992237  -2.681914      9.984474  2.488041       9.984474  23.87521 10.56599  27.09270 11.23701  -3.217484      15.42434 
1 1 1 13 18 22 o 42.06955 9.945275  18.38565       6.995594  21.16450       13.99119  15.60680       13.99119  44.32405 14.07271  39.81505 14.05677  4.508995       19.89055 
1 1 1 13 18 23 o 128.2735 4.395618  167.7004       7.948804  152.6106       15.89761  182.7902       15.89761  122.3917 6.494565  134.1554 5.925071  -11.76377      8.791237 
1 1 1 13 18 24 o 135.5963 3.860615  187.0069       7.383341  202.5653       14.76668  171.4486       14.76668  141.3334 5.224061  129.8593 5.685645  11.47403       7.721229 
1 1 1 13 18 25 o 75.56062 8.467133  59.48679       12.79564  59.48679       12.79564  ?              ?         75.56062 8.467133  ?        ?         ?              ?        
1 1 1 13 18 26 o 32.55988 13.56978  5.363828       14.66974  5.363828       14.66974  ?              ?         32.55988 13.56978  ?        ?         ?              ?        
1 1 1 13 18 27 o 87.14794 9.621592  81.03903       16.77004  81.03903       16.77004  ?              ?         87.14794 9.621592  ?        ?         ?              ?        
1 1 1 13 18 28 o 33.23083 13.52439  8.271927       14.15275  8.271927       14.15275  ?              ?         33.23083 13.52439  ?        ?         ?              ?        
1 1 1 13 18 29 o 37.29110 15.76444  10.24297       20.25976  10.24297       20.25976  ?              ?         37.29110 15.76444  ?        ?         ?              ?        
1 1 1 13 18 30 o 44.04987 16.81471  23.97566       20.64750  23.97566       20.64750  ?              ?         44.04987 16.81471  ?        ?         ?              ?        
1 1 1 13 18 31 o 43.62329 15.97797  25.04197       18.22409  25.04197       18.22409  ?              ?         43.62329 15.97797  ?        ?         ?              ?        
1 1 1 13 19 0  o 34.82467 10.11398  14.89593       6.107008  14.89593       6.107008  14.89593       6.107008  34.82467 10.11398  34.82467 10.11398  0.000000       0.000000 
1 1 1 13 19 1  o 128.2279 1.471751  164.6630       2.665757  173.8720       5.331515  155.4541       5.331515  131.8187 2.022291  124.6370 2.138818  7.181740       2.943501 
1 1 1 13 19 2  o 162.9738 1.465058  265.7841       3.376626  264.3462       6.753253  267.2220       6.753253  162.5327 2.077506  163.4150 2.066289  -0.8822937     2.930116 
1 1 1 13 19 3  o 219.0698 1.507996  480.4503       4.669115  499.7407       9.338230  461.1599       9.338230  223.4726 2.089346  214.6670 2.175050  8.805588       3.015992 
1 1 1 13 19 4  o 79.12696 2.060807  63.20270       2.278011  74.51196       4.556022  51.89342       4.556022  86.27325 2.640461  71.98067 3.164754  14.29257       4.121614 
1 1 1 13 19 5  o 175.2358 1.545692  307.3861       3.828998  317.4675       7.657995  297.3047       7.657995  178.1123 2.149766  172.3592 2.221521  5.753067       3.091383 
1 1 1 13 19 6  o 152.6935 1.543869  233.5850       3.328158  249.3210       6.656316  217.8489       6.656316  157.8463 2.108481  147.5406 2.255757  10.30565       3.087739 
1 1 1 13 19 7  o 238.6464 1.758144  570.3107       5.929292  595.6111       11.85858  545.0101       11.85858  243.9472 2.430563  233.3455 2.540992  10.60167       3.516288 
1 1 1 13 19 8  o 218.5846 1.688784  478.3177       5.218422  493.7306       10.43684  462.9048       10.43684  222.1103 2.349474  215.0590 2.426507  7.051254       3.377568 
1 1 1 13 19 9  o 120.6964 1.675588  145.8250       2.859631  142.8846       5.719262  148.7654       5.719262  119.4782 2.393432  121.9145 2.345605  -2.436203      3.351176 
1 1 1 13 19 10 o 77.95428 2.328786  61.11854       2.552665  53.60596       5.105330  68.63114       5.105330  73.13570 3.490314  82.77287 3.083939  -9.637177      4.657571 
1 1 1 13 19 11 o 155.3234 1.694610  241.7923       3.715904  258.2392       7.431809  225.3454       7.431809  160.6178 2.313508  150.0290 2.476791  10.58882       3.389220 
1 1 1 13 19 12 o 162.4782 1.520447  264.4270       3.489719  249.9350       6.979438  278.9190       6.979438  158.0185 2.208425  166.9379 2.090430  -8.919373      3.040894 
1 1 1 13 19 13 o 132.4968 1.890853  175.9723       3.538188  165.3416       7.076375  186.6031       7.076375  128.4851 2.753773  136.5085 2.591918  -8.023376      3.781707 
1 1 1 13 19 14 o 139.4070 2.518241  194.9719       4.959925  185.0844       9.919850  204.8594       9.919850  135.8607 3.650744  142.9532 3.469613  -7.092575      5.036481 
1 1 1 13 19 15 o 70.86097 4.823792  50.73018       4.830676  48.56526       9.661352  52.89509       9.661352  69.33339 6.967316  72.38855 6.673260  -3.055161      9.647584 
1 1 1 13 19 16 o 288.2641 2.136682  832.8474       8.708141  855.4012       17.41628  810.2935       17.41628  292.1761 2.980443  284.3521 3.062451  7.824066       4.273365 
1 1 1 13 19 17 o 38.80913 8.018825  15.81683       4.733739  19.06421       9.467479  12.56945       9.467479  42.21993 11.07454  35.39833 11.60003  6.821594       16.03765 
1 1 1 13 19 18 o 49.14945 8.312820  26.18905       5.816198  34.12170       11.63240  18.25640       11.63240  56.67663 10.65388  41.62228 12.76349  15.05436       16.62564 
1 1 1 13 19 19 o 47.50102 8.485235  24.47650       5.896979  15.73605       11.79396  33.21696       11.79396  39.26777 12.94707  55.73428 10.97134  -16.46651      16.97047 
1 1 1 13 19 20 o 95.56229 4.719148  92.86530       6.365506  99.39237       12.73101  86.33824       12.73101  98.97738 6.431274  92.14721 6.907976  6.830170       9.438295 
1 1 1 13 19 21 o 95.61847 3.980945  92.59065       5.379983  88.92322       10.75997  96.25808       10.75997  93.70073 5.741666  97.53621 5.515883  -3.835480      7.961891 
1 1 1 13 19 22 o 123.3754 4.361514  154.8401       7.609527  153.0307       15.21905  156.6496       15.21905  122.6420 6.204664  124.1087 6.131341  -1.466637      8.723027 
1 1 1 13 19 23 o 41.26589 14.16430  18.03021       14.12044  18.03021       14.12044  ?              ?         41.26589 14.16430  ?        ?         ?              ?        
1 1 1 13 19 24 o 28.74842 12.05712  3.037348       11.69702  3.037348       11.69702  ?              ?         28.74842 12.05712  ?        ?         ?              ?        
1 1 1 13 19 25 o 158.4807 3.899407  257.1568       8.675831  292.2317       17.35166  222.0818       17.35166  169.5466 5.117075  147.4147 5.885324  22.13197       7.798814 
1 1 1 13 19 26 o 47.43163 14.61025  26.59295       15.21905  26.59295       15.21905  ?              ?         47.43163 14.61025  ?        ?         ?              ?        
1 1 1 13 19 27 o 32.25986 13.78985  4.459085       15.80067  4.459085       15.80067  ?              ?         32.25986 13.78985  ?        ?         ?              ?        
1 1 1 13 19 28 o 79.47861 10.61102  69.69744       16.86698  69.69744       16.86698  ?              ?         79.47861 10.61102  ?        ?         ?              ?        
1 1 1 13 19 29 o 130.4968 7.193049  179.2035       18.77340  179.2035       18.77340  ?              ?         130.4968 7.193049  ?        ?         ?              ?        
1 1 1 13 19 30 o 33.28168 15.09037  1.130928       21.64918  1.130928       21.64918  ?              ?         33.28168 15.09037  ?        ?         ?              ?        
1 1 1 13 20 0  o 257.8704 3.434697  665.8901       17.70709  665.8901       17.70709  665.8901       17.70709  257.8704 3.434697  257.8704 3.434697  0.000000       0.000000 
1 1 1 13 20 1  o 39.97113 4.311048  16.96391       2.245699  23.52329       4.491398  10.40453       4.491398  48.42587 4.637395  31.51640 7.268775  16.90947       8.622095 
1 1 1 13 20 2  o 170.7705 1.478572  291.8278       3.570500  296.4646       7.140999  287.1909       7.140999  172.1281 2.074327  169.4129 2.107573  2.715225       2.957143 
1 1 1 13 20 3  f 218.7347 1.557974  479.1093       4.814519  454.2451       9.629039  503.9736       9.629039  213.0511 2.259796  224.4184 2.145332  -11.36729      3.115947 
1 1 1 13 20 4  f 115.4014 1.633525  133.2879       2.665757  135.1297       5.331515  131.4461       5.331515  116.1994 2.294124  114.6034 2.326072  1.595993       3.267050 
1 1 1 13 20 5  o 72.56166 2.204162  52.73353       2.261855  52.86278       4.523710  52.60429       4.523710  72.65073 3.113328  72.47260 3.120980  0.1781311      4.408324 
1 1 1 13 20 6  o 59.98615 2.742450  36.07659       2.326479  35.86656       4.652959  36.28662       4.652959  59.81109 3.889713  60.16122 3.867075  -0.3501282     5.484900 
1 1 1 13 20 7  o 57.35013 2.737025  33.36236       2.181074  26.23752       4.362149  40.48721       4.362149  51.13842 4.265040  63.56184 3.431421  -12.42342      5.474050 
1 1 1 13 20 8  o 159.8618 1.644269  255.8804       3.715904  264.0877       7.431809  247.6731       7.431809  162.4287 2.287714  157.2948 2.362383  5.133987       3.288539 
1 1 1 13 20 9  o 98.31546 1.987077  96.80738       2.762694  97.84138       5.525389  95.77341       5.525389  98.84132 2.795080  97.78961 2.825141  1.051704       3.974154 
1 1 1 13 20 10 o 62.72176 2.756591  39.51784       2.439572  42.58750       4.879144  36.44818       4.879144  65.16881 3.743466  60.27472 4.047422  4.894093       5.513181 
1 1 1 13 20 11 o 56.34205 3.278122  32.10218       2.584977  26.81914       5.169954  37.38523       5.169954  51.65368 5.004439  61.03042 4.235556  -9.376736      6.556245 
1 1 1 13 20 12 o 211.5071 1.604744  447.9280       4.798364  434.2438       9.596727  461.6123       9.596727  208.2722 2.303891  214.7420 2.234478  -6.469879      3.209487 
1 1 1 13 20 13 f 32.82130 4.811619  11.14771       2.584977  -0.3231221E-01 5.169954  22.32774       5.169954  18.53870 7.905097  47.10391 5.487819  -28.56520      9.623238 
1 1 1 13 20 14 o 103.0180 3.351921  106.9534       4.862988  118.1658       9.725976  95.74109       9.725976  108.4599 4.483672  97.57608 4.983791  10.88387       6.703842 
1 1 1 13 20 15 o 221.4512 2.275581  491.7434       7.124843  504.4906       14.24969  478.9963       14.24969  224.3293 3.176064  218.5731 3.259707  5.756195       4.551161 
1 1 1 13 20 16 o 156.5431 2.415720  245.8475       5.347671  242.4709       10.69534  249.2241       10.69534  155.4646 3.439800  157.6216 3.392727  -2.156998      4.831441 
1 1 1 13 20 17 o 183.2352 2.126990  336.7418       5.509233  325.0286       11.01847  348.4549       11.01847  180.0390 3.060022  186.4314 2.955099  -6.392426      4.253979 
1 1 1 13 20 18 o 185.4627 2.182888  345.2399       5.719262  326.9026       11.43852  363.5770       11.43852  180.5190 3.168232  190.4063 3.003715  -9.887268      4.365775 
1 1 1 13 20 19 o 73.54747 6.387119  55.77088       6.640160  57.70961       13.28032  53.83215       13.28032  74.86549 8.869453  72.22946 9.193146  2.636024       12.77424 
1 1 1 13 20 20 o 76.45895 5.140695  59.69681       5.557701  60.90853       11.11540  58.48511       11.11540  77.25135 7.194309  75.66656 7.344989  1.584785       10.28139 
1 1 1 13 20 21 o 69.43791 8.283045  49.76081       11.50315  49.76081       11.50315  ?              ?         69.43791 8.283045  ?        ?         ?              ?        
1 1 1 13 20 22 o 137.7617 4.383831  193.7440       8.530425  204.5363       17.06085  182.9518       17.06085  141.6787 6.020963  133.8447 6.373374  7.834030       8.767661 
1 1 1 13 20 23 o 33.80827 13.09073  9.532103       12.63408  9.532103       12.63408  ?              ?         33.80827 13.09073  ?        ?         ?              ?        
1 1 1 13 20 24 o 29.68994 12.52118  3.198909       12.73101  3.198909       12.73101  ?              ?         29.68994 12.52118  ?        ?         ?              ?        
1 1 1 13 20 25 o 43.97948 14.22637  22.36005       14.24969  22.36005       14.24969  ?              ?         43.97948 14.22637  ?        ?         ?              ?        
1 1 1 13 20 26 o 67.03043 13.09692  52.53966       16.93160  52.53966       16.93160  ?              ?         67.03043 13.09692  ?        ?         ?              ?        
1 1 1 13 20 27 o 38.25331 14.54938  15.47755       15.41293  15.47755       15.41293  ?              ?         38.25331 14.54938  ?        ?         ?              ?        
1 1 1 13 20 28 o 51.92687 15.26875  34.57407       16.89929  34.57407       16.89929  ?              ?         51.92687 15.26875  ?        ?         ?              ?        
1 1 1 13 20 29 f 82.96282 11.47013  79.55267       19.03189  79.55267       19.03189  ?              ?         82.96282 11.47013  ?        ?         ?              ?        
1 1 1 13 21 0  o 220.0497 3.048252  484.9094       13.40957  484.9094       13.40957  484.9094       13.40957  220.0497 3.048252  220.0497 3.048252  0.000000       0.000000 
1 1 1 13 21 1  o 235.0899 1.603650  553.2012       5.331515  557.0303       10.66303  549.3723       10.66303  235.9042 2.260034  234.2755 2.275746  1.628754       3.207300 
1 1 1 13 21 2  o 153.9096 1.477874  237.1555       3.215065  246.0252       6.430130  228.2858       6.430130  156.7911 2.050541  151.0281 2.128786  5.762924       2.955748 
1 1 1 13 21 3  o 32.86763 5.435042  11.37390       2.488041  12.79564       4.976081  9.952163       4.976081  34.94318 7.352081  30.79209 8.006599  4.151089       10.87008 
1 1 1 13 21 4  o 122.8036 1.655890  150.9627       2.875787  150.5749       5.751574  151.3504       5.751574  122.6458 2.344791  122.9615 2.338770  -0.3157349     3.311781 
1 1 1 13 21 5  o 186.7867 1.535419  349.2466       4.055182  341.6371       8.110365  356.8561       8.110365  184.7497 2.194960  188.8236 2.147603  -4.073898      3.070838 
1 1 1 13 21 6  o 31.19763 5.347486  10.24297       2.342635  8.982796       4.685271  11.50315       4.685271  29.29075 7.840381  33.10451 7.273986  -3.813761      10.69497 
1 1 1 13 21 7  o 106.9095 1.753141  114.4660       2.649601  110.7986       5.299203  118.1335       5.299203  105.1943 2.518769  108.6247 2.439225  -3.430420      3.506283 
1 1 1 13 21 8  o 99.93877 2.014955  100.5233       2.827319  114.3852       5.654637  86.66136       5.654637  106.8740 2.645470  93.00356 3.040012  13.87043       4.029911 
1 1 1 13 21 9  o 129.9591 1.890164  169.1544       3.473563  166.3110       6.947125  171.9979       6.947125  128.8651 2.695503  131.0531 2.650501  -2.187973      3.780329 
1 1 1 13 21 10 o 45.84800 3.970229  21.35837       2.536509  17.19010       5.073017  25.52665       5.073017  41.30225 6.141334  50.39375 5.033379  -9.091507      7.940459 
1 1 1 13 21 11 o 39.71268 4.939935  17.62631       2.601133  28.72556       5.202266  6.527067       5.202266  53.46145 4.865437  25.96392 8.598800  27.49753       9.879870 
1 1 1 13 21 12 o 96.16496 2.203259  92.83298       2.988880  85.27193       5.977760  100.3941       5.977760  92.23366 3.240552  100.0963 2.986006  -7.862595      4.406519 
1 1 1 13 21 13 o 112.9274 2.175133  127.8271       3.473563  126.2438       6.947125  129.4104       6.947125  112.2264 3.095139  113.6284 3.056949  -1.402039      4.350266 
1 1 1 13 21 14 o 128.5827 3.017396  166.9895       5.444608  190.7390       10.88922  143.2400       10.88922  137.8178 3.950583  119.3476 4.561974  18.47019       6.034792 
1 1 1 13 21 15 o 232.5385 2.161773  542.1989       7.108687  534.7994       14.21737  549.5985       14.21737  230.9474 3.078054  234.1295 3.036220  -3.182053      4.323546 
1 1 1 13 21 16 o 81.94132 4.058187  67.83949       4.701427  69.66513       9.402855  66.01385       9.402855  83.05531 5.660598  80.82733 5.816630  2.227982       8.116375 
1 1 1 13 21 17 o 181.3156 2.672043  330.4086       6.850189  338.1796       13.70038  322.6375       13.70038  183.4586 3.733916  179.1726 3.823234  4.285950       5.344086 
1 1 1 13 21 18 o 71.48109 5.754229  52.84663       5.735418  42.94293       11.47084  62.75032       11.47084  64.55361 8.884736  78.40858 7.314783  -13.85497      11.50846 
1 1 1 13 21 19 o 87.63162 4.475959  78.85795       5.460764  94.54554       10.92153  63.17038       10.92153  96.58249 5.653990  78.68075 6.940407  17.90174       8.951919 
1 1 1 13 21 20 o 100.0100 4.143867  101.8319       5.848510  94.31935       11.69702  109.3445       11.69702  96.25409 6.076117  103.7659 5.636254  -7.511841      8.287735 
1 1 1 13 21 21 o 66.50821 9.182338  46.20646       12.21402  46.20646       12.21402  ?              ?         66.50821 9.182338  ?        ?         ?              ?        
1 1 1 13 21 22 o 82.57697 5.944973  71.63618       6.866345  83.33320       13.73269  59.93916       13.73269  89.65945 7.658250  75.49447 9.095163  14.16499       11.88995 
1 1 1 13 21 23 o 71.13272 8.335533  52.89509       11.85858  52.89509       11.85858  ?              ?         71.13272 8.335533  ?        ?         ?              ?        
1 1 1 13 21 24 f 114.5963 5.883453  137.9893       9.532103  141.6891       19.06421  134.2896       19.06421  116.2106 8.202440  112.9821 8.436827  3.228493       11.76691 
1 1 1 13 21 25 o 50.80585 14.90639  31.73059       16.12379  31.73059       16.12379  ?              ?         50.80585 14.90639  ?        ?         ?              ?        
1 1 1 13 21 26 o 101.1644 9.358511  110.5401       18.93496  110.5401       18.93496  ?              ?         101.1644 9.358511  ?        ?         ?              ?        
1 1 1 13 21 27 o 121.6792 7.594801  156.6819       18.48259  156.6819       18.48259  ?              ?         121.6792 7.594801  ?        ?         ?              ?        
1 1 1 13 21 28 o 31.17058 13.86646  1.874108       17.48091  1.874108       17.48091  ?              ?         31.17058 13.86646  ?        ?         ?              ?        
1 1 1 13 22 0  o 31.13509 12.83834  13.76500       7.884180  13.76500       7.884180  13.76500       7.884180  31.13509 12.83834  31.13509 12.83834  0.000000       0.000000 
1 1 1 13 22 1  o 172.2805 1.531821  297.0947       3.732061  299.4696       7.464121  294.7197       7.464121  172.9697 2.157638  171.5912 2.174972  1.378525       3.063642 
1 1 1 13 22 2  o 152.7614 1.617588  233.8273       3.489719  248.0609       6.979438  219.5938       6.979438  157.4201 2.216819  148.1026 2.356285  9.317505       3.235176 
1 1 1 13 22 3  o 140.5890 1.820491  197.9446       3.618968  202.0483       7.237936  193.8410       7.237936  142.0484 2.547700  139.1295 2.601150  2.918884       3.640983 
1 1 1 13 22 4  o 65.78716 2.679086  43.45993       2.488041  46.46496       4.976081  40.45489       4.976081  68.07107 3.655063  63.50325 3.917974  4.567822       5.358171 
1 1 1 13 22 5  f 261.0508 1.798817  682.4339       6.640160  670.6723       13.28032  694.1956       13.28032  258.7981 2.565769  263.3036 2.521865  -4.505493      3.597634 
1 1 1 13 22 6  o 67.73228 2.607228  46.51343       2.455728  36.80361       4.911457  56.22326       4.911457  60.56449 4.054733  74.90008 3.278672  -14.33559      5.214456 
1 1 1 13 22 7  o 115.2285 1.982997  132.9971       3.231221  134.8065       6.462442  131.1876       6.462442  116.0137 2.785207  114.4433 2.823425  1.570351       3.965994 
1 1 1 13 22 8  o 149.2732 1.630363  223.0997       3.441251  218.6568       6.882501  227.5426       6.882501  147.7850 2.328552  150.7614 2.282581  -2.976379      3.260726 
1 1 1 13 22 9  o 117.7981 1.745840  139.4757       2.891943  122.3987       5.783886  156.5527       5.783886  110.5497 2.615966  125.0466 2.312693  -14.49684      3.491679 
1 1 1 13 22 10 o 105.4242 1.929171  111.3479       2.875787  113.6421       5.751574  109.0537       5.751574  106.5123 2.699958  104.3362 2.756271  2.176125       3.858342 
1 1 1 13 22 11 o 95.87448 2.229459  92.18674       3.021192  88.66472       6.042384  95.70879       6.042384  94.03768 3.212746  97.71128 3.091959  -3.673599      4.458918 
1 1 1 13 22 12 o 22.73042 6.188012  3.231221       2.875787  1.001679       5.751574  5.460764       5.751574  20.40197 8.499416  25.05888 8.995882  -4.656910      12.37602 
1 1 1 13 22 13 o 128.9303 1.970323  166.7795       3.586656  155.7449       7.173312  177.8141       7.173312  124.6510 2.877358  133.2096 2.692490  -8.558594      3.940646 
1 1 1 13 22 14 o 109.8515 3.632549  121.9463       5.622325  133.9664       11.24465  109.9262       11.24465  115.3226 4.875302  104.3804 5.386379  10.94218       7.265099 
1 1 1 13 22 15 o 39.31119 7.997243  16.30151       4.862988  10.56609       9.725976  22.03693       9.725976  33.42652 11.72803  45.19586 10.87552  -11.76934      15.99449 
1 1 1 13 22 16 o 56.80927 7.592586  34.57407       5.929292  27.53000       11.85858  41.61813       11.85858  50.15971 11.97029  63.45883 9.343525  -13.29912      15.18517 
1 1 1 13 22 17 o 117.9113 3.760747  140.6389       6.268569  136.0667       12.53714  145.2111       12.53714  115.9725 5.405221  119.8501 5.230340  -3.877632      7.521493 
1 1 1 13 22 18 o 36.24992 8.585943  13.36110       5.250735  10.17835       10.50147  16.54385       10.50147  33.30228 12.13566  39.19754 12.14905  -5.895260      17.17189 
1 1 1 13 22 19 o 46.73206 12.53127  24.42803       11.95552  24.42803       11.95552  ?              ?         46.73206 12.53127  ?        ?         ?              ?        
1 1 1 13 22 20 o 45.85272 13.15700  23.71717       12.69870  23.71717       12.69870  ?              ?         45.85272 13.15700  ?        ?         ?              ?        
1 1 1 13 22 21 o 24.67411 11.10337  -3.845154      11.50315  -3.845154      11.50315  ?              ?         24.67411 11.10337  ?        ?         ?              ?        
1 1 1 13 22 22 o 37.83182 13.02871  15.34830       11.95552  15.34830       11.95552  ?              ?         37.83182 13.02871  ?        ?         ?              ?        
1 1 1 13 22 23 o 55.65617 13.01998  36.09274       14.24969  36.09274       14.24969  ?              ?         55.65617 13.01998  ?        ?         ?              ?        
1 1 1 13 22 24 o 63.91942 12.93820  47.78976       15.96223  47.78976       15.96223  ?              ?         63.91942 12.93820  ?        ?         ?              ?        
1 1 1 13 22 25 o 75.81596 12.14649  65.36761       18.41796  65.36761       18.41796  ?              ?         75.81596 12.14649  ?        ?         ?              ?        
1 1 1 13 22 26 o 25.62325 12.01577  -10.33991      15.60680  -10.33991      15.60680  ?              ?         25.62325 12.01577  ?        ?         ?              ?        
1 1 1 13 22 27 o 29.12918 13.25857  -2.552665      17.02854  -2.552665      17.02854  ?              ?         29.12918 13.25857  ?        ?         ?              ?        
1 1 1 13 23 0  o 82.67107 4.842087  69.21276       7.948804  69.21276       7.948804  69.21276       7.948804  82.67107 4.842087  82.67107 4.842087  0.000000       0.000000 
1 1 1 13 23 1  o 153.8716 1.648280  237.0424       3.586656  234.7805       7.173312  239.3042       7.173312  153.1366 2.342128  154.6066 2.319860  -1.469955      3.296561 
1 1 1 13 23 2  o 126.2290 2.078058  159.9132       3.699748  146.4713       7.399497  173.3550       7.399497  120.9046 3.060057  131.5534 2.812356  -10.64880      4.156115 
1 1 1 13 23 3  o 141.6933 1.597623  201.0951       3.198909  191.9669       6.397818  210.2233       6.397818  138.4722 2.310146  144.9144 2.207448  -6.442230      3.195246 
1 1 1 13 23 4  o 76.01875 2.494975  57.95195       2.681914  59.03442       5.363828  56.86950       5.363828  76.73072 3.495228  75.30679 3.561318  1.423935       4.989950 
1 1 1 13 23 5  o 85.85396 2.563522  74.09191       3.101973  67.08015       6.203945  81.10366       6.203945  81.77042 3.793514  89.93749 3.449032  -8.167068      5.127043 
1 1 1 13 23 6  o 64.48106 3.084185  42.24822       2.762694  33.18464       5.525389  51.31179       5.525389  57.45296 4.808620  71.50915 3.863414  -14.05619      6.168370 
1 1 1 13 23 7  o 129.7410 1.664491  168.5728       3.053504  172.1918       6.107008  164.9539       6.107008  131.1357 2.328507  128.3463 2.379113  2.789383       3.328982 
1 1 1 13 23 8  o 136.5633 1.683359  186.9100       3.247378  176.6509       6.494755  197.1691       6.494755  132.8071 2.445184  140.3195 2.314275  -7.512375      3.366718 
1 1 1 13 23 9  o 113.4846 2.105282  129.1519       3.376626  123.8204       6.753253  134.4834       6.753253  111.1356 3.038295  115.8336 2.915066  -4.698013      4.210563 
1 1 1 13 23 10 o 76.05774 2.847677  58.22661       3.053504  52.95972       6.107008  63.49350       6.107008  72.59531 4.206201  79.52017 3.839912  -6.924866      5.695353 
1 1 1 13 23 11 o 152.3282 1.723459  232.9872       3.699748  210.5464       7.399497  255.4281       7.399497  144.9622 2.552216  159.6941 2.316772  -14.73190      3.446918 
1 1 1 13 23 12 o 68.42901 3.547072  47.54743       3.392782  39.29165       6.785565  55.80319       6.785565  62.39665 5.437444  74.46137 4.556433  -12.06472      7.094144 
1 1 1 13 23 13 o 161.8016 2.353845  262.9730       5.379983  277.4004       10.75997  248.5456       10.75997  166.2600 3.235886  157.3432 3.419266  8.916733       4.707689 
1 1 1 13 23 14 f 130.8680 2.750928  172.3049       5.089174  178.0080       10.17835  166.6018       10.17835  133.0470 3.825094  128.6891 3.954627  4.357925       5.501856 
1 1 1 13 23 15 o 129.5090 3.327363  169.2514       6.090852  175.6492       12.18170  162.8536       12.18170  131.9790 4.615016  127.0390 4.794477  4.940048       6.654726 
1 1 1 13 23 16 o 99.04282 4.451364  100.6202       6.155477  118.7474       12.31095  82.49309       12.31095  108.1940 5.689296  89.89165 6.847662  18.30234       8.902728 
1 1 1 13 23 17 o 29.54374 7.936175  3.699748       5.218422  14.37893       10.43684  -6.979438      10.43684  36.98386 12.17941  22.10362 10.17809  14.88024       15.87235 
1 1 1 13 23 18 o 116.6152 3.803408  140.1542       6.123165  174.5829       12.24633  105.7256       12.24633  131.3769 4.660763  101.8536 6.011734  29.52331       7.606816 
1 1 1 13 23 19 o 92.91882 5.881717  90.24801       7.690307  100.2325       15.38061  80.26354       15.38061  98.29152 7.823978  87.54613 8.784290  10.74538       11.76343 
1 1 1 13 23 20 o 61.67110 9.483389  40.19639       11.69702  40.19639       11.69702  ?              ?         61.67110 9.483389  ?        ?         ?              ?        
1 1 1 13 23 21 o 42.20898 13.48253  20.29207       12.82795  20.29207       12.82795  ?              ?         42.20898 13.48253  ?        ?         ?              ?        
1 1 1 13 23 22 o 145.7656 4.436689  219.2707       9.144357  214.6824       18.28871  223.8590       18.28871  144.1917 6.341804  147.3395 6.206318  -3.147736      8.873379 
1 1 1 13 23 23 o 34.23231 13.55906  10.27528       13.76500  10.27528       13.76500  ?              ?         34.23231 13.55906  ?        ?         ?              ?        
1 1 1 13 23 24 o 50.02784 14.64137  31.24591       15.57449  31.24591       15.57449  ?              ?         50.02784 14.64137  ?        ?         ?              ?        
1 1 1 13 23 25 o 36.46921 14.24389  13.60344       15.02518  13.60344       15.02518  ?              ?         36.46921 14.24389  ?        ?         ?              ?        
1 1 1 13 23 26 o 39.17401 15.18028  18.12715       16.99622  18.12715       16.99622  ?              ?         39.17401 15.18028  ?        ?         ?              ?        
1 1 1 13 24 0  o 76.86658 5.847052  60.35922       8.885859  60.35922       8.885859  60.35922       8.885859  76.86658 5.847052  76.86658 5.847052  0.000000       0.000000 
1 1 1 13 24 1  o 250.3097 1.913461  627.9879       6.769409  602.8813       13.53882  653.0945       13.53882  245.2946 2.759706  255.3248 2.651294  -10.03020      3.826922 
1 1 1 13 24 2  o 120.7223 1.769758  145.9866       3.021192  148.2161       6.042384  143.7570       6.042384  121.6458 2.483599  119.7989 2.521886  1.846840       3.539516 
1 1 1 13 24 3  o 95.43945 1.987133  91.28201       2.681914  90.15108       5.363828  92.41293       5.363828  94.84697 2.827622  96.03194 2.792731  -1.184967      3.974267 
1 1 1 13 24 4  o 149.8224 1.739016  224.8769       3.683592  231.0646       7.367185  218.6891       7.367185  151.8874 2.425212  147.7573 2.493001  4.130081       3.478033 
1 1 1 13 24 5  o 161.7701 1.661507  262.2944       3.796685  247.6408       7.593370  276.9480       7.593370  157.2409 2.414566  166.2992 2.283045  -9.058273      3.323014 
1 1 1 13 24 6  o 84.25595 2.630510  71.26459       3.134285  70.53757       6.268569  71.99161       6.268569  83.82451 3.739103  84.68739 3.701005  -0.8628769     5.261020 
1 1 1 13 24 7  o 146.7260 1.751890  215.6679       3.635124  217.3320       7.270248  214.0038       7.270248  147.2931 2.467952  146.1590 2.487103  1.134140       3.503779 
1 1 1 13 24 8  o 31.67044 4.843464  7.771088       3.069660  -7.851868      6.139321  23.39404       6.139321  15.26845 7.284375  48.07244 6.385489  -32.80399      9.686929 
1 1 1 13 24 9  o 174.1428 1.790947  303.8641       4.410617  302.3777       8.821234  305.3504       8.821234  173.7160 2.538981  174.5696 2.526567  -0.8535309     3.581894 
1 1 1 13 24 10 o 227.6639 1.735004  520.0812       5.573857  480.4180       11.14771  559.7445       11.14771  218.9530 2.545686  236.3749 2.358058  -17.42184      3.470008 
1 1 1 13 24 11 o 159.1085 1.744857  253.7317       3.925934  250.5812       7.851868  256.8821       7.851868  158.1185 2.482906  160.0986 2.452198  -1.980057      3.489713 
1 1 1 13 24 12 o 56.25892 3.878243  32.23143       3.053504  37.51448       6.107008  26.94839       6.107008  60.95422 5.009505  51.56363 5.921818  9.390587       7.756485 
1 1 1 13 24 13 o 109.9293 3.980712  122.3987       6.187789  120.2014       12.37558  124.5959       12.37558  108.9299 5.680522  110.9287 5.578168  -1.998764      7.961425 
1 1 1 13 24 14 o 75.25621 5.736580  58.48511       6.074697  51.92573       12.14939  65.04449       12.14939  70.89817 8.568198  79.61424 7.630162  -8.716072      11.47316 
1 1 1 13 24 15 o 72.80640 6.473551  55.25388       6.656316  52.05498       13.31263  58.45279       13.31263  70.60954 9.426936  75.00327 8.874702  -4.393723      12.94710 
1 1 1 13 24 16 o 56.40698 7.647424  32.79690       8.627361  32.79690       8.627361  ?              ?         56.40698 7.647424  ?        ?         ?              ?        
1 1 1 13 24 17 o 52.40010 7.677219  28.40244       8.045741  28.40244       8.045741  ?              ?         52.40010 7.677219  ?        ?         ?              ?        
1 1 1 13 24 18 o 69.54979 5.830619  49.40537       8.110365  49.40537       8.110365  ?              ?         69.54979 5.830619  ?        ?         ?              ?        
1 1 1 13 24 19 o 130.6050 3.775700  174.2921       6.947125  191.5468       13.89425  157.0374       13.89425  137.2107 5.063107  123.9993 5.602551  13.21138       7.551400 
1 1 1 13 24 20 o 62.46906 12.46749  44.59085       15.02518  44.59085       15.02518  ?              ?         62.46906 12.46749  ?        ?         ?              ?        
1 1 1 13 24 21 o 104.2082 7.674323  113.9975       15.99454  113.9975       15.99454  ?              ?         104.2082 7.674323  ?        ?         ?              ?        
1 1 1 13 24 22 o 125.7488 4.826728  164.7277       8.578893  158.6530       17.15779  170.8024       17.15779  123.3334 6.955856  128.1642 6.693674  -4.830811      9.653456 
1 1 1 13 24 23 o 34.66518 13.83908  11.01847       14.44356  11.01847       14.44356  ?              ?         34.66518 13.83908  ?        ?         ?              ?        
1 1 1 13 24 24 o 96.65763 8.390818  100.3617       16.22073  100.3617       16.22073  ?              ?         96.65763 8.390818  ?        ?         ?              ?        
1 1 1 13 24 25 o 31.20373 14.06170  0.4523710      18.51490  0.4523710      18.51490  ?              ?         31.20373 14.06170  ?        ?         ?              ?        
1 1 1 13 25 0  o 43.74943 12.01854  23.29711       9.079732  23.29711       9.079732  23.29711       9.079732  43.74943 12.01854  43.74943 12.01854  0.000000       0.000000 
1 1 1 13 25 1  o 226.9698 1.609188  516.7208       5.153798  477.1221       10.30760  556.3194       10.30760  218.2465 2.361457  235.6932 2.186656  -17.44664      3.218376 
1 1 1 13 25 2  o 34.95280 6.037681  13.00567       2.988880  10.17835       5.977760  15.83298       5.977760  31.17900 9.053396  38.72661 7.990642  -7.547611      12.07536 
1 1 1 13 25 3  o 37.24579 5.101589  14.78284       2.601133  9.144357       5.202266  20.42132       5.202266  29.53305 8.404245  44.95853 5.785628  -15.42548      10.20318 
1 1 1 13 25 4  o 59.89021 3.729129  36.23814       3.150441  39.19472       6.300881  33.28158       6.300881  62.35853 5.052141  57.42189 5.486481  4.936646       7.458257 
1 1 1 13 25 5  o 98.95068 2.251434  98.22913       3.150441  97.09821       6.300881  99.36006       6.300881  98.37922 3.202344  99.52214 3.165568  -1.142921      4.502869 
1 1 1 13 25 6  o 85.05492 3.035640  72.78326       3.651280  71.99161       7.302560  73.57491       7.302560  84.58954 4.316468  85.52029 4.269490  -0.9307556     6.071280 
1 1 1 13 25 7  o 37.75336 5.479406  15.07365       2.875787  19.61351       5.751574  10.53378       5.751574  43.95557 6.542486  31.55115 8.791554  12.40442       10.95881 
1 1 1 13 25 8  o 110.2581 2.478696  122.8834       3.828998  103.6899       7.657995  142.0768       7.657995  101.5543 3.770396  118.9620 3.218673  -17.40775      4.957392 
1 1 1 13 25 9  o 109.1365 2.245607  119.7652       3.457407  110.1200       6.914814  129.4104       6.914814  104.7176 3.301648  113.5554 3.044688  -8.837738      4.491214 
1 1 1 13 25 10 o 102.7805 2.638662  106.3395       3.828998  99.29543       7.657995  113.3836       7.657995  99.35373 3.853904  106.2072 3.605213  -6.853508      5.277324 
1 1 1 13 25 11 o 33.92409 5.552013  9.047421       3.748217  25.94671       7.496434  -7.851868      7.496434  50.33703 7.446242  17.51114 8.237287  32.82589       11.10403 
1 1 1 13 25 12 o 86.52110 4.347383  76.80613       5.250735  62.87957       10.50147  90.73270       10.50147  78.47303 6.691133  94.56918 5.552269  -16.09615      8.694766 
1 1 1 13 25 13 o 90.71429 4.989204  84.39949       6.397818  81.58834       12.79564  87.21066       12.79564  89.16483 7.175271  92.26376 6.934270  -3.098923      9.978408 
1 1 1 13 25 14 o 101.4587 3.780444  104.8370       5.396140  116.9702       10.79228  92.70374       10.79228  107.4381 5.022556  95.47932 5.651632  11.95879       7.560888 
1 1 1 13 25 15 o 31.82989 11.09478  10.08141       8.691985  10.08141       8.691985  ?              ?         31.82989 11.09478  ?        ?         ?              ?        
1 1 1 13 25 16 o 24.27772 10.30806  1.195552       8.724298  1.195552       8.724298  ?              ?         24.27772 10.30806  ?        ?         ?              ?        
1 1 1 13 25 17 o 76.67321 6.405701  60.39152       9.822913  60.39152       9.822913  ?              ?         76.67321 6.405701  ?        ?         ?              ?        
1 1 1 13 25 18 o 115.6310 4.061735  136.8907       6.640160  140.5581       13.28032  133.2233       13.28032  117.2169 5.664850  114.0452 5.822392  3.171677       8.123470 
1 1 1 13 25 19 o 30.81449 11.00348  9.532103       8.595049  9.532103       8.595049  ?              ?         30.81449 11.00348  ?        ?         ?              ?        
1 1 1 13 25 20 o 129.9544 4.989914  176.7801       9.112044  198.8494       18.22409  154.7109       18.22409  138.4455 6.581682  121.4632 7.501896  16.98231       9.979829 
1 1 1 13 25 21 o 35.05149 13.54280  12.05246       13.50651  12.05246       13.50651  ?              ?         35.05149 13.54280  ?        ?         ?              ?        
1 1 1 13 25 22 o 42.14300 14.43952  21.58456       14.66974  21.58456       14.66974  ?              ?         42.14300 14.43952  ?        ?         ?              ?        
1 1 1 13 25 23 o 139.0491 6.181306  201.8221       17.19010  201.8221       17.19010  ?              ?         139.0491 6.181306  ?        ?         ?              ?        
1 1 1 13 25 24 o 65.91940 14.62551  56.25557       18.77340  56.25557       18.77340  ?              ?         65.91940 14.62551  ?        ?         ?              ?        
1 1 1 13 26 0  o 88.91359 4.975052  80.16660       8.788922  80.16660       8.788922  80.16660       8.788922  88.91359 4.975052  88.91359 4.975052  0.000000       0.000000 
1 1 1 13 26 1  o 50.92020 3.941935  26.49601       2.795006  31.76291       5.590013  21.22912       5.590013  56.09191 4.982904  45.74849 6.109506  10.34342       7.883869 
1 1 1 13 26 2  o 96.69121 2.422122  93.91545       3.312002  94.54554       6.624004  93.28537       6.624004  97.01704 3.413835  96.36539 3.436921  0.6516495      4.844244 
1 1 1 13 26 3  o 30.20483 7.026343  9.160512       3.473563  9.241293       6.947125  9.079732       6.947125  30.29984 9.936752  30.10982 9.936749  0.1900234      14.05269 
1 1 1 13 26 4  o 89.52731 2.811692  81.44295       3.505875  65.27068       7.011751  97.61520       7.011751  80.49529 4.355380  98.55935 3.557121  -18.06406      5.623384 
1 1 1 13 26 5  o 159.7238 1.803972  255.9127       4.071339  243.6341       8.142678  268.1914       8.142678  155.8801 2.611840  163.5675 2.489088  -7.687424      3.607945 
1 1 1 13 26 6  o 84.74542 3.057353  72.52477       3.651280  65.56148       7.302560  79.48805       7.302560  80.63707 4.528042  88.85378 4.109313  -8.216705      6.114705 
1 1 1 13 26 7  o 105.3515 2.400981  111.6710       3.570500  103.8191       7.140999  119.5229       7.140999  101.6250 3.513409  109.0780 3.273346  -7.453018      4.801962 
1 1 1 13 26 8  o 35.67233 6.193546  13.71653       3.166597  9.661352       6.333194  17.77172       6.333194  30.43212 9.435207  40.91253 8.026015  -10.48040      12.38709 
1 1 1 13 26 9  o 136.3855 2.252629  188.2510       4.297524  156.4881       8.595049  220.0139       8.595049  124.7410 3.445158  148.0301 2.903143  -23.28905      4.505258 
1 1 1 13 26 10 o 70.73132 3.822666  51.13408       3.780529  42.42594       7.561058  59.84222       7.561058  64.57552 5.854430  76.88711 4.916987  -12.31158      7.645333 
1 1 1 13 26 11 o 69.06023 4.052872  48.51679       3.958246  48.72682       7.916492  48.30676       7.916492  69.21230 5.718993  68.90816 5.744234  0.3041306      8.105744 
1 1 1 13 26 12 o 27.57943 7.945602  2.843475       5.089174  -2.714226      10.17835  8.401175       10.17835  23.79581 10.58346  31.36305 11.85415  -7.567242      15.89120 
1 1 1 13 26 13 o 39.28291 11.18265  17.12547       9.208981  17.12547       9.208981  ?              ?         39.28291 11.18265  ?        ?         ?              ?        
1 1 1 13 26 14 o 38.20490 11.25715  16.12379       9.176668  16.12379       9.176668  ?              ?         38.20490 11.25715  ?        ?         ?              ?        
1 1 1 13 26 15 o 47.85638 10.93613  25.59127       10.24297  25.59127       10.24297  ?              ?         47.85638 10.93613  ?        ?         ?              ?        
1 1 1 13 26 16 f 66.33091 7.039124  45.56022       9.338230  45.56022       9.338230  ?              ?         66.33091 7.039124  ?        ?         ?              ?        
1 1 1 13 26 17 o 145.6303 4.122683  218.3175       8.465800  237.1070       16.93160  199.5279       16.93160  152.0815 5.566623  139.1792 6.082661  12.90224       8.245365 
1 1 1 13 26 18 o 56.14861 8.833567  33.63702       9.919850  33.63702       9.919850  ?              ?         56.14861 8.833567  ?        ?         ?              ?        
1 1 1 13 26 19 o 39.08444 10.86028  17.48091       8.788922  17.48091       8.788922  ?              ?         39.08444 10.86028  ?        ?         ?              ?        
1 1 1 13 26 20 o 54.30319 13.10301  35.64037       14.08813  35.64037       14.08813  ?              ?         54.30319 13.10301  ?        ?         ?              ?        
1 1 1 13 26 21 o 27.84843 12.55335  -2.164918      14.76668  -2.164918      14.76668  ?              ?         27.84843 12.55335  ?        ?         ?              ?        
1 1 1 13 26 22 o 80.78505 9.759454  72.67017       15.76836  72.67017       15.76836  ?              ?         80.78505 9.759454  ?        ?         ?              ?        
1 1 1 13 26 23 o 57.97024 14.88949  44.97860       17.35166  44.97860       17.35166  ?              ?         57.97024 14.88949  ?        ?         ?              ?        
1 1 1 13 27 0  o 105.5554 3.390269  112.0588       7.140999  112.0588       7.140999  112.0588       7.140999  105.5554 3.390269  105.5554 3.390269  0.000000       0.000000 
1 1 1 13 27 1  o 160.0796 1.505864  256.8013       3.408938  254.1356       6.817877  259.4671       6.817877  159.2470 2.140661  160.9122 2.118508  -1.665253      3.011728 
1 1 1 13 27 2  o 98.48981 2.180741  97.43747       3.037348  98.39069       6.074697  96.48428       6.074697  98.97372 3.068843  98.00589 3.099149  0.9678345      4.361481 
1 1 1 13 27 3  o 137.8272 1.884251  190.7875       3.667436  202.5653       7.334872  179.0097       7.334872  142.0999 2.580886  133.5546 2.746022  8.545349       3.768502 
1 1 1 13 27 4  o 91.21259 2.994596  83.94713       3.861310  86.66136       7.722619  81.23291       7.722619  92.70044 4.165363  89.72472 4.303507  2.975716       5.989192 
1 1 1 13 27 5  o 39.42540 5.829375  16.72157       3.683592  1.615611       7.367185  31.82753       7.367185  23.04164 9.610515  55.80915 6.600337  -32.76752      11.65875 
1 1 1 13 27 6  o 28.85399 7.038440  8.013429       3.522031  9.984474       7.044063  6.042384       7.044063  31.03252 9.998802  26.67546 9.908710  4.357059       14.07688 
1 1 1 13 27 7  o 38.72973 6.929000  16.34998       3.812841  14.37893       7.625682  18.32102       7.625682  36.37463 10.11896  41.08483 9.468408  -4.710201      13.85800 
1 1 1 13 27 8  o 56.04051 5.088473  32.55456       3.974402  38.74234       7.948804  26.36677       7.948804  61.56133 6.456005  50.51970 7.867036  11.04163       10.17695 
1 1 1 13 27 9  o 99.55148 2.844553  100.2486       3.990559  90.60345       7.981117  109.8938       7.981117  94.70716 4.213576  104.3958 3.822527  -9.688652      5.689107 
1 1 1 13 27 10 o 44.70755 6.106758  21.45531       3.764373  17.15779       7.528745  25.75283       7.528745  39.54693 9.601452  49.86816 7.548649  -10.32123      12.21352 
1 1 1 13 27 11 o 167.6522 1.901222  283.6851       4.475242  244.6681       8.950483  322.7021       8.950483  156.0159 2.868452  179.2885 2.496112  -23.27258      3.802445 
1 1 1 13 27 12 o 91.76921 5.278465  87.38838       6.834033  94.12548       13.66807  80.65129       13.66807  95.43988 7.160563  88.09853 7.757261  7.341347       10.55693 
1 1 1 13 27 13 o 24.57705 10.49766  1.033991       9.144357  1.033991       9.144357  ?              ?         24.57705 10.49766  ?        ?         ?              ?        
1 1 1 13 27 14 o 38.37569 11.99686  16.51154       10.21066  16.51154       10.21066  ?              ?         38.37569 11.99686  ?        ?         ?              ?        
1 1 1 13 27 15 o 36.04010 11.71819  14.44356       9.661352  14.44356       9.661352  ?              ?         36.04010 11.71819  ?        ?         ?              ?        
1 1 1 13 27 16 o 98.09771 5.369025  98.61687       10.53378  98.61687       10.53378  ?              ?         98.09771 5.369025  ?        ?         ?              ?        
1 1 1 13 27 17 f 49.70195 11.24792  28.40244       10.92153  28.40244       10.92153  ?              ?         49.70195 11.24792  ?        ?         ?              ?        
1 1 1 13 27 18 o 71.53122 8.085820  54.47839       11.56777  54.47839       11.56777  ?              ?         71.53122 8.085820  ?        ?         ?              ?        
1 1 1 13 27 19 o 40.75030 12.81800  19.83970       11.63240  19.83970       11.63240  ?              ?         40.75030 12.81800  ?        ?         ?              ?        
1 1 1 13 27 20 o 55.54959 10.02241  35.22031       10.72766  35.22031       10.72766  ?              ?         55.54959 10.02241  ?        ?         ?              ?        
1 1 1 13 27 21 f 43.87115 15.04587  25.55896       15.92992  25.55896       15.92992  ?              ?         43.87115 15.04587  ?        ?         ?              ?        
1 1 1 13 27 22 o 43.37124 15.09793  25.52665       16.09148  25.52665       16.09148  ?              ?         43.37124 15.09793  ?        ?         ?              ?        
1 1 1 13 28 0  o 59.17979 9.059535  37.44986       10.17835  37.44986       10.17835  37.44986       10.17835  59.17979 9.059535  59.17979 9.059535  0.000000       0.000000 
1 1 1 13 28 1  o 142.8330 2.063543  204.9725       4.168275  205.4087       8.336551  204.5363       8.336551  142.9857 2.915169  142.6803 2.921408  0.3054199      4.127085 
1 1 1 13 28 2  o 72.48987 3.387061  53.52518       3.441251  61.65170       6.882501  45.39866       6.882501  78.09515 4.406485  66.88458 5.145059  11.21056       6.774123 
1 1 1 13 28 3  o 84.38303 3.074095  71.99161       3.667436  73.96265       7.334872  70.02056       7.334872  85.55095 4.286845  83.21512 4.407176  2.335831       6.148190 
1 1 1 13 28 4  o 81.22272 3.423734  66.96706       3.925934  71.44231       7.851868  62.49182       7.851868  83.97764 4.674975  78.46779 5.003243  5.509850       6.847469 
1 1 1 13 28 5  o 38.07865 6.948677  15.94608       3.861310  11.18003       7.722619  20.71213       7.722619  32.50327 10.46899  43.65404 9.139838  -11.15077      13.89735 
1 1 1 13 28 6  o 49.12182 5.693588  25.52665       3.845154  22.55393       7.690307  28.49937       7.690307  45.74052 8.719615  52.50311 7.323668  -6.762592      11.38718 
1 1 1 13 28 7  o 34.51608 7.073189  12.97335       3.667436  14.50818       7.334872  11.43852       7.334872  36.36518 9.844320  32.66697 10.15920  3.698212       14.14638 
1 1 1 13 28 8  f 105.9927 2.931723  113.5774       4.394461  114.3852       8.788922  112.7696       8.788922  106.3738 4.131150  105.6117 4.160962  0.7621307      5.863446 
1 1 1 13 28 9  o 31.48581 7.344073  9.758288       4.039027  4.232900       8.078053  15.28368       8.078053  25.81052 10.33194  37.16109 10.43995  -11.35057      14.68815 
1 1 1 13 28 10 o 172.0977 2.345107  298.6133       5.703105  285.0583       11.40621  312.1683       11.40621  168.1595 3.391486  176.0358 3.239741  -7.876312      4.690213 
1 1 1 13 28 11 o 37.36460 11.43132  15.57449       9.338230  15.57449       9.338230  ?              ?         37.36460 11.43132  ?        ?         ?              ?        
1 1 1 13 28 12 o 131.9081 3.569383  177.6202       6.656316  172.4180       13.31263  182.8225       13.31263  129.9362 5.122759  133.8800 4.971852  -3.943863      7.138765 
1 1 1 13 28 13 o 39.50723 11.57273  17.86865       9.725976  17.86865       9.725976  ?              ?         39.50723 11.57273  ?        ?         ?              ?        
1 1 1 13 28 14 f 44.50566 10.71312  22.55393       9.435166  22.55393       9.435166  ?              ?         44.50566 10.71312  ?        ?         ?              ?        
1 1 1 13 28 15 o 32.75028 12.03141  10.92153       10.33991  10.92153       10.33991  ?              ?         32.75028 12.03141  ?        ?         ?              ?        
1 1 1 13 28 16 o 142.8074 3.617715  209.3347       7.302560  201.7575       14.60512  216.9119       14.60512  140.1544 5.210367  145.4603 5.020310  -5.305908      7.235430 
1 1 1 13 28 17 o 22.50879 10.38266  -5.913135      10.92153  -5.913135      10.92153  ?              ?         22.50879 10.38266  ?        ?         ?              ?        
1 1 1 13 28 18 o 96.35353 5.885403  96.61352       11.34159  96.61352       11.34159  ?              ?         96.35353 5.885403  ?        ?         ?              ?        
1 1 1 13 28 19 o 93.92591 5.641897  91.70206       10.59841  91.70206       10.59841  ?              ?         93.92591 5.641897  ?        ?         ?              ?        
1 1 1 13 28 20 o 34.93564 12.75233  14.28200       11.60008  14.28200       11.60008  ?              ?         34.93564 12.75233  ?        ?         ?              ?        
1 1 1 13 29 0  o 153.5882 4.225233  237.8179       12.95720  237.8179       12.95720  237.8179       12.95720  153.5882 4.225233  153.5882 4.225233  0.000000       0.000000 
1 1 1 13 29 1  o 93.45354 3.152921  88.90707       4.135963  76.57994       8.271927  101.2342       8.271927  86.85823 4.761740  100.0489 4.133944  -13.19063      6.305843 
1 1 1 13 29 2  o 95.71652 3.079419  92.78452       4.168275  91.92825       8.336551  93.64079       8.336551  95.26923 4.375259  96.16382 4.334557  -0.8945923     6.158838 
1 1 1 13 29 3  o 40.67657 6.832250  18.28871       3.893622  15.15443       7.787243  21.42300       7.787243  37.01453 10.19853  44.33862 9.094419  -7.324093      13.66450 
1 1 1 13 29 4  o 47.26082 6.438480  25.12275       4.168275  37.51448       8.336551  12.73101       8.336551  60.25884 6.917285  34.26279 10.86127  25.99605       12.87696 
1 1 1 13 29 5  o 27.14421 10.62459  5.525389       8.368864  5.525389       8.368864  ?              ?         27.14421 10.62459  ?        ?         ?              ?        
1 1 1 13 29 6  o 90.65965 3.290639  83.49476       4.216744  80.39278       8.433488  86.59673       8.433488  88.94887 4.740638  92.37043 4.565037  -3.421562      6.581277 
1 1 1 13 29 7  o 135.2361 2.526150  184.6482       4.830676  188.1217       9.661352  181.1746       9.661352  136.5203 3.538430  133.9518 3.606279  2.568527       5.052300 
1 1 1 13 29 8  o 65.80181 5.035972  45.31789       4.636803  52.60429       9.273605  38.03148       9.273605  71.33844 6.499726  60.26518 7.694000  11.07326       10.07194 
1 1 1 13 29 9  o 20.37173 9.278463  -4.103651      8.368864  -4.103651      8.368864  ?              ?         20.37173 9.278463  ?        ?         ?              ?        
1 1 1 13 29 10 o 36.46263 11.10140  14.99287       8.821234  14.99287       8.821234  ?              ?         36.46263 11.10140  ?        ?         ?              ?        
1 1 1 13 29 11 o 73.70016 7.913624  57.28956       11.66471  57.28956       11.66471  ?              ?         73.70016 7.913624  ?        ?         ?              ?        
1 1 1 13 29 12 o 72.69981 7.133595  55.31851       10.37222  55.31851       10.37222  ?              ?         72.69981 7.133595  ?        ?         ?              ?        
1 1 1 13 29 13 o 44.61152 12.03505  23.52329       10.98615  23.52329       10.98615  ?              ?         44.61152 12.03505  ?        ?         ?              ?        
1 1 1 13 29 14 o 48.03353 12.42263  27.59463       12.02014  27.59463       12.02014  ?              ?         48.03353 12.42263  ?        ?         ?              ?        
1 1 1 13 29 15 o 51.50489 11.60248  31.21360       11.66471  31.21360       11.66471  ?              ?         51.50489 11.60248  ?        ?         ?              ?        
1 1 1 13 29 16 o 45.79562 13.75476  26.62527       13.60344  26.62527       13.60344  ?              ?         45.79562 13.75476  ?        ?         ?              ?        
1 1 1 13 29 17 o 91.52790 7.095929  89.08477       12.98951  89.08477       12.98951  ?              ?         91.52790 7.095929  ?        ?         ?              ?        
1 1 1 13 29 18 o 25.85078 11.78130  -3.005036      13.53882  -3.005036      13.53882  ?              ?         25.85078 11.78130  ?        ?         ?              ?        
1 1 1 13 29 19 o 37.52808 13.72461  18.45027       13.44188  18.45027       13.44188  ?              ?         37.52808 13.72461  ?        ?         ?              ?        
1 1 1 13 29 20 o 56.82904 11.76881  39.93790       12.92488  39.93790       12.92488  ?              ?         56.82904 11.76881  ?        ?         ?              ?        
1 1 1 13 30 0  o 36.81141 16.28767  21.16450       12.53714  21.16450       12.53714  21.16450       12.53714  36.81141 16.28767  36.81141 16.28767  0.000000       0.000000 
1 1 1 13 30 1  o 78.55312 3.616269  63.15422       4.006714  68.34033       8.013429  57.96811       8.013429  81.85414 4.894944  75.25210 5.324389  6.602043       7.232537 
1 1 1 13 30 2  o 104.5732 2.971507  110.9763       4.394461  111.6710       8.788922  110.2816       8.788922  104.9054 4.188977  104.2410 4.215673  0.6643219      5.943015 
1 1 1 13 30 3  o 108.6296 2.745999  119.8298       4.200588  132.4155       8.401175  107.2442       8.401175  114.4225 3.671120  102.8367 4.084716  11.58579       5.491997 
1 1 1 13 30 4  o 77.61452 3.325599  61.70017       3.618968  52.57197       7.237936  70.82837       7.237936  71.73404 5.044980  83.49499 4.334354  -11.76095      6.651199 
1 1 1 13 30 5  f 53.31600 5.305880  29.90496       3.974402  26.14058       7.948804  33.66933       7.948804  49.78576 7.983011  56.84625 6.991494  -7.060497      10.61176 
1 1 1 13 30 6  o 85.35205 3.480657  74.91587       4.152120  62.00713       8.304239  87.82459       8.304239  77.79000 5.337601  92.91411 4.468772  -15.12411      6.961315 
1 1 1 13 30 7  o 100.0634 3.475492  102.3489       4.911457  96.29040       9.822913  108.4075       9.822913  97.03606 5.061475  103.0908 4.764206  -6.054695      6.950985 
1 1 1 13 30 8  o 45.62954 10.72127  23.78179       9.629039  23.78179       9.629039  ?              ?         45.62954 10.72127  ?        ?         ?              ?        
1 1 1 13 30 9  o 81.84065 4.802745  69.93979       5.557701  68.46958       11.11540  71.41000       11.11540  80.94244 6.866238  82.73887 6.717158  -1.796425      9.605490 
1 1 1 13 30 10 f 66.40642 8.101602  46.98196       10.75997  46.98196       10.75997  ?              ?         66.40642 8.101602  ?        ?         ?              ?        
1 1 1 13 30 11 o 46.68737 11.84572  25.75283       11.08309  25.75283       11.08309  ?              ?         46.68737 11.84572  ?        ?         ?              ?        
1 1 1 13 30 12 o 76.03444 8.584356  62.29795       13.05413  62.29795       13.05413  ?              ?         76.03444 8.584356  ?        ?         ?              ?        
1 1 1 13 30 13 o 82.44077 7.525336  72.47630       12.40789  72.47630       12.40789  ?              ?         82.44077 7.525336  ?        ?         ?              ?        
1 1 1 13 30 14 o 62.12949 9.153382  42.49056       11.37390  42.49056       11.37390  ?              ?         62.12949 9.153382  ?        ?         ?              ?        
1 1 1 13 30 15 o 49.35012 11.82449  29.75955       11.53546  29.75955       11.53546  ?              ?         49.35012 11.82449  ?        ?         ?              ?        
1 1 1 13 30 16 o 36.10109 12.80994  15.76836       11.63240  15.76836       11.63240  ?              ?         36.10109 12.80994  ?        ?         ?              ?        
1 1 1 13 30 17 f 77.55727 8.269985  66.91860       12.82795  66.91860       12.82795  ?              ?         77.55727 8.269985  ?        ?         ?              ?        
1 1 1 13 30 18 o 36.69864 13.67670  16.99622       13.44188  16.99622       13.44188  ?              ?         36.69864 13.67670  ?        ?         ?              ?        
1 1 1 13 31 0  o 81.46960 8.410402  70.63451       13.44188  70.63451       13.44188  70.63451       13.44188  81.46960 8.410402  81.46960 8.410402  0.000000       0.000000 
1 1 1 13 31 1  o 30.30370 11.37836  8.788922       9.338230  8.788922       9.338230  ?              ?         30.30370 11.37836  ?        ?         ?              ?        
1 1 1 13 31 2  o 23.79720 10.25150  0.9047420      8.853546  0.9047420      8.853546  ?              ?         23.79720 10.25150  ?        ?         ?              ?        
1 1 1 13 31 3  o 58.92924 5.111638  36.85208       4.184432  29.27486       8.368864  44.42929       8.368864  52.50017 7.970320  65.35832 6.402293  -12.85815      10.22328 
1 1 1 13 31 4  f 54.56482 7.727953  31.53672       8.433488  31.53672       8.433488  ?              ?         54.56482 7.727953  ?        ?         ?              ?        
1 1 1 13 31 5  o 79.81270 4.283485  66.20773       4.814519  59.45447       9.629039  72.96098       9.629039  75.58201 6.369928  84.04339 5.728612  -8.461380      8.566971 
1 1 1 13 31 6  o 43.50824 10.53228  21.77843       9.079732  21.77843       9.079732  ?              ?         43.50824 10.53228  ?        ?         ?              ?        
1 1 1 13 31 7  o 59.63057 7.477851  37.57911       8.918171  37.57911       8.918171  ?              ?         59.63057 7.477851  ?        ?         ?              ?        
1 1 1 13 31 8  o 49.94735 9.593289  28.04700       9.241293  28.04700       9.241293  ?              ?         49.94735 9.593289  ?        ?         ?              ?        
1 1 1 13 31 9  o 33.37612 12.53810  11.79396       11.34159  11.79396       11.34159  ?              ?         33.37612 12.53810  ?        ?         ?              ?        
1 1 1 13 31 10 o 55.77826 11.22731  36.57743       12.08477  36.57743       12.08477  ?              ?         55.77826 11.22731  ?        ?         ?              ?        
1 1 1 13 31 11 o 49.08177 11.99984  29.24255       11.69702  29.24255       11.69702  ?              ?         49.08177 11.99984  ?        ?         ?              ?        
1 1 1 13 31 12 o 47.75399 11.82147  27.91775       11.24465  27.91775       11.24465  ?              ?         47.75399 11.82147  ?        ?         ?              ?        
1 1 1 13 31 13 o 27.01447 11.91231  1.389425       12.53714  1.389425       12.53714  ?              ?         27.01447 11.91231  ?        ?         ?              ?        
1 1 1 13 31 14 o 33.02959 12.80015  12.44020       12.08477  12.44020       12.08477  ?              ?         33.02959 12.80015  ?        ?         ?              ?        
1 1 1 13 31 15 o 40.06580 13.40026  21.51993       12.63408  21.51993       12.63408  ?              ?         40.06580 13.40026  ?        ?         ?              ?        
1 1 1 13 32 0  o 47.20812 16.31983  31.82753       13.86194  31.82753       13.86194  31.82753       13.86194  47.20812 16.31983  47.20812 16.31983  0.000000       0.000000 
1 1 1 13 32 1  o 43.79486 10.79090  22.52161       9.402855  22.52161       9.402855  ?              ?         43.79486 10.79090  ?        ?         ?              ?        
1 1 1 13 32 2  o 51.58013 9.660035  30.17961       9.596727  30.17961       9.596727  ?              ?         51.58013 9.660035  ?        ?         ?              ?        
1 1 1 13 32 3  o 34.24693 11.73772  13.44188       9.693664  13.44188       9.693664  ?              ?         34.24693 11.73772  ?        ?         ?              ?        
1 1 1 13 32 4  o 104.2070 3.246618  111.3479       4.782208  115.2900       9.564416  107.4058       9.564416  106.0985 4.507329  102.3155 4.673980  3.782944       6.493236 
1 1 1 13 32 5  o 52.39393 9.339643  30.95510       9.435166  30.95510       9.435166  ?              ?         52.39393 9.339643  ?        ?         ?              ?        
1 1 1 13 32 6  o 103.0697 3.375810  109.7323       4.879144  93.77004       9.758288  125.6945       9.758288  95.32631 5.118361  110.8131 4.403038  -15.48684      6.751619 
1 1 1 13 32 7  o 42.79168 11.49518  22.16618       10.04910  22.16618       10.04910  ?              ?         42.79168 11.49518  ?        ?         ?              ?        
1 1 1 13 32 8  o 69.43994 6.514565  50.95636       9.047421  50.95636       9.047421  ?              ?         69.43994 6.514565  ?        ?         ?              ?        
1 1 1 13 32 9  f 20.80741 9.917329  -10.43684      11.30927  -10.43684      11.30927  ?              ?         20.80741 9.917329  ?        ?         ?              ?        
1 1 1 13 32 10 o 25.35689 11.49109  -1.744860      12.53714  -1.744860      12.53714  ?              ?         25.35689 11.49109  ?        ?         ?              ?        
1 1 1 13 32 11 o 22.02975 10.59233  -12.92488      13.63575  -12.92488      13.63575  ?              ?         22.02975 10.59233  ?        ?         ?              ?        
1 1 1 13 32 12 o 50.10469 12.68577  32.60302       12.73101  32.60302       12.73101  ?              ?         50.10469 12.68577  ?        ?         ?              ?        
1 1 1 13 33 0  o 55.79411 14.18836  39.71171       13.66807  39.71171       13.66807  39.71171       13.66807  55.79411 14.18836  55.79411 14.18836  0.000000       0.000000 
1 1 1 13 33 1  o 41.01028 11.11026  20.32438       9.338230  20.32438       9.338230  ?              ?         41.01028 11.11026  ?        ?         ?              ?        
1 1 1 13 33 2  o 71.97219 6.554731  54.83383       9.435166  54.83383       9.435166  ?              ?         71.97219 6.554731  ?        ?         ?              ?        
1 1 1 13 33 3  o 68.27909 7.926726  50.69786       10.82459  50.69786       10.82459  ?              ?         68.27909 7.926726  ?        ?         ?              ?        
1 1 1 13 33 4  o 60.07541 9.358780  40.68108       11.24465  40.68108       11.24465  ?              ?         60.07541 9.358780  ?        ?         ?              ?        
1 1 1 13 33 5  f 39.52854 11.81186  19.67814       10.04910  19.67814       10.04910  ?              ?         39.52854 11.81186  ?        ?         ?              ?        
1 1 1 13 33 6  o 56.01202 8.537824  35.12337       9.564416  35.12337       9.564416  ?              ?         56.01202 8.537824  ?        ?         ?              ?        
1 1 1 13 33 7  f 96.93418 3.719365  98.34222       5.089174  91.70206       10.17835  104.9824       10.17835  93.50909 5.442437  100.3593 5.070956  -6.850174      7.438731 
1 1 1 13 33 8  o 32.25804 13.17351  10.66303       13.47419  10.66303       13.47419  ?              ?         32.25804 13.17351  ?        ?         ?              ?        
1 1 1 14 0  0  o 720.5953 10.00162  5198.874       144.0802  5198.874       144.0802  5198.874       144.0802  720.5953 10.00162  720.5953 10.00162  0.000000       0.000000 
1 1 1 14 0  1  o 323.5024 3.526791  1047.077       22.81242  1047.077       22.81242  1047.077       22.81242  323.5024 3.526791  323.5024 3.526791  0.000000       0.000000 
1 1 1 14 0  2  f 579.4417 5.890086  3360.083       68.24340  3360.083       68.24340  3360.083       68.24340  579.4417 5.890086  579.4417 5.890086  0.000000       0.000000 
1 1 1 14 0  3  o 156.1272 2.453843  243.9572       7.657995  243.9572       7.657995  243.9572       7.657995  156.1272 2.453843  156.1272 2.453843  0.000000       0.000000 
1 1 1 14 0  4  o 428.9682 4.516883  1841.279       38.74234  1841.279       38.74234  1841.279       38.74234  428.9682 4.516883  428.9682 4.516883  0.000000       0.000000 
1 1 1 14 0  5  o 365.7583 3.843877  1338.533       28.11163  1338.533       28.11163  1338.533       28.11163  365.7583 3.843877  365.7583 3.843877  0.000000       0.000000 
1 1 1 14 0  6  o 150.2537 2.420729  225.9593       7.270248  225.9593       7.270248  225.9593       7.270248  150.2537 2.420729  150.2537 2.420729  0.000000       0.000000 
1 1 1 14 0  7  o 290.8326 3.278457  846.3215       19.06421  846.3215       19.06421  846.3215       19.06421  290.8326 3.278457  290.8326 3.278457  0.000000       0.000000 
1 1 1 14 0  8  o 265.6161 3.066499  705.9249       16.28536  705.9249       16.28536  705.9249       16.28536  265.6161 3.066499  265.6161 3.066499  0.000000       0.000000 
1 1 1 14 0  9  o 53.43056 3.787766  28.98405       4.006714  28.98405       4.006714  28.98405       4.006714  53.43056 3.787766  53.43056 3.787766  0.000000       0.000000 
1 1 1 14 0  10 o 175.4684 2.892886  308.1939       10.14603  308.1939       10.14603  308.1939       10.14603  175.4684 2.892886  175.4684 2.892886  0.000000       0.000000 
1 1 1 14 0  11 o 91.08879 2.879667  83.23626       5.234579  83.23626       5.234579  83.23626       5.234579  91.08879 2.879667  91.08879 2.879667  0.000000       0.000000 
1 1 1 14 0  12 o 349.1626 4.170352  1220.271       29.11330  1220.271       29.11330  1220.271       29.11330  349.1626 4.170352  349.1626 4.170352  0.000000       0.000000 
1 1 1 14 0  13 o 61.98499 3.942460  38.90390       4.846832  38.90390       4.846832  38.90390       4.846832  61.98499 3.942460  61.98499 3.942460  0.000000       0.000000 
1 1 1 14 0  14 o 63.82249 4.240308  41.29501       5.363828  41.29501       5.363828  41.29501       5.363828  63.82249 4.240308  63.82249 4.240308  0.000000       0.000000 
1 1 1 14 0  15 o 247.8913 3.775545  615.2892       18.70877  615.2892       18.70877  615.2892       18.70877  247.8913 3.775545  247.8913 3.775545  0.000000       0.000000 
1 1 1 14 0  16 o 116.6341 2.815589  136.3252       6.559380  136.3252       6.559380  136.3252       6.559380  116.6341 2.815589  116.6341 2.815589  0.000000       0.000000 
1 1 1 14 0  17 o 335.5916 4.286221  1127.826       28.75787  1127.826       28.75787  1127.826       28.75787  335.5916 4.286221  335.5916 4.286221  0.000000       0.000000 
1 1 1 14 0  18 o 140.7176 2.896004  198.3647       8.142678  198.3647       8.142678  198.3647       8.142678  140.7176 2.896004  140.7176 2.896004  0.000000       0.000000 
1 1 1 14 0  19 o 47.89564 5.880567  24.00798       5.493076  24.00798       5.493076  24.00798       5.493076  47.89564 5.880567  47.89564 5.880567  0.000000       0.000000 
1 1 1 14 0  20 o 285.5306 3.792544  816.5620       21.64918  816.5620       21.64918  816.5620       21.64918  285.5306 3.792544  285.5306 3.792544  0.000000       0.000000 
1 1 1 14 0  21 o 42.41682 8.701677  20.16282       6.527067  20.16282       6.527067  20.16282       6.527067  42.41682 8.701677  42.41682 8.701677  0.000000       0.000000 
1 1 1 14 0  22 o 277.5119 3.913974  771.4542       21.71381  771.4542       21.71381  771.4542       21.71381  277.5119 3.913974  277.5119 3.913974  0.000000       0.000000 
1 1 1 14 0  23 o 52.36449 7.525059  28.53168       7.625682  28.53168       7.625682  28.53168       7.625682  52.36449 7.525059  52.36449 7.525059  0.000000       0.000000 
1 1 1 14 0  24 o 82.21912 5.251258  68.59883       8.562737  68.59883       8.562737  68.59883       8.562737  82.21912 5.251258  82.21912 5.251258  0.000000       0.000000 
1 1 1 14 0  25 o 9.838966 7.254076  -19.06421      8.401175  -19.06421      8.401175  -19.06421      8.401175  9.838966 7.254076  9.838966 7.254076  0.000000       0.000000 
1 1 1 14 0  26 o 26.78531 13.76956  10.79228       9.305918  10.79228       9.305918  10.79228       9.305918  26.78531 13.76956  26.78531 13.76956  0.000000       0.000000 
1 1 1 14 0  27 o 15.60303 10.83718  -7.593370      11.08309  -7.593370      11.08309  -7.593370      11.08309  15.60303 10.83718  15.60303 10.83718  0.000000       0.000000 
1 1 1 14 0  28 o 103.2093 6.166316  108.2459       12.63408  108.2459       12.63408  108.2459       12.63408  103.2093 6.166316  103.2093 6.166316  0.000000       0.000000 
1 1 1 14 0  29 o 118.2786 6.432626  142.1414       15.12212  142.1414       15.12212  142.1414       15.12212  118.2786 6.432626  118.2786 6.432626  0.000000       0.000000 
1 1 1 14 0  30 o 87.17820 8.235029  79.03568       14.12044  79.03568       14.12044  79.03568       14.12044  87.17820 8.235029  87.17820 8.235029  0.000000       0.000000 
1 1 1 14 0  31 o 27.43227 16.15809  10.27528       14.79899  10.27528       14.79899  10.27528       14.79899  27.43227 16.15809  27.43227 16.15809  0.000000       0.000000 
1 1 1 14 0  32 o 26.28873 16.31936  7.431809       16.70542  7.431809       16.70542  7.431809       16.70542  26.28873 16.31936  26.28873 16.31936  0.000000       0.000000 
1 1 1 14 0  33 o 152.3750 7.029961  237.5271       21.32606  237.5271       21.32606  237.5271       21.32606  152.3750 7.029961  152.3750 7.029961  0.000000       0.000000 
1 1 1 14 0  34 o 59.52385 21.45157  52.57197       23.32942  52.57197       23.32942  52.57197       23.32942  59.52385 21.45157  59.52385 21.45157  0.000000       0.000000 
1 1 1 14 0  35 o 106.3467 13.84925  128.1826       28.66093  128.1826       28.66093  128.1826       28.66093  106.3467 13.84925  106.3467 13.84925  0.000000       0.000000 
1 1 1 14 1  0  o 650.7901 6.538000  4238.878       85.07806  4238.878       85.07806  4238.878       85.07806  650.7901 6.538000  650.7901 6.538000  0.000000       0.000000 
1 1 1 14 1  1  o 286.3155 1.627973  819.8901       6.591691  826.3526       13.18338  813.4276       13.18338  287.4440 2.293209  285.1869 2.311358  2.257111       3.255946 
1 1 1 14 1  2  o 378.8285 2.023771  1435.551       10.84075  1463.065       21.68149  1408.037       21.68149  382.4600 2.834479  375.1971 2.889348  7.262909       4.047543 
1 1 1 14 1  3  o 610.0280 3.062257  3723.530       26.41524  3789.964       52.83047  3657.096       52.83047  615.4731 4.291859  604.5828 4.369167  10.89026       6.124514 
1 1 1 14 1  4  o 105.2553 1.226775  110.8147       1.825640  107.9551       3.651280  113.6744       3.651280  103.8969 1.757166  106.6137 1.712388  -2.716858      2.453549 
1 1 1 14 1  5  o 454.6346 2.377314  2067.756       15.28368  2098.582       30.56735  2036.930       30.56735  458.0248 3.336867  451.2444 3.387006  6.780365       4.754628 
1 1 1 14 1  6  o 54.22089 1.933002  29.56567       1.470206  33.89552       2.940411  25.23584       2.940411  58.21367 2.525534  50.22812 2.927058  7.985554       3.866004 
1 1 1 14 1  7  o 376.2278 2.023571  1416.486       10.75997  1474.471       21.51993  1358.502       21.51993  383.9338 2.802558  368.5219 2.919764  15.41199       4.047141 
1 1 1 14 1  8  o 225.0085 1.368666  507.0756       4.345993  545.1717       8.691985  468.9795       8.691985  233.4740 1.861446  216.5430 2.006988  16.93097       2.737331 
1 1 1 14 1  9  o 123.1374 1.237414  151.9320       2.148762  165.1154       4.297524  138.7486       4.297524  128.4905 1.672312  117.7843 1.824320  10.70624       2.474827 
1 1 1 14 1  10 o 316.2326 1.908030  1000.532       8.530425  971.5959       17.06085  1029.467       17.06085  311.6576 2.737114  320.8077 2.659046  -9.150085      3.816061 
1 1 1 14 1  11 o 149.2310 1.337035  223.2935       2.811163  201.0143       5.622325  245.5728       5.622325  141.7663 1.982956  156.6957 1.794027  -14.92938      2.674069 
1 1 1 14 1  12 o 310.0339 1.850110  961.7083       8.110365  983.1960       16.22073  940.2208       16.22073  313.4993 2.587044  306.5686 2.645531  6.930756       3.700220 
1 1 1 14 1  13 o 279.3668 1.778937  780.7922       7.027907  771.2280       14.05581  790.3567       14.05581  277.6550 2.531165  281.0786 2.500335  -3.423615      3.557874 
1 1 1 14 1  14 o 42.33428 2.707980  17.98174       1.615611  19.71045       3.231221  16.25304       3.231221  44.37601 3.640730  40.29255 4.009701  4.083458       5.415959 
1 1 1 14 1  15 o 450.3149 3.060009  2031.210       19.48426  1989.172       38.96853  2073.248       38.96853  445.6473 4.372127  454.9826 4.282420  -9.335266      6.120018 
1 1 1 14 1  16 o 63.94560 2.026008  41.02036       1.825640  37.02979       3.651280  45.01091       3.651280  60.82533 3.001448  67.06588 2.722159  -6.240555      4.052017 
1 1 1 14 1  17 o 158.6326 1.397118  251.7445       3.134285  250.8720       6.268569  252.6169       6.268569  158.3576 1.979245  158.9075 1.972395  -0.5499573     2.794236 
1 1 1 14 1  18 f 132.3251 1.493828  175.2130       2.795006  171.4486       5.590013  178.9774       5.590013  130.9028 2.135178  133.7475 2.089763  -2.844788      2.987656 
1 1 1 14 1  19 o 225.5838 1.681642  509.2890       5.363828  520.6790       10.72766  497.8989       10.72766  228.1084 2.351438  223.0592 2.404665  5.049149       3.363284 
1 1 1 14 1  20 o 162.5804 1.606968  265.0571       3.683592  288.8389       7.367185  241.2753       7.367185  169.8942 2.168168  155.2665 2.372432  14.62772       3.213936 
1 1 1 14 1  21 o 230.6097 1.748864  532.3438       5.703105  524.2980       11.40621  540.3894       11.40621  228.8653 2.491905  232.3542 2.454488  -3.488907      3.497728 
1 1 1 14 1  22 o 145.3852 1.712001  212.1135       3.505875  233.9727       7.011751  190.2543       7.011751  152.9028 2.292878  137.8675 2.542932  15.03539       3.424002 
1 1 1 14 1  23 o 199.0958 1.641176  396.7778       4.620646  391.4625       9.241293  402.0932       9.241293  197.7609 2.336482  200.4306 2.305359  -2.669754      3.282351 
1 1 1 14 1  24 o 54.93787 3.451713  30.43811       2.665757  26.62527       5.331515  34.25095       5.331515  51.46773 5.179474  58.40801 4.564027  -6.940285      6.903427 
1 1 1 14 1  25 f 175.9783 1.990765  310.6335       4.943769  334.1083       9.887537  287.1587       9.887537  182.6481 2.706718  169.3085 2.919977  13.33961       3.981530 
1 1 1 14 1  26 o 73.29768 3.836580  55.54470       3.812841  37.57911       7.625682  73.51028       7.625682  61.04246 6.246212  85.55291 4.456706  -24.51045      7.673161 
1 1 1 14 1  27 o 37.60188 6.669158  14.99287       3.748217  7.851868       7.496434  22.13387       7.496434  29.28501 10.29434  45.91875 8.481586  -16.63373      13.33832 
1 1 1 14 1  28 o 123.4609 2.441103  153.2730       4.249056  167.0864       8.498112  139.4595       8.498112  129.0551 3.292435  117.8666 3.604970  11.18855       4.882206 
1 1 1 14 1  29 o 110.9995 3.030224  124.1274       4.749896  131.7692       9.499791  116.4855       9.499791  114.4418 4.150491  107.5572 4.416157  6.884560       6.060447 
1 1 1 14 1  30 o 28.38771 7.127611  1.130928       4.669115  16.25304       9.338230  -13.99119      9.338230  38.84841 11.32688  17.92701 8.655236  20.92140       14.25522 
1 1 1 14 1  31 o 92.66766 4.160740  87.95386       5.396140  102.2682       10.79228  73.63953       10.79228  100.3911 5.375117  84.94419 6.352571  15.44693       8.321481 
1 1 1 14 1  32 o 180.1373 2.738443  327.8559       6.963282  350.7168       13.92656  304.9950       13.92656  186.4827 3.734009  173.7919 4.006677  12.69081       5.476886 
1 1 1 14 1  33 o 164.1561 3.152795  273.5229       7.302560  252.4877       14.60512  294.5581       14.60512  157.7491 4.629226  170.5632 4.281439  -12.81418      6.305590 
1 1 1 14 1  34 o 128.1445 4.325435  169.7522       7.803400  187.7663       15.60680  151.7382       15.60680  135.1733 5.772885  121.1157 6.442930  14.05762       8.650869 
1 1 1 14 1  35 o 26.70300 12.54596  -12.24633      17.28703  -12.24633      17.28703  ?              ?         26.70300 12.54596  ?        ?         ?              ?        
1 1 1 14 1  36 f 29.35888 13.75563  -10.33991      20.29207  -10.33991      20.29207  ?              ?         29.35888 13.75563  ?        ?         ?              ?        
1 1 1 14 2  0  o 205.0979 2.639865  420.8989       10.82459  420.8989       10.82459  420.8989       10.82459  205.0979 2.639865  205.0979 2.639865  0.000000       0.000000 
1 1 1 14 2  1  o 433.5396 2.252989  1880.070       13.81347  1881.185       27.62694  1878.955       27.62694  433.6682 3.185263  433.4110 3.187153  0.2571106      4.505979 
1 1 1 14 2  2  o 345.9258 1.880139  1197.313       9.192825  1151.478       18.38565  1243.148       18.38565  339.3008 2.709344  352.5507 2.607518  -13.24991      3.760279 
1 1 1 14 2  3  o 170.8501 1.203909  293.0556       2.891943  329.4553       5.783886  256.6559       5.783886  181.5026 1.593334  160.1976 1.805235  21.30505       2.407818 
1 1 1 14 2  4  o 268.6705 1.531309  722.1133       5.816198  744.6349       11.63240  699.5918       11.63240  272.8618 2.131555  264.4792 2.199114  8.382568       3.062618 
1 1 1 14 2  5  o 253.1805 1.501621  642.1083       5.363828  591.1197       10.72766  693.0970       10.72766  243.1108 2.206330  263.2501 2.037541  -20.13925      3.003242 
1 1 1 14 2  6  o 228.4966 1.395383  522.2946       4.507554  537.9984       9.015107  506.5909       9.015107  231.9329 1.943473  225.0603 2.002821  6.872635       2.790767 
1 1 1 14 2  7  o 282.8277 1.607909  800.1635       6.430130  817.7252       12.86026  782.6019       12.86026  285.9323 2.248829  279.7230 2.298749  6.209320       3.215817 
1 1 1 14 2  8  o 295.8170 1.680464  875.4510       7.027907  849.6820       14.05581  901.2200       14.05581  291.4614 2.411265  300.1725 2.341289  -8.711121      3.360928 
1 1 1 14 2  9  f 180.1838 1.224895  324.9154       3.118129  308.1292       6.236257  341.7017       6.236257  175.5257 1.776451  184.8419 1.686917  -9.316162      2.449789 
1 1 1 14 2  10 o 292.6714 1.787751  856.7906       7.399497  856.2737       14.79899  857.3076       14.79899  292.5830 2.529025  292.7597 2.527498  -0.1766357     3.575502 
1 1 1 14 2  11 o 256.0527 1.682078  655.8248       6.090852  661.5280       12.18170  650.1217       12.18170  257.1663 2.368449  254.9390 2.389141  2.227325       3.364156 
1 1 1 14 2  12 o 393.8002 2.286286  1551.875       12.73101  1522.455       25.46202  1581.295       25.46202  390.0648 3.263820  397.5356 3.202483  -7.470856      4.572573 
1 1 1 14 2  13 o 276.8337 1.725024  766.6719       6.753253  759.0785       13.50651  774.2653       13.50651  275.4622 2.451607  278.2051 2.427436  -2.742920      3.450047 
1 1 1 14 2  14 o 186.8235 1.493028  349.2950       3.942090  363.9648       7.884180  334.6253       7.884180  190.7496 2.066631  182.8974 2.155356  7.852188       2.986055 
1 1 1 14 2  15 f 98.89588 1.572101  97.88985       2.197231  93.70541       4.394461  102.0743       4.394461  96.78031 2.270328  101.0115 2.175229  -4.231140      3.144203 
1 1 1 14 2  16 o 117.4597 1.342251  138.0216       2.229543  139.6211       4.459085  136.4222       4.459085  118.1405 1.887195  116.7788 1.909201  1.361702       2.684503 
1 1 1 14 2  17 o 116.6919 1.478486  136.2444       2.439572  133.6433       4.879144  138.8456       4.879144  115.5774 2.110770  117.8064 2.070831  -2.229057      2.956973 
1 1 1 14 2  18 o 61.43059 2.283948  37.95070       1.971045  32.92615       3.942090  42.97524       3.942090  57.34098 3.437411  65.52020 3.008301  -8.179226      4.567896 
1 1 1 14 2  19 o 73.85538 2.011891  54.89845       2.084138  62.97650       4.168275  46.82039       4.168275  79.32422 2.627366  68.38655 3.047584  10.93767       4.023782 
1 1 1 14 2  20 o 195.4785 1.618842  382.4151       4.475242  383.6752       8.950483  381.1549       8.950483  195.8008 2.285609  195.1561 2.293159  0.6446533      3.237683 
1 1 1 14 2  21 o 166.6898 1.628027  279.2906       3.812841  242.6324       7.625682  315.9489       7.625682  155.6939 2.448934  177.6858 2.145834  -21.99185      3.256053 
1 1 1 14 2  22 o 52.94504 3.139891  28.43475       2.310323  34.47713       4.620646  22.39237       4.620646  58.65131 3.939082  47.23876 4.890737  11.41255       6.279783 
1 1 1 14 2  23 o 19.92734 5.717853  1.631767       2.520353  1.744860       5.040706  1.518674       5.040706  20.04354 8.104044  19.81115 8.068447  0.2323914      11.43571 
1 1 1 14 2  24 o 105.8457 2.231881  113.2543       3.295846  134.5481       6.591691  91.96056       6.591691  115.9046 2.843586  95.78685 3.440813  20.11771       4.463762 
1 1 1 14 2  25 o 37.50648 5.691592  14.96055       3.085816  22.94167       6.171633  6.979438       6.171633  47.69240 6.470248  27.32055 9.365510  20.37185       11.38318 
1 1 1 14 2  26 o 89.54996 2.781508  80.47357       3.522031  78.84180       7.044063  82.10533       7.044063  88.63886 3.973462  90.46104 3.893423  -1.822182      5.563015 
1 1 1 14 2  27 o 108.3441 2.714428  117.9719       4.152120  125.8238       8.304239  110.1200       8.304239  111.9677 3.708318  104.7206 3.964952  7.247162       5.428855 
1 1 1 14 2  28 f 70.23371 3.986401  49.93853       3.942090  44.59085       7.884180  55.28620       7.884180  66.42666 5.934501  74.04076 5.324215  -7.614105      7.972802 
1 1 1 14 2  29 o 33.65015 7.897583  11.06693       4.507554  7.011751       9.015107  15.12212       9.015107  29.60216 11.16573  37.69815 11.17200  -8.095985      15.79517 
1 1 1 14 2  30 o 20.66385 6.807620  -11.18003      5.056861  -20.00126      10.11372  -2.358792      10.11372  17.22119 8.475404  24.10650 10.65562  -6.885311      13.61524 
1 1 1 14 2  31 o 103.0936 4.350031  108.6175       6.317038  97.67982       12.63408  119.5552       12.63408  97.78886 6.459875  108.3983 5.827616  -10.60947      8.700063 
1 1 1 14 2  32 o 125.1901 3.843429  159.6385       6.801721  154.3554       13.60344  164.9215       13.60344  123.0801 5.526257  127.3001 5.343060  -4.220016      7.686859 
1 1 1 14 2  33 o 26.02612 11.99554  -8.142678      14.54050  -8.142678      14.54050  ?              ?         26.02612 11.99554  ?        ?         ?              ?        
1 1 1 14 2  34 o 35.66913 14.43006  10.46916       15.99454  10.46916       15.99454  ?              ?         35.66913 14.43006  ?        ?         ?              ?        
1 1 1 14 2  35 o 78.10831 11.43838  68.43727       17.86865  68.43727       17.86865  ?              ?         78.10831 11.43838  ?        ?         ?              ?        
1 1 1 14 2  36 o 44.10826 16.85845  24.33110       20.77675  24.33110       20.77675  ?              ?         44.10826 16.85845  ?        ?         ?              ?        
1 1 1 14 3  0  o 193.9337 2.600238  376.3403       10.08141  376.3403       10.08141  376.3403       10.08141  193.9337 2.600238  193.9337 2.600238  0.000000       0.000000 
1 1 1 14 3  1  o 154.3444 1.163029  239.3850       2.520353  272.4243       5.040706  206.3458       5.040706  165.0475 1.527047  143.6413 1.754616  21.40619       2.326059 
1 1 1 14 3  2  o 302.3147 1.680072  914.9042       7.173312  860.2480       14.34662  969.5604       14.34662  293.2751 2.445933  311.3543 2.303906  -18.07922      3.360145 
1 1 1 14 3  3  o 814.9913 3.982557  6648.513       45.89950  6571.270       91.79900  6725.755       91.79900  810.2525 5.664839  819.7302 5.599342  -9.477722      7.965114 
1 1 1 14 3  4  o 253.9956 1.493308  645.2426       5.363828  651.6080       10.72766  638.8771       10.72766  255.2487 2.101413  252.7425 2.122250  2.506149       2.986617 
1 1 1 14 3  5  o 386.2454 2.041510  1492.598       11.14771  1448.233       22.29543  1536.963       22.29543  380.5023 2.929736  391.9885 2.843888  -11.48618      4.083020 
1 1 1 14 3  6  o 538.1037 2.700603  2897.145       20.55057  2927.454       41.10114  2866.837       41.10114  540.9200 3.799188  535.2874 3.839165  5.632568       5.401206 
1 1 1 14 3  7  o 362.9230 1.992909  1317.676       10.22682  1289.128       20.45363  1346.224       20.45363  358.9900 2.848774  366.8560 2.787692  -7.866058      3.985817 
1 1 1 14 3  8  o 499.8423 2.541617  2499.689       17.96559  2474.469       35.93118  2524.909       35.93118  497.3195 3.612484  502.3651 3.576202  -5.045502      5.083234 
1 1 1 14 3  9  o 212.1963 1.314636  450.5616       3.942090  470.8859       7.884180  430.2371       7.884180  216.9853 1.816754  207.4072 1.900652  9.578110       2.629273 
1 1 1 14 3  10 o 174.0616 1.286743  303.0724       3.166597  294.9459       6.333194  311.1989       6.333194  171.7272 1.843969  176.3960 1.795164  -4.668762      2.573487 
1 1 1 14 3  11 o 68.32054 1.742599  46.75578       1.680235  43.29836       3.360470  50.21318       3.360470  65.79026 2.553927  70.85082 2.371511  -5.060562      3.485198 
1 1 1 14 3  12 o 235.1100 1.632776  552.9750       5.428452  561.2955       10.85690  544.6547       10.85690  236.8795 2.291651  233.3406 2.326407  3.538925       3.265553 
1 1 1 14 3  13 o 190.5609 1.445601  363.3670       3.893622  377.4066       7.787243  349.3274       7.787243  194.2446 2.004494  186.8771 2.083520  7.367523       2.891202 
1 1 1 14 3  14 o 128.6743 1.288353  165.6970       2.342635  158.1683       4.685271  173.2258       4.685271  125.7488 1.862949  131.5998 1.780121  -5.850998      2.576705 
1 1 1 14 3  15 o 116.6656 1.589342  136.3414       2.617289  126.6639       5.234579  146.0189       5.234579  112.5181 2.326106  120.8131 2.166394  -8.295082      3.178684 
1 1 1 14 3  16 o 20.53122 4.660143  4.119807       1.534830  4.426773       3.069660  3.812841       3.069660  21.07736 6.575632  19.98508 6.605211  1.092283       9.320287 
1 1 1 14 3  17 o 48.10410 2.280156  23.16786       1.550986  22.74780       3.101973  23.58792       3.101973  47.66749 3.253761  48.54072 3.195227  -0.8732262     4.560311 
1 1 1 14 3  18 o 109.0397 1.618158  119.1998       2.488041  108.7306       4.976081  129.6689       4.976081  104.2391 2.386860  113.8403 2.185553  -9.601234      3.236316 
1 1 1 14 3  19 o 118.6115 1.560471  140.7843       2.617289  143.1431       5.234579  138.4255       5.234579  119.6059 2.188262  117.6172 2.225261  1.988670       3.120942 
1 1 1 14 3  20 o 80.40625 2.109904  64.88292       2.391104  71.02225       4.782208  58.74360       4.782208  84.22394 2.838984  76.58856 3.122012  7.635376       4.219809 
1 1 1 14 3  21 o 168.0275 1.675188  282.8773       3.974402  301.2144       7.948804  264.5401       7.948804  173.4841 2.290932  162.5709 2.444720  10.91321       3.350377 
1 1 1 14 3  22 o 76.05318 2.328563  57.93580       2.504197  58.96979       5.008393  56.90181       5.008393  76.73296 3.263521  75.37341 3.322388  1.359558       4.657127 
1 1 1 14 3  23 o 161.1575 1.675337  260.2264       3.812841  276.2371       7.625682  244.2157       7.625682  166.1249 2.295166  156.1901 2.441155  9.934830       3.350675 
1 1 1 14 3  24 o 31.87646 6.047810  10.64687       2.811163  8.691985       5.622325  12.60176       5.622325  29.16763 8.859307  34.58529 8.235088  -5.417664      12.09562 
1 1 1 14 3  25 o 127.5563 2.098243  163.1282       3.780529  172.3210       7.561058  153.9354       7.561058  131.1597 2.882386  123.9528 3.049974  7.206871       4.196486 
1 1 1 14 3  26 o 26.11416 6.558554  4.200587       3.457407  11.01847       6.914814  -2.617289      6.914814  32.66191 9.805914  19.56640 8.712210  13.09551       13.11711 
1 1 1 14 3  27 o 275.3156 1.866978  760.4518       7.254092  816.8527       14.50818  704.0508       14.50818  285.5586 2.540317  265.0726 2.736643  20.48596       3.733956 
1 1 1 14 3  28 o 71.41122 3.983414  51.48952       4.022871  51.37642       8.045741  51.60260       8.045741  71.33204 5.639641  71.49040 5.627148  -0.1583633     7.966828 
1 1 1 14 3  29 o 92.45447 3.721749  86.40285       4.862988  89.98951       9.725976  82.81619       9.725976  94.39416 5.151790  90.51478 5.372591  3.879379       7.443498 
1 1 1 14 3  30 o 46.78873 7.485094  23.86257       4.862988  19.58120       9.725976  28.14394       9.725976  42.34859 11.27850  51.22887 9.843883  -8.880276      14.97019 
1 1 1 14 3  31 o 87.74309 4.908445  79.55267       6.010072  94.06085       12.02014  65.04449       12.02014  96.01051 6.259806  79.47566 7.562154  16.53485       9.816891 
1 1 1 14 3  32 o 142.3437 3.427114  205.6188       6.898657  207.7029       13.79731  203.5346       13.79731  143.0758 4.821681  141.6116 4.871533  1.464157       6.854228 
1 1 1 14 3  33 o 127.0226 4.275842  165.5516       7.674151  173.4197       15.34830  157.6836       15.34830  130.1197 5.897762  123.9255 6.192551  6.194191       8.551683 
1 1 1 14 3  34 o 111.4618 5.281204  130.5414       8.271927  114.3529       16.54385  146.7298       16.54385  104.1999 7.938519  118.7236 6.967380  -14.52376      10.56241 
1 1 1 14 3  35 o 77.03873 12.41507  68.01721       19.12883  68.01721       19.12883  ?              ?         77.03873 12.41507  ?        ?         ?              ?        
1 1 1 14 3  36 o 47.48757 16.92422  30.21192       20.32438  30.21192       20.32438  ?              ?         47.48757 16.92422  ?        ?         ?              ?        
1 1 1 14 4  0  o 36.68690 6.328481  14.47587       4.265213  14.47587       4.265213  14.47587       4.265213  36.68690 6.328481  36.68690 6.328481  0.000000       0.000000 
1 1 1 14 4  1  o 295.5771 1.646920  873.9485       6.882501  851.0391       13.76500  896.8578       13.76500  291.7017 2.359432  299.4524 2.298362  -7.750732      3.293841 
1 1 1 14 4  2  o 509.9201 2.602636  2602.296       18.75724  2706.503       37.51448  2498.090       37.51448  520.1381 3.606205  499.7021 3.753685  20.43594       5.205272 
1 1 1 14 4  3  o 249.3802 1.499391  622.3818       5.283047  591.2812       10.56609  653.4822       10.56609  243.1446 2.172800  255.6158 2.066792  -12.47113      2.998782 
1 1 1 14 4  4  o 351.6062 1.878570  1236.815       9.338230  1272.326       18.67646  1201.304       18.67646  356.6560 2.618273  346.5563 2.694578  10.09970       3.757141 
1 1 1 14 4  5  o 469.7009 2.415182  2207.102       16.04301  2204.048       32.08603  2210.156       32.08603  469.3759 3.417947  470.0259 3.413219  -0.6500854     4.830365 
1 1 1 14 4  6  o 196.3724 1.245100  385.6947       3.457407  378.9900       6.914814  392.3995       6.914814  194.6653 1.776078  198.0796 1.745464  -3.414307      2.490200 
1 1 1 14 4  7  o 443.0706 2.305126  1963.920       14.44356  1949.816       28.88712  1978.025       28.88712  441.4790 3.271630  444.6623 3.248209  -3.183350      4.610252 
1 1 1 14 4  8  o 208.5231 1.358739  434.8901       4.006714  430.4633       8.013429  439.3169       8.013429  207.4616 1.931304  209.5845 1.911742  -2.122925      2.717479 
1 1 1 14 4  9  o 103.3706 1.293098  106.8727       1.890265  108.0844       3.780529  105.6609       3.780529  103.9567 1.818319  102.7845 1.839056  1.172188       2.586196 
1 1 1 14 4  10 o 123.3461 1.275264  152.6752       2.213387  135.0650       4.426773  170.2854       4.426773  116.2076 1.904684  130.4846 1.696282  -14.27702      2.550528 
1 1 1 14 4  11 o 267.5478 1.714851  716.7819       6.478599  671.1570       12.95720  762.4066       12.95720  259.0213 2.501184  276.0743 2.346687  -17.05298      3.429703 
1 1 1 14 4  12 o 323.3497 1.962348  1046.576       8.966640  1093.898       17.93328  999.2552       17.93328  330.6670 2.711683  316.0323 2.837254  14.63470       3.924695 
1 1 1 14 4  13 o 251.4425 1.692181  632.9802       6.010072  668.7336       12.02014  597.2267       12.02014  258.5522 2.324510  244.3329 2.459789  14.21933       3.384362 
1 1 1 14 4  14 o 212.1510 1.868604  450.3353       5.606169  446.6194       11.21234  454.0512       11.21234  211.2752 2.653491  213.0267 2.631674  -1.751541      3.737208 
1 1 1 14 4  15 o 262.2314 1.834553  688.2017       6.801721  706.1511       13.60344  670.2523       13.60344  265.6538 2.560370  258.8089 2.628086  6.844849       3.669105 
1 1 1 14 4  16 o 92.78273 2.124826  86.35439       2.778851  78.26019       5.557701  94.44860       5.557701  88.42082 3.142756  97.14465 2.860529  -8.723824      4.249652 
1 1 1 14 4  17 o 106.5602 1.557102  113.7390       2.342635  106.1779       4.685271  121.3000       4.685271  103.0124 2.274129  110.1080 2.127580  -7.095566      3.114203 
1 1 1 14 4  18 o 183.0987 1.491259  335.4331       3.861310  331.8464       7.722619  339.0197       7.722619  182.1192 2.120210  184.0781 2.097647  -1.958862      2.982518 
1 1 1 14 4  19 o 337.3742 2.081085  1140.266       9.919850  1083.041       19.83970  1197.491       19.83970  328.8933 3.016130  345.8551 2.868209  -16.96182      4.162171 
1 1 1 14 4  20 o 119.0344 1.709796  141.8991       2.875787  148.7008       5.751574  135.0974       5.751574  121.8915 2.359301  116.1774 2.475341  5.714081       3.419593 
1 1 1 14 4  21 o 78.79199 2.256010  62.60492       2.488041  52.31347       4.976081  72.89635       4.976081  72.26122 3.443120  85.32275 2.916034  -13.06153      4.512020 
1 1 1 14 4  22 o 222.9422 1.742253  497.4788       5.493076  495.3785       10.98615  499.5791       10.98615  222.4711 2.469119  223.4132 2.458707  -0.9420929     3.484507 
1 1 1 14 4  23 o 118.9224 1.826325  141.6568       3.069660  135.9375       6.139321  147.3760       6.139321  116.5178 2.634500  121.3270 2.530071  -4.809242      3.652650 
1 1 1 14 4  24 o 141.1382 1.878989  199.5603       3.748217  207.5090       7.496434  191.6114       7.496434  143.9542 2.603756  138.3223 2.709771  5.631927       3.757979 
1 1 1 14 4  25 o 52.76500 3.953548  28.07932       2.940411  30.69660       5.880823  25.46202       5.880823  55.24513 5.322481  50.28486 5.847509  4.960270       7.907095 
1 1 1 14 4  26 o 152.3135 1.966564  232.5187       4.232900  242.8586       8.465800  222.1788       8.465800  155.7078 2.718490  148.9192 2.842414  6.788574       3.933129 
1 1 1 14 4  27 o 56.47192 4.714172  32.27990       3.764373  31.66597       7.528745  32.89383       7.528745  55.92834 6.730707  57.01549 6.602368  -1.087147      9.428345 
1 1 1 14 4  28 o 92.52612 3.391057  88.00232       4.297524  63.04113       8.595049  112.9635       8.595049  79.03739 5.437331  106.0148 4.053701  -26.97746      6.782113 
1 1 1 14 4  29 o 103.1786 3.341550  108.2459       4.814519  127.7948       9.629039  88.69703       9.629039  112.6519 4.273803  93.70525 5.137940  18.94665       6.683099 
1 1 1 14 4  30 o 128.6824 3.232476  167.1672       5.880823  162.4658       11.76165  171.8687       11.76165  126.8557 4.635839  130.5092 4.506062  -3.653519      6.464951 
1 1 1 14 4  31 o 25.16308 11.18978  -2.908099      11.37390  -2.908099      11.37390  ?              ?         25.16308 11.18978  ?        ?         ?              ?        
1 1 1 14 4  32 o 43.44654 13.83014  21.35837       13.50651  21.35837       13.50651  ?              ?         43.44654 13.83014  ?        ?         ?              ?        
1 1 1 14 4  33 o 60.87024 12.63192  42.36131       14.86362  42.36131       14.86362  ?              ?         60.87024 12.63192  ?        ?         ?              ?        
1 1 1 14 4  34 o 37.00634 14.61905  12.82795       15.96223  12.82795       15.96223  ?              ?         37.00634 14.61905  ?        ?         ?              ?        
1 1 1 14 4  35 o 19.74247 9.934042  -46.04491      17.51322  -46.04491      17.51322  ?              ?         19.74247 9.934042  ?        ?         ?              ?        
1 1 1 14 4  36 o 42.27704 17.07150  21.42300       22.32774  21.42300       22.32774  ?              ?         42.27704 17.07150  ?        ?         ?              ?        
1 1 1 14 5  0  o 453.7813 4.718582  2060.582       42.81368  2060.582       42.81368  2060.582       42.81368  453.7813 4.718582  453.7813 4.718582  0.000000       0.000000 
1 1 1 14 5  1  o 772.0919 3.777512  5966.822       41.24654  5944.672       82.49309  5988.972       82.49309  770.6575 5.352124  773.5263 5.332274  -2.868835      7.555023 
1 1 1 14 5  2  o 118.3135 1.178196  140.0088       1.971045  142.9169       3.942090  137.1007       3.942090  119.5424 1.648825  117.0845 1.683438  2.457954       2.356393 
1 1 1 14 5  3  o 162.1655 1.211705  263.0052       2.778851  264.4755       5.557701  261.5351       5.557701  162.6188 1.708812  161.7122 1.718392  0.9066010      2.423409 
1 1 1 14 5  4  o 253.5398 1.493082  643.4008       5.347671  608.5036       10.69534  678.2980       10.69534  246.6578 2.168053  260.4218 2.053465  -13.76401      2.986164 
1 1 1 14 5  5  o 300.1020 1.671521  900.9291       7.092531  879.2477       14.18506  922.6107       14.18506  296.4896 2.392169  303.7143 2.335264  -7.224670      3.343042 
1 1 1 14 5  6  o 186.8909 1.259500  349.3758       3.328158  340.8293       6.656316  357.9224       6.656316  184.6044 1.802859  189.1774 1.759279  -4.573029      2.519001 
1 1 1 14 5  7  o 219.7123 1.403967  482.8253       4.362149  488.9161       8.724298  476.7344       8.724298  221.0984 1.972944  218.3262 1.997996  2.772202       2.807935 
1 1 1 14 5  8  o 230.8319 1.524369  532.9415       4.976081  528.1108       9.952163  537.7722       9.952163  229.7855 2.165533  231.8783 2.145988  -2.092743      3.048737 
1 1 1 14 5  9  o 251.3248 1.646468  632.0430       5.848510  606.8880       11.69702  657.1982       11.69702  246.3203 2.374352  256.3293 2.281640  -10.00896      3.292936 
1 1 1 14 5  10 o 289.8184 1.791240  840.7477       7.334872  799.0164       14.66974  882.4789       14.66974  282.6188 2.595324  297.0179 2.469505  -14.39911      3.582480 
1 1 1 14 5  11 o 129.1971 1.230789  167.1026       2.245699  156.9727       4.491398  177.2325       4.491398  125.2768 1.792590  133.1174 1.687006  -7.840630      2.461579 
1 1 1 14 5  12 o 239.5684 1.512018  574.1880       5.121486  559.5829       10.24297  588.7932       10.24297  236.5202 2.165349  242.6166 2.110938  -6.096420      3.024036 
1 1 1 14 5  13 o 281.1700 1.735134  790.9707       6.898657  805.1558       13.79731  776.7856       13.79731  283.6925 2.431737  278.6476 2.475765  5.044983       3.470268 
1 1 1 14 5  14 o 84.87358 1.955284  72.16932       2.342635  67.14478       4.685271  77.19388       4.685271  81.91356 2.859887  87.83360 2.667129  -5.920044      3.910567 
1 1 1 14 5  15 o 317.9317 2.019505  1011.647       9.079732  1000.225       18.15946  1023.069       18.15946  316.1354 2.872103  319.7281 2.839829  -3.592712      4.039011 
1 1 1 14 5  16 o 271.5013 1.952649  737.7686       7.496434  724.0521       14.99287  751.4851       14.99287  268.9753 2.787035  274.0273 2.735652  -5.052094      3.905298 
1 1 1 14 5  17 o 145.6962 1.380355  212.4043       2.843475  217.7843       5.686950  207.0244       5.686950  147.5425 1.927224  143.8499 1.976695  3.692596       2.760710 
1 1 1 14 5  18 f 103.1562 1.517546  106.4849       2.213387  109.0537       4.426773  103.9161       4.426773  104.4013 2.120076  101.9111 2.171880  2.490227       3.035092 
1 1 1 14 5  19 o 133.1581 1.467148  177.4264       2.762694  175.2937       5.525389  179.5590       5.525389  132.3573 2.087300  133.9589 2.062346  -1.601547      2.934296 
1 1 1 14 5  20 o 196.6801 1.628125  387.4234       4.523710  366.6790       9.047421  408.1678       9.047421  191.4064 2.363405  201.9537 2.239974  -10.54729      3.256250 
1 1 1 14 5  21 o 17.83659 5.232657  0.1454049      2.261855  -2.423416      4.523710  2.714226       4.523710  15.34634 6.931262  20.32685 7.840945  -4.980511      10.46531 
1 1 1 14 5  22 o 52.17711 3.590847  27.33613       2.649601  27.10995       5.299203  27.56232       5.299203  51.96036 5.099275  52.39386 5.057085  -0.4334984     7.181693 
1 1 1 14 5  23 o 286.4257 1.911861  821.9097       7.738775  786.0593       15.47755  857.7601       15.47755  280.1674 2.762197  292.6840 2.644072  -12.51651      3.823722 
1 1 1 14 5  24 o 141.2588 1.940992  199.8510       3.877466  201.0789       7.754931  198.6232       7.754931  141.6934 2.736518  140.8242 2.753409  0.8692322      3.881983 
1 1 1 14 5  25 o 138.4381 1.940237  192.0153       3.796685  184.9551       7.593370  199.0755       7.593370  135.8882 2.793977  140.9881 2.692912  -5.099899      3.880475 
1 1 1 14 5  26 o 98.03735 2.634436  96.45196       3.651280  99.36006       7.302560  93.54385       7.302560  99.52051 3.668872  96.55420 3.781586  2.966309       5.268872 
1 1 1 14 5  27 o 89.74782 3.169193  82.05687       3.942090  100.7172       7.884180  63.39656       7.884180  100.1438 3.936430  79.35185 4.967862  20.79193       6.338386 
1 1 1 14 5  28 o 64.94553 4.773872  43.02371       4.345993  49.50231       8.691985  36.54511       8.691985  69.93324 6.214488  59.95781 7.248418  9.975433       9.547745 
1 1 1 14 5  29 o 33.05605 6.681899  6.381662       4.588334  24.23416       9.176668  -11.47084      9.176668  47.48976 9.978322  18.62233 8.889554  28.86743       13.36380 
1 1 1 14 5  30 o 94.09959 4.127517  90.28033       5.460764  101.3311       10.92153  79.22955       10.92153  99.97144 5.462324  88.22775 6.189395  11.74370       8.255034 
1 1 1 14 5  31 o 108.6332 3.876211  120.0237       5.945447  112.2849       11.89089  127.7625       11.89089  105.0713 5.658487  112.1951 5.299204  -7.123764      7.752421 
1 1 1 14 5  32 o 72.49523 8.825158  55.12463       12.79564  55.12463       12.79564  ?              ?         72.49523 8.825158  ?        ?         ?              ?        
1 1 1 14 5  33 o 37.71029 14.21554  14.08813       14.60512  14.08813       14.60512  ?              ?         37.71029 14.21554  ?        ?         ?              ?        
1 1 1 14 5  34 o 26.57249 12.45994  -11.63240      16.77004  -11.63240      16.77004  ?              ?         26.57249 12.45994  ?        ?         ?              ?        
1 1 1 14 5  35 o 34.72120 14.83176  7.431809       18.25640  7.431809       18.25640  ?              ?         34.72120 14.83176  ?        ?         ?              ?        
1 1 1 14 5  36 o 47.63638 17.52325  31.92447       21.93999  31.92447       21.93999  ?              ?         47.63638 17.52325  ?        ?         ?              ?        
1 1 1 14 6  0  o 262.9057 3.012039  691.5783       15.83298  691.5783       15.83298  691.5783       15.83298  262.9057 3.012039  262.9057 3.012039  0.000000       0.000000 
1 1 1 14 6  1  o 281.3745 1.595958  791.9724       6.349350  810.7780       12.69870  773.1667       12.69870  284.7162 2.230063  278.0327 2.283670  6.683502       3.191916 
1 1 1 14 6  2  o 121.0982 1.207542  146.6652       2.067982  147.6991       4.135963  145.6311       4.135963  121.5251 1.701691  120.6713 1.713732  0.8538437      2.415083 
1 1 1 14 6  3  o 186.2993 1.272003  347.5986       3.344314  321.7004       6.688628  373.4969       6.688628  179.3485 1.864701  193.2500 1.730564  -13.90141      2.544005 
1 1 1 14 6  4  o 78.64174 1.569699  61.87789       1.744860  64.17206       3.489719  59.58372       3.489719  80.10036 2.178342  77.18312 2.260675  2.917244       3.139399 
1 1 1 14 6  5  o 379.3650 2.033466  1439.994       10.90537  1393.690       21.81075  1486.297       21.81075  373.2622 2.921638  385.4677 2.829127  -12.20554      4.066932 
1 1 1 14 6  6  f 111.9925 1.206009  125.5976       1.906421  116.6148       3.812841  134.5804       3.812841  107.9820 1.765498  116.0029 1.643425  -8.020889      2.412017 
1 1 1 14 6  7  o 237.8800 1.522547  566.0131       5.121486  556.3194       10.24297  575.7067       10.24297  235.8425 2.171570  239.9175 2.134686  -4.075027      3.045095 
1 1 1 14 6  8  o 238.0676 1.556523  567.3056       5.234579  598.3576       10.46916  536.2535       10.46916  244.5892 2.140151  231.5459 2.260709  13.04340       3.113046 
1 1 1 14 6  9  o 321.8740 1.918568  1037.125       8.724298  982.8083       17.44860  1091.442       17.44860  313.4364 2.783435  330.3116 2.641233  -16.87518      3.837137 
1 1 1 14 6  10 o 227.4132 1.538237  517.5447       4.943769  495.5078       9.887537  539.5817       9.887537  222.5681 2.221239  232.2584 2.128564  -9.690277      3.076473 
1 1 1 14 6  11 o 112.2084 1.304995  126.0500       2.067982  133.7079       4.135963  118.3919       4.135963  115.6208 1.788590  108.7960 1.900789  6.824799       2.609991 
1 1 1 14 6  12 o 347.9000 2.068757  1211.046       10.17835  1214.907       20.35670  1207.184       20.35670  348.4550 2.920994  347.3451 2.930327  1.109894       4.137514 
1 1 1 14 6  13 o 107.2784 1.557013  115.2415       2.358792  122.3987       4.717583  108.0844       4.717583  110.6142 2.132449  103.9426 2.269321  6.671562       3.114026 
1 1 1 14 6  14 o 186.9465 1.570838  349.6989       4.152120  341.3140       8.304239  358.0839       8.304239  184.7038 2.247988  189.1891 2.194693  -4.485229      3.141676 
1 1 1 14 6  15 o 131.8044 1.518963  173.9689       2.827319  184.6643       5.654637  163.2736       5.654637  135.8617 2.081027  127.7471 2.213215  8.114555       3.037926 
1 1 1 14 6  16 o 133.8033 1.847481  179.9306       3.473563  203.3408       6.947125  156.5204       6.947125  142.5513 2.436712  125.0553 2.777622  17.49599       3.694963 
1 1 1 14 6  17 o 27.39364 4.039101  7.124843       1.971045  16.47923       3.942090  -2.229543      3.942090  40.53843 4.862165  14.24886 6.451099  26.28957       8.078201 
1 1 1 14 6  18 o 97.94882 1.638110  96.20962       2.261855  87.33991       4.523710  105.0793       4.523710  93.42109 2.421139  102.4765 2.207193  -9.055458      3.276220 
1 1 1 14 6  19 o 258.0071 1.786959  666.9402       6.510911  625.8876       13.02182  707.9930       13.02182  250.0514 2.603829  265.9629 2.448053  -15.91147      3.573918 
1 1 1 14 6  20 o 128.6590 1.662248  165.7940       3.021192  174.7122       6.042384  156.8758       6.042384  132.1248 2.286619  125.1932 2.413224  6.931641       3.324497 
1 1 1 14 6  21 o 93.63133 2.049828  87.77612       2.714226  87.17834       5.428452  88.37390       5.428452  93.31211 2.908761  93.95055 2.888994  -0.6384354     4.099656 
1 1 1 14 6  22 o 227.0251 1.676181  516.0099       5.379983  501.5179       10.75997  530.5019       10.75997  223.8333 2.403567  230.2168 2.336921  -6.383469      3.352362 
1 1 1 14 6  23 o 276.6851 1.968394  767.4636       7.690307  816.5297       15.38061  718.3975       15.38061  285.5518 2.693139  267.8183 2.871464  17.73355       3.936788 
1 1 1 14 6  24 o 121.8437 2.119289  148.7493       3.651280  145.8250       7.302560  151.6735       7.302560  120.6437 3.026498  123.0437 2.967465  -2.400009      4.238578 
1 1 1 14 6  25 o 80.70972 3.090847  65.48070       3.522031  61.13471       7.044063  69.82670       7.044063  78.01735 4.514421  83.40208 4.222954  -5.384727      6.181694 
1 1 1 14 6  26 o 120.1308 2.209016  144.7910       3.748217  153.1276       7.496434  136.4545       7.496434  123.6006 3.032523  116.6610 3.212913  6.939560       4.418032 
1 1 1 14 6  27 o 153.9724 2.189125  237.7533       4.766051  232.8418       9.532103  242.6647       9.532103  152.3775 3.127792  155.5674 3.063658  -3.189835      4.378251 
1 1 1 14 6  28 o 33.32515 6.985727  10.04910       4.152120  20.19513       8.304239  -0.9693664E-01 8.304239  43.42897 9.793983  23.22133 9.963904  20.20763       13.97145 
1 1 1 14 6  29 o 104.8301 3.131887  111.5902       4.588334  131.1230       9.176668  92.05750       9.176668  114.1465 4.019689  95.51374 4.803848  18.63275       6.263773 
1 1 1 14 6  30 o 69.44978 6.184279  53.18591       5.379983  29.50105       10.75997  76.87076       10.75997  52.03403 10.70618  86.86552 6.193463  -34.83148      12.36856 
1 1 1 14 6  31 o 26.24790 11.59008  -1.906421      11.92321  -1.906421      11.92321  ?              ?         26.24790 11.59008  ?        ?         ?              ?        
1 1 1 14 6  32 o 91.17545 5.005781  85.99896       6.430130  94.35166       12.86026  77.64625       12.86026  95.75601 6.715119  86.59489 7.425532  9.161125       10.01156 
1 1 1 14 6  33 o 109.3744 4.866622  124.2889       7.496434  111.7033       14.99287  136.8745       14.99287  103.6209 7.234479  115.1278 6.511401  -11.50690      9.733244 
1 1 1 14 6  34 o 41.38879 15.10958  19.51658       16.28536  19.51658       16.28536  ?              ?         41.38879 15.10958  ?        ?         ?              ?        
1 1 1 14 6  35 o 26.42684 12.64921  -17.48091      18.90265  -17.48091      18.90265  ?              ?         26.42684 12.64921  ?        ?         ?              ?        
1 1 1 14 6  36 o 83.27731 12.97885  83.26859       21.61687  83.26859       21.61687  ?              ?         83.27731 12.97885  ?        ?         ?              ?        
1 1 1 14 7  0  o 49.63652 3.652389  25.04197       3.586656  25.04197       3.586656  25.04197       3.586656  49.63652 3.652389  49.63652 3.652389  0.000000       0.000000 
1 1 1 14 7  1  o 419.3384 2.196182  1759.287       13.02182  1721.239       26.04365  1797.334       26.04365  414.8018 3.139288  423.8751 3.072090  -9.073242      4.392364 
1 1 1 14 7  2  o 335.5020 1.804760  1125.919       8.562737  1114.448       17.12547  1137.390       17.12547  333.7925 2.565287  337.2115 2.539278  -3.419006      3.609519 
1 1 1 14 7  3  o 338.2045 1.837559  1144.111       8.788922  1144.951       17.57784  1143.271       17.57784  338.3287 2.597747  338.0803 2.599655  0.2484131      3.675118 
1 1 1 14 7  4  o 352.0157 1.902018  1239.593       9.467479  1262.826       18.93496  1216.361       18.93496  355.3156 2.664527  348.7158 2.714956  6.599823       3.804036 
1 1 1 14 7  5  o 83.88335 1.501705  70.48910       1.777172  76.12758       3.554343  64.85061       3.554343  87.24425 2.037007  80.52244 2.207052  6.721809       3.003411 
1 1 1 14 7  6  o 105.6057 1.341393  111.5418       2.003357  111.5741       4.006714  111.5094       4.006714  105.6210 1.896741  105.5904 1.897291  0.3059387E-01  2.682786 
1 1 1 14 7  7  o 93.14955 1.396150  87.21067       1.825640  99.39237       3.651280  75.02896       3.651280  99.68835 1.831348  86.61076 2.107867  13.07758       2.792300 
1 1 1 14 7  8  o 361.0381 2.144094  1304.864       10.93768  1241.371       21.87537  1368.358       21.87537  352.2449 3.105136  369.8313 2.957479  -17.58636      4.288188 
1 1 1 14 7  9  o 299.2913 1.824554  896.0985       7.722619  893.6589       15.44524  898.5381       15.44524  298.8837 2.583821  299.6988 2.576793  -0.8151550     3.649109 
1 1 1 14 7  10 o 91.82083 1.505472  84.33488       1.954889  84.88419       3.909778  83.78557       3.909778  92.11996 2.122113  91.52171 2.135984  0.5982513      3.010945 
1 1 1 14 7  11 o 134.3978 1.385728  180.6899       2.633445  184.1796       5.266891  177.2002       5.266891  135.6961 1.940694  133.0995 1.978554  2.596542       2.771456 
1 1 1 14 7  12 o 133.3821 1.433433  178.2180       2.698070  191.7084       5.396140  164.7277       5.396140  138.4391 1.948922  128.3250 2.102528  10.11407       2.866866 
1 1 1 14 7  13 o 233.2015 2.018953  544.3315       6.656316  560.1968       13.31263  528.4662       13.31263  236.6031 2.813284  229.7999 2.896571  6.803238       4.037907 
1 1 1 14 7  14 o 148.4338 1.424184  220.4501       2.988880  214.8439       5.977760  226.0562       5.977760  146.5454 2.039559  150.3223 1.988315  -3.776871      2.848367 
1 1 1 14 7  15 o 130.9813 1.346427  172.6442       2.471884  146.1805       4.943769  199.1079       4.943769  120.8792 2.044922  141.0834 1.752074  -20.20419      2.692855 
1 1 1 14 7  16 o 87.37029 1.980514  76.56379       2.439572  83.49476       4.879144  69.63282       4.879144  91.33672 2.670965  83.40385 2.925011  7.932869       3.961029 
1 1 1 14 7  17 o 168.0649 1.503236  282.7319       3.570500  294.6551       7.140999  270.8087       7.140999  171.6121 2.080564  164.5177 2.170284  7.094406       3.006473 
1 1 1 14 7  18 o 169.0281 1.466675  285.8823       3.505875  283.5074       7.011751  288.2572       7.011751  168.3256 2.082794  169.7306 2.065552  -1.405045      2.933349 
1 1 1 14 7  19 o 238.4662 1.705678  569.2120       5.751574  559.0336       11.50315  579.3903       11.50315  236.3321 2.433683  240.6004 2.390509  -4.268280      3.411356 
1 1 1 14 7  20 o 104.8336 1.874400  110.0231       2.778851  109.0537       5.557701  110.9925       5.557701  104.3713 2.662467  105.2960 2.639086  -0.9246826     3.748800 
1 1 1 14 7  21 o 59.96221 3.111288  36.69052       2.568821  27.10995       5.137642  46.27109       5.137642  51.97337 4.942572  67.95105 3.780399  -15.97768      6.222575 
1 1 1 14 7  22 o 121.8099 1.810076  148.5554       3.118129  148.3454       6.236257  148.7654       6.236257  121.7237 2.561645  121.8961 2.558021  -0.1724243     3.620151 
1 1 1 14 7  23 o 219.2946 1.722179  483.0029       5.315359  537.4490       10.63072  428.5569       10.63072  231.7085 2.293985  206.8807 2.569287  24.82782       3.444359 
1 1 1 14 7  24 o 133.8697 2.000000  179.6882       3.780529  191.2237       7.561058  168.1528       7.561058  138.1782 2.735981  129.5613 2.917947  8.616928       4.000001 
1 1 1 14 7  25 o 81.65833 3.094821  67.20941       3.554343  75.28745       7.108687  59.13135       7.108687  86.60458 4.104106  76.71208 4.633356  9.892502       6.189642 
1 1 1 14 7  26 o 69.56247 3.890686  48.90454       3.812841  53.79984       7.625682  44.00924       7.625682  73.08111 5.217274  66.04384 5.773198  7.037270       7.781373 
1 1 1 14 7  27 o 48.43718 6.213570  25.83362       4.022871  39.06547       8.045741  12.60176       8.045741  62.10761 6.477258  34.76675 10.60561  27.34086       12.42714 
1 1 1 14 7  28 o 45.03557 6.004514  21.45531       3.683592  21.90768       7.367185  21.00294       7.367185  45.53786 8.404814  44.53328 8.577637  1.004589       12.00903 
1 1 1 14 7  29 f 29.75330 7.445675  3.198909       4.895300  17.06085       9.790600  -10.66303      9.790600  39.73157 11.60237  19.77503 9.334742  19.95654       14.89135 
1 1 1 14 7  30 o 157.2664 2.782655  249.3210       6.187789  244.0218       12.37558  254.6202       12.37558  155.5816 3.977199  158.9512 3.892887  -3.369583      5.565310 
1 1 1 14 7  31 o 86.97385 4.873081  79.22955       5.816198  100.6202       11.63240  57.83886       11.63240  99.27104 5.858907  74.67667 7.788508  24.59438       9.746161 
1 1 1 14 7  32 o 71.23016 9.367481  53.76752       13.34494  53.76752       13.34494  ?              ?         71.23016 9.367481  ?        ?         ?              ?        
1 1 1 14 7  33 o 93.05814 8.246620  91.44357       15.34830  91.44357       15.34830  ?              ?         93.05814 8.246620  ?        ?         ?              ?        
1 1 1 14 7  34 o 67.88203 12.68036  53.83215       16.57616  53.83215       16.57616  ?              ?         67.88203 12.68036  ?        ?         ?              ?        
1 1 1 14 7  35 o 36.08863 14.96610  10.92153       17.70709  10.92153       17.70709  ?              ?         36.08863 14.96610  ?        ?         ?              ?        
1 1 1 14 7  36 o 56.70687 17.05551  45.72178       20.90600  45.72178       20.90600  ?              ?         56.70687 17.05551  ?        ?         ?              ?        
1 1 1 14 8  0  o 64.12702 2.961222  41.39195       3.780529  41.39195       3.780529  41.39195       3.780529  64.12702 2.961222  64.12702 2.961222  0.000000       0.000000 
1 1 1 14 8  1  o 279.2012 1.563037  779.6776       6.171633  782.0202       12.34327  777.3349       12.34327  279.6207 2.207144  278.7816 2.213787  0.8390503      3.126074 
1 1 1 14 8  2  o 136.8879 1.168461  187.4108       2.261855  184.8905       4.523710  189.9312       4.523710  135.9673 1.663528  137.8085 1.641303  -1.841187      2.336921 
1 1 1 14 8  3  o 39.36217 2.676251  15.52602       1.486362  16.73773       2.972723  14.31431       2.972723  40.90136 3.634016  37.82300 3.929783  3.078358       5.352501 
1 1 1 14 8  4  o 78.94102 1.440632  62.55645       1.599455  70.11750       3.198909  54.99538       3.198909  83.73008 1.910251  74.15197 2.156996  9.578110       2.881265 
1 1 1 14 8  5  o 333.6205 1.941305  1114.594       9.144357  1041.196       18.28871  1187.991       18.28871  322.6205 2.834401  344.6206 2.653456  -22.00018      3.882609 
1 1 1 14 8  6  o 176.5410 1.320186  311.7321       3.295846  315.8842       6.591691  307.5800       6.591691  177.7169 1.854548  175.3650 1.879420  2.351913       2.640373 
1 1 1 14 8  7  o 108.9893 1.299816  118.8120       2.003357  120.2014       4.006714  117.4226       4.006714  109.6267 1.827435  108.3519 1.848936  1.274826       2.599632 
1 1 1 14 8  8  o 213.0137 1.431942  453.8574       4.313681  453.9543       8.627361  453.7604       8.627361  213.0365 2.024856  212.9910 2.025288  0.4551697E-01  2.863884 
1 1 1 14 8  9  o 155.1984 1.315303  241.5338       2.875787  217.1381       5.751574  265.9295       5.751574  147.3389 1.951818  163.0579 1.763659  -15.71904      2.630606 
1 1 1 14 8  10 o 120.0049 1.342309  144.0478       2.278011  145.2111       4.556022  142.8846       4.556022  120.4896 1.890630  119.5202 1.905963  0.9693222      2.684618 
1 1 1 14 8  11 o 203.9395 1.467941  416.1006       4.232900  406.4877       8.465800  425.7134       8.465800  201.5827 2.099833  206.2963 2.051854  -4.713608      2.935882 
1 1 1 14 8  12 o 225.8157 1.545338  510.6460       4.927613  543.0068       9.855226  478.2854       9.855226  232.9809 2.115028  218.6504 2.253649  14.33057       3.090676 
1 1 1 14 8  13 o 191.4368 1.551741  366.6790       4.200588  360.2812       8.401175  373.0768       8.401175  189.7658 2.213564  193.1078 2.175256  -3.341980      3.103482 
1 1 1 14 8  14 o 309.7280 2.014215  960.2059       8.821234  940.0593       17.64247  980.3525       17.64247  306.4756 2.878282  312.9803 2.818463  -6.504639      4.028430 
1 1 1 14 8  15 o 147.3613 1.510222  217.8651       3.134285  195.0365       6.268569  240.6937       6.268569  139.6155 2.244940  155.1071 2.020723  -15.49158      3.020444 
1 1 1 14 8  16 o 164.7487 1.653071  271.8911       3.845154  253.9094       7.690307  289.8729       7.690307  159.2914 2.413912  170.2061 2.259117  -10.91466      3.306142 
1 1 1 14 8  17 o 42.16239 3.325871  18.28871       1.906421  24.04029       3.812841  12.53714       3.812841  48.98313 3.891995  35.34165 5.394261  13.64148       6.651742 
1 1 1 14 8  18 o 163.1097 1.538079  266.7212       3.538188  289.4851       7.076375  243.9572       7.076375  170.0879 2.080212  156.1316 2.266157  13.95622       3.076158 
1 1 1 14 8  19 o 109.6675 1.547094  120.6377       2.391104  132.2216       4.782208  109.0537       4.782208  114.9489 2.080145  104.3861 2.290634  10.56277       3.094189 
1 1 1 14 8  20 o 173.2755 1.590117  300.6167       3.893622  287.1587       7.787243  314.0747       7.787243  169.3920 2.298586  177.1589 2.197813  -7.766861      3.180233 
1 1 1 14 8  21 f 133.2411 1.759598  177.8464       3.312002  187.4431       6.624004  168.2497       6.624004  136.8423 2.420305  129.6398 2.554773  7.202530       3.519196 
1 1 1 14 8  22 o 172.3576 1.614902  297.8863       3.925934  322.8313       7.851868  272.9413       7.851868  179.5940 2.186005  165.1212 2.377608  14.47284       3.229805 
1 1 1 14 8  23 o 116.0672 1.594753  134.8712       2.617289  137.5854       5.234579  132.1570       5.234579  117.2364 2.232488  114.8979 2.277925  2.338486       3.189506 
1 1 1 14 8  24 o 25.24026 6.105486  5.476921       2.762694  2.100294       5.525389  8.853546       5.525389  21.13905 8.510390  29.34148 8.756775  -8.202425      12.21097 
1 1 1 14 8  25 f 41.87257 5.601982  18.24024       3.231221  15.05749       6.462442  21.42300       6.462442  37.72995 8.730363  46.01519 7.022076  -8.285240      11.20396 
1 1 1 14 8  26 o 36.14323 6.810714  13.76500       3.699748  19.19345       7.399497  8.336551       7.399497  42.56335 8.972772  29.72312 10.24855  12.84023       13.62143 
1 1 1 14 8  27 o 74.99101 3.670241  58.24277       3.732061  39.45321       7.464121  77.03231       7.464121  62.46314 5.974822  87.51888 4.264292  -25.05574      7.340482 
1 1 1 14 8  28 o 24.06462 6.620042  -5.783887      4.329836  11.50315       8.659673  -23.07092      8.659673  33.66117 11.09411  14.46808 7.226377  19.19309       13.24008 
1 1 1 14 8  29 o 69.16280 4.891497  48.88838       4.782208  47.20815       9.564416  50.56861       9.564416  67.94810 7.038030  70.37749 6.795081  -2.429390      9.782994 
1 1 1 14 8  30 o 40.05714 7.547218  17.61016       4.362149  18.96727       8.724298  16.25304       8.724298  41.57338 10.48695  38.54089 10.85661  3.032497       15.09444 
1 1 1 14 8  31 o 33.07238 12.32747  10.08141       10.92153  10.08141       10.92153  ?              ?         33.07238 12.32747  ?        ?         ?              ?        
1 1 1 14 8  32 o 29.42280 12.46158  3.069660       12.69870  3.069660       12.69870  ?              ?         29.42280 12.46158  ?        ?         ?              ?        
1 1 1 14 8  33 o 40.70306 14.17479  18.96727       14.18506  18.96727       14.18506  ?              ?         40.70306 14.17479  ?        ?         ?              ?        
1 1 1 14 8  34 o 85.06441 10.80690  80.45741       18.38565  80.45741       18.38565  ?              ?         85.06441 10.80690  ?        ?         ?              ?        
1 1 1 14 8  35 o 111.8657 8.391041  134.7096       18.77340  134.7096       18.77340  ?              ?         111.8657 8.391041  ?        ?         ?              ?        
1 1 1 14 8  36 o 46.31086 16.46490  30.43811       19.22577  30.43811       19.22577  ?              ?         46.31086 16.46490  ?        ?         ?              ?        
1 1 1 14 9  0  f 301.7644 3.732936  911.3014       22.52161  911.3014       22.52161  911.3014       22.52161  301.7644 3.732936  301.7644 3.732936  0.000000       0.000000 
1 1 1 14 9  1  o 63.91083 1.716174  40.85880       1.550986  40.19639       3.101973  41.52119       3.101973  63.39261 2.446636  64.42905 2.407278  -1.036446      3.432348 
1 1 1 14 9  2  o 98.92264 1.386520  97.90601       1.938733  101.4927       3.877466  94.31935       3.877466  100.7355 1.924578  97.10978 1.996434  3.625717       2.773039 
1 1 1 14 9  3  f 367.2948 2.157465  1350.457       11.19618  1283.312       22.39237  1417.602       22.39237  358.1544 3.126077  376.4353 2.974265  -18.28088      4.314929 
1 1 1 14 9  4  o 343.6937 1.984390  1181.706       9.645196  1177.037       19.29039  1186.375       19.29039  343.0144 2.811893  344.3729 2.800800  -1.358521      3.968781 
1 1 1 14 9  5  o 129.8974 1.205476  168.8151       2.213387  162.6597       4.426773  174.9706       4.426773  127.5281 1.735608  132.2668 1.673426  -4.738716      2.410952 
1 1 1 14 9  6  o 84.28278 1.612522  71.44231       1.906421  81.91146       3.812841  60.97314       3.812841  90.49352 2.106693  78.07205 2.441874  12.42146       3.225043 
1 1 1 14 9  7  o 186.2092 1.370269  347.1786       3.602812  369.5871       7.205624  324.7701       7.205624  192.2262 1.874256  180.1922 1.999428  12.03407       2.740538 
1 1 1 14 9  8  o 269.0897 1.668914  724.4721       6.349350  743.8594       12.69870  705.0848       12.69870  272.6921 2.328395  265.4873 2.391583  7.204773       3.337827 
1 1 1 14 9  9  o 265.7442 1.655199  706.4904       6.220101  716.3295       12.44020  696.6514       12.44020  267.5954 2.324442  263.8929 2.357055  3.702454       3.310399 
1 1 1 14 9  10 o 133.0227 1.376991  177.2486       2.584977  190.5128       5.169954  163.9845       5.169954  138.0084 1.873058  128.0371 2.018929  9.971344       2.753982 
1 1 1 14 9  11 o 239.1177 1.558225  572.1847       5.266891  552.0219       10.53378  592.3475       10.53378  234.9016 2.242169  243.3338 2.164472  -8.432175      3.116450 
1 1 1 14 9  12 o 93.55964 2.116134  87.71151       2.795006  81.71759       5.590013  93.70541       5.590013  90.35638 3.093314  96.76290 2.888510  -6.406525      4.232267 
1 1 1 14 9  13 o 153.4657 1.385279  235.6853       3.005036  227.1548       6.010072  244.2157       6.010072  150.6864 1.994232  156.2449 1.923285  -5.558533      2.770557 
1 1 1 14 9  14 o 61.10022 2.112813  37.36907       1.825640  37.54679       3.651280  37.19136       3.651280  61.24565 2.980849  60.95478 2.995073  0.2908630      4.225627 
1 1 1 14 9  15 o 85.57542 1.720191  73.60723       2.067982  63.84894       4.135963  83.36551       4.135963  79.87384 2.589060  91.27699 2.265611  -11.40315      3.440382 
1 1 1 14 9  16 o 208.7887 1.645159  436.8611       4.846832  403.1918       9.693664  470.5304       9.693664  200.7257 2.414655  216.8517 2.235091  -16.12602      3.290317 
1 1 1 14 9  17 o 130.4119 1.467445  170.5277       2.698070  155.0986       5.396140  185.9568       5.396140  124.4964 2.167187  136.3274 1.979110  -11.83102      2.934889 
1 1 1 14 9  18 o 70.77209 2.195565  50.16471       2.197231  51.02098       4.394461  49.30844       4.394461  71.37704 3.078343  70.16715 3.131424  1.209892       4.391129 
1 1 1 14 9  19 o 191.3188 1.585179  366.7436       4.281368  341.6047       8.562737  391.8825       8.562737  184.7489 2.317398  197.8887 2.163523  -13.13980      3.170357 
1 1 1 14 9  20 o 146.2519 1.524661  214.1815       3.150441  203.3408       6.300881  225.0223       6.300881  142.5457 2.210127  149.9581 2.100881  -7.412399      3.049322 
1 1 1 14 9  21 o 158.6858 1.505482  252.1160       3.376626  242.3416       6.753253  261.8905       6.753253  155.6060 2.169985  161.7656 2.087358  -6.159607      3.010963 
1 1 1 14 9  22 o 151.7920 2.844916  231.1454       6.107008  232.3894       12.21402  229.9014       12.21402  152.2018 4.012443  151.3822 4.034165  0.8195496      5.689832 
1 1 1 14 9  23 o 177.7574 2.480742  316.7728       6.236257  317.2090       12.47251  316.3366       12.47251  177.8801 3.505876  177.6348 3.510719  0.2453918      4.961483 
1 1 1 14 9  24 f 146.6853 3.006567  216.4110       6.220101  198.1385       12.44020  234.6836       12.44020  140.4568 4.428481  152.9137 4.067719  -12.45697      6.013134 
1 1 1 14 9  25 o 80.47144 5.436769  65.86845       6.171633  71.18382       12.34327  60.55309       12.34327  83.77408 7.366996  77.16881 7.997575  6.605270       10.87354 
1 1 1 14 9  26 o 97.53157 4.942533  97.79292       6.672472  120.5246       13.34494  75.06127       13.34494  109.1851 6.111159  85.87810 7.769702  23.30695       9.885066 
1 1 1 14 9  27 o 27.53581 11.87975  -0.2584977     11.92321  -0.2584977     11.92321  ?              ?         27.53581 11.87975  ?        ?         ?              ?        
1 1 1 14 9  28 o 83.99893 3.337824  71.63618       3.925934  83.10702       7.851868  60.16534       7.851868  90.82690 4.322435  77.17097 5.087320  13.65594       6.675648 
1 1 1 14 9  29 o 70.92958 4.947851  51.53798       4.959925  49.43769       9.919850  53.63828       9.919850  69.44903 7.141820  72.41013 6.849767  -2.961098      9.895701 
1 1 1 14 9  30 o 86.15490 4.296339  75.75598       5.234579  75.12590       10.46916  76.38607       10.46916  85.78923 6.101674  86.52057 6.050097  -0.7313385     8.592677 
1 1 1 14 9  31 o 87.08617 5.058648  78.38943       6.220101  83.36551       12.44020  73.41335       12.44020  89.94316 6.915591  84.22919 7.384734  5.713974       10.11730 
1 1 1 14 9  32 f 53.85712 10.94005  32.50608       11.37390  32.50608       11.37390  ?              ?         53.85712 10.94005  ?        ?         ?              ?        
1 1 1 14 9  33 o 71.49242 9.197529  54.86614       13.15107  54.86614       13.15107  ?              ?         71.49242 9.197529  ?        ?         ?              ?        
1 1 1 14 9  34 o 117.8989 4.481171  145.2111       7.415653  125.5330       14.83131  164.8892       14.83131  109.5535 6.768978  126.2442 5.874054  -16.69069      8.962342 
1 1 1 14 9  35 o 27.57661 12.83660  -7.334872      17.19010  -7.334872      17.19010  ?              ?         27.57661 12.83660  ?        ?         ?              ?        
1 1 1 14 9  36 o 64.56172 14.40808  54.38146       18.12715  54.38146       18.12715  ?              ?         64.56172 14.40808  ?        ?         ?              ?        
1 1 1 14 10 0  o 225.5301 2.945371  509.0143       13.28032  509.0143       13.28032  509.0143       13.28032  225.5301 2.945371  225.5301 2.945371  0.000000       0.000000 
1 1 1 14 10 1  o 101.3666 1.372657  103.2214       1.954889  89.63408       3.909778  116.8087       3.909778  94.66460 2.065069  108.0687 1.808932  -13.40409      2.745313 
1 1 1 14 10 2  o 297.1415 1.837750  883.2543       7.722619  882.9313       15.44524  883.5775       15.44524  297.0871 2.599446  297.1958 2.598495  -0.1087341     3.675500 
1 1 1 14 10 3  o 89.45155 1.545324  80.03735       1.954889  79.94042       3.909778  80.13429       3.909778  89.39736 2.186741  89.50573 2.184094  -0.1083679     3.090648 
1 1 1 14 10 4  o 315.2913 1.902436  994.5699       8.481956  978.8015       16.96391  1010.338       16.96391  312.7907 2.711703  317.7919 2.669028  -5.001190      3.804872 
1 1 1 14 10 5  o 279.2265 1.710190  779.9521       6.753253  783.2157       13.50651  776.6887       13.50651  279.8109 2.413506  278.6421 2.423630  1.168762       3.420379 
1 1 1 14 10 6  o 93.11332 1.386509  86.72598       1.825640  85.46581       3.651280  87.98615       3.651280  92.43663 1.975018  93.79001 1.946519  -1.353378      2.773019 
1 1 1 14 10 7  o 173.2157 1.423051  300.8267       3.473563  330.0693       6.947125  271.5842       6.947125  181.6568 1.912157  164.7746 2.108069  16.88216       2.846103 
1 1 1 14 10 8  o 410.3922 2.385634  1685.550       13.84578  1688.151       27.69157  1682.949       27.69157  410.7090 3.371190  410.0752 3.376401  0.6338196      4.771269 
1 1 1 14 10 9  o 267.5035 1.725976  716.0872       6.527067  693.5817       13.05413  738.5927       13.05413  263.2969 2.478976  271.7101 2.402218  -8.413147      3.451952 
1 1 1 14 10 10 o 340.2547 2.021226  1158.554       9.725976  1155.937       19.45195  1161.172       19.45195  339.8701 2.861675  340.6393 2.855212  -0.7692261     4.042452 
1 1 1 14 10 11 f 206.3049 1.508805  426.2950       4.394461  455.2145       8.788922  397.3756       8.788922  213.3138 2.060092  199.2960 2.204993  14.01779       3.017610 
1 1 1 14 10 12 o 118.0895 1.845326  139.9119       3.069660  125.6299       6.139321  154.1939       6.139321  112.0424 2.739731  124.1366 2.472808  -12.09421      3.690651 
1 1 1 14 10 13 o 131.0522 1.465440  171.9010       2.714226  179.0420       5.428452  164.7600       5.428452  133.7767 2.028923  128.3277 2.115073  5.448975       2.930881 
1 1 1 14 10 14 o 207.1875 1.605157  429.6393       4.701427  415.9228       9.402855  443.3559       9.402855  203.8773 2.306008  210.4977 2.233482  -6.620361      3.210314 
1 1 1 14 10 15 o 186.5952 1.602651  349.0689       4.216744  318.2430       8.433488  379.8947       8.433488  178.3351 2.364506  194.8552 2.164039  -16.52017      3.205302 
1 1 1 14 10 16 o 77.26239 1.999179  60.11687       2.164918  50.89174       4.329836  69.34201       4.329836  71.29238 3.036676  83.23239 2.601053  -11.94001      3.998359 
1 1 1 14 10 17 o 85.58986 1.499202  73.44566       1.809484  67.04784       3.618968  79.84348       3.618968  81.85237 2.210668  89.32734 2.025678  -7.474968      2.998404 
1 1 1 14 10 18 f 66.91179 3.443989  45.04323       3.247378  49.40537       6.494755  40.68108       6.494755  70.17142 4.627779  63.65216 5.101755  6.519253       6.887978 
1 1 1 14 10 19 o 36.14786 6.257789  13.74885       3.182753  12.11708       6.365506  15.38061       6.365506  34.02533 9.152795  38.27039 8.536160  -4.245056      12.51558 
1 1 1 14 10 20 o 92.55843 3.025919  85.98280       3.958246  89.56947       7.916492  82.39615       7.916492  94.49593 4.188801  90.62092 4.367917  3.875015       6.051839 
1 1 1 14 10 21 o 32.51416 7.712735  5.476920       5.218422  -9.112044      10.43684  20.06589       10.43684  21.54222 10.01782  43.48610 11.72981  -21.94388      15.42547 
1 1 1 14 10 22 o 88.39478 3.748618  78.77718       4.669115  86.46749       9.338230  71.08688       9.338230  92.74476 5.034370  84.04480 5.555507  8.699959       7.497236 
1 1 1 14 10 23 o 157.5114 3.098784  249.1918       6.898657  258.9824       13.79731  239.4012       13.79731  160.6192 4.295038  154.4035 4.467943  6.215790       6.197569 
1 1 1 14 10 24 o 84.46149 5.867483  73.42951       6.866345  56.77256       13.73269  90.08646       13.73269  74.60081 9.204118  94.32216 7.279674  -19.72135      11.73497 
1 1 1 14 10 25 o 80.53053 6.263598  66.48238       7.092531  58.45279       14.18506  74.51196       14.18506  75.54510 9.388472  85.51597 8.293809  -9.970863      12.52720 
1 1 1 14 10 26 o 86.64534 5.670301  76.69304       6.930970  70.60219       13.86194  82.78390       13.86194  83.13052 8.337456  90.16016 7.687398  -7.029640      11.34060 
1 1 1 14 10 27 o 28.03539 8.759202  -3.893622      6.963282  -9.693664      13.92656  1.906421       13.92656  25.37019 11.71084  30.70058 13.02884  -5.330395      17.51840 
1 1 1 14 10 28 o 27.75528 12.27986  -2.714226      13.47419  -2.714226      13.47419  ?              ?         27.75528 12.27986  ?        ?         ?              ?        
1 1 1 14 10 29 o 82.80067 8.877982  71.37768       14.70206  71.37768       14.70206  ?              ?         82.80067 8.877982  ?        ?         ?              ?        
1 1 1 14 10 30 o 52.87891 12.39366  31.69828       12.89257  31.69828       12.89257  ?              ?         52.87891 12.39366  ?        ?         ?              ?        
1 1 1 14 10 31 o 57.50787 13.78418  38.64541       15.67142  38.64541       15.67142  ?              ?         57.50787 13.78418  ?        ?         ?              ?        
1 1 1 14 10 32 f 48.10302 16.81181  28.66093       19.96895  28.66093       19.96895  ?              ?         48.10302 16.81181  ?        ?         ?              ?        
1 1 1 14 10 33 o 30.40833 14.24601  -11.63240      21.74612  -11.63240      21.74612  ?              ?         30.40833 14.24601  ?        ?         ?              ?        
1 1 1 14 10 34 o 47.88985 17.94392  30.53504       23.20017  30.53504       23.20017  ?              ?         47.88985 17.94392  ?        ?         ?              ?        
1 1 1 14 11 0  o 103.0551 2.826589  106.4687       5.816198  106.4687       5.816198  106.4687       5.816198  103.0551 2.826589  103.0551 2.826589  0.000000       0.000000 
1 1 1 14 11 1  o 312.4927 1.860801  976.9275       8.223458  975.7643       16.44692  978.0907       16.44692  312.3065 2.633137  312.6788 2.630002  -0.3722229     3.721602 
1 1 1 14 11 2  o 232.7699 1.536232  541.9889       5.056861  547.5950       10.11372  536.3828       10.11372  233.9741 2.161291  231.5657 2.183770  2.408447       3.072463 
1 1 1 14 11 3  o 102.1608 1.406099  104.8047       2.019513  91.70206       4.039027  117.9073       4.039027  95.74805 2.109195  108.5735 1.860042  -12.82547      2.812199 
1 1 1 14 11 4  o 177.0164 1.356167  313.5577       3.392782  326.6765       6.785565  300.4390       6.785565  180.7219 1.877350  173.3109 1.957628  7.411026       2.712333 
1 1 1 14 11 5  o 158.3958 1.327097  250.9528       2.972723  252.5846       5.945447  249.3210       5.945447  158.9109 1.870686  157.8807 1.882892  1.030197       2.654194 
1 1 1 14 11 6  o 199.8957 1.424028  399.8799       4.022871  382.7059       8.045741  417.0537       8.045741  195.6000 2.056683  204.1914 1.970147  -8.591446      2.848056 
1 1 1 14 11 7  o 91.93645 1.529946  84.60954       1.987201  80.23123       3.974402  88.98784       3.974402  89.55529 2.218966  94.31760 2.106925  -4.762314      3.059892 
1 1 1 14 11 8  o 321.8118 1.980865  1036.301       9.015107  1033.926       18.03021  1038.676       18.03021  321.4428 2.804576  322.1808 2.798151  -0.7380066     3.961729 
1 1 1 14 11 9  o 377.4721 2.203425  1426.180       11.76165  1406.874       23.52329  1445.487       23.52329  374.9147 3.137152  380.0294 3.094931  -5.114685      4.406849 
1 1 1 14 11 10 f 214.9670 1.552172  462.4039       4.717583  450.5616       9.435166  474.2463       9.435166  212.2125 2.223047  217.7214 2.166798  -5.508926      3.104344 
1 1 1 14 11 11 o 116.2035 1.347091  135.0974       2.213387  137.9732       4.426773  132.2216       4.426773  117.4409 1.884682  114.9661 1.925251  2.474785       2.694182 
1 1 1 14 11 12 o 167.6415 1.550350  281.6009       3.667436  259.9841       7.334872  303.2178       7.334872  161.1942 2.275167  174.0889 2.106646  -12.89471      3.100700 
1 1 1 14 11 13 o 37.42693 3.082971  14.03966       1.631767  14.15275       3.263534  13.92656       3.263534  37.57802 4.342344  37.27585 4.377544  0.3021660      6.165943 
1 1 1 14 11 14 o 289.8270 1.947943  840.9576       7.981117  814.1062       15.96223  867.8091       15.96223  285.1947 2.798480  294.4594 2.710431  -9.264648      3.895886 
1 1 1 14 11 15 f 151.7887 1.507533  230.7738       3.231221  216.1687       6.462442  245.3790       6.462442  146.9777 2.198444  156.5997 2.063364  -9.622009      3.015066 
1 1 1 14 11 16 o 82.42583 1.871296  68.01721       2.181074  66.82166       4.362149  69.21276       4.362149  81.70061 2.669594  83.15106 2.623027  -1.450455      3.742593 
1 1 1 14 11 17 o 34.23235 7.486573  11.60008       4.135963  16.02686       8.271927  7.173312       8.271927  39.02029 10.40550  29.44441 10.76664  9.575882       14.97315 
1 1 1 14 11 18 o 153.8894 2.442404  237.2363       5.315359  235.5237       10.63072  238.9488       10.63072  153.3330 3.466547  154.4458 3.441569  -1.112839      4.884808 
1 1 1 14 11 19 o 204.9864 2.223850  420.8989       6.446287  427.1351       12.89257  414.6627       12.89257  206.5076 3.121574  203.4653 3.168249  3.042267       4.447699 
1 1 1 14 11 20 o 144.3890 2.721753  209.0600       5.557701  208.2199       11.11540  209.9001       11.11540  144.0981 3.856888  144.6799 3.841377  -0.5818481     5.443507 
1 1 1 14 11 21 o 144.9706 2.940376  211.6935       5.993915  237.6563       11.98783  185.7306       11.98783  153.9251 3.894047  136.0160 4.406771  17.90906       5.880751 
1 1 1 14 11 22 o 69.08510 4.633616  48.61372       4.459085  39.03315       8.918171  58.19430       8.918171  62.15120 7.174577  76.01899 5.865752  -13.86779      9.267233 
1 1 1 14 11 23 f 61.34184 5.691579  39.55015       4.620646  27.56232       9.241293  51.53798       9.241293  51.22865 9.368060  71.45504 6.466509  -20.22639      11.38316 
1 1 1 14 11 24 f 84.77348 5.106258  73.21947       6.074697  62.91188       12.14939  83.52708       12.14939  78.69399 7.719389  90.85298 6.686293  -12.15899      10.21252 
1 1 1 14 11 25 o 83.66898 6.214516  71.91083       7.302560  81.42678       14.60512  62.39489       14.60512  89.35564 8.172467  77.98232 9.364380  11.37333       12.42903 
1 1 1 14 11 26 o 74.89212 7.474532  58.24277       7.916492  58.45279       15.83298  58.03273       15.83298  75.03233 10.55077  74.75190 10.59036  0.2804337      14.94906 
1 1 1 14 11 27 o 38.88890 13.66855  14.92824       13.21570  14.92824       13.21570  ?              ?         38.88890 13.66855  ?        ?         ?              ?        
1 1 1 14 11 28 o 55.79302 12.31814  34.54176       13.37726  34.54176       13.37726  ?              ?         55.79302 12.31814  ?        ?         ?              ?        
1 1 1 14 11 29 o 82.57699 7.786831  70.44063       12.86026  70.44063       12.86026  ?              ?         82.57699 7.786831  ?        ?         ?              ?        
1 1 1 14 11 30 o 54.17887 14.81644  34.57407       16.51154  34.57407       16.51154  ?              ?         54.17887 14.81644  ?        ?         ?              ?        
1 1 1 14 11 31 o 88.76620 10.33802  84.91650       18.35334  84.91650       18.35334  ?              ?         88.76620 10.33802  ?        ?         ?              ?        
1 1 1 14 11 32 o 86.59286 10.61615  82.23458       18.38565  82.23458       18.38565  ?              ?         86.59286 10.61615  ?        ?         ?              ?        
1 1 1 14 11 33 o 47.02105 17.66744  28.49937       22.52161  28.49937       22.52161  ?              ?         47.02105 17.66744  ?        ?         ?              ?        
1 1 1 14 12 0  o 259.2046 3.410751  672.4818       17.67478  672.4818       17.67478  672.4818       17.67478  259.2046 3.410751  259.2046 3.410751  0.000000       0.000000 
1 1 1 14 12 1  o 347.5577 2.048406  1208.897       10.06525  1174.355       20.13051  1243.439       20.13051  342.5885 2.938001  352.5269 2.855173  -9.938446      4.096812 
1 1 1 14 12 2  o 105.7934 1.362578  112.0588       2.035670  105.1116       4.071339  119.0059       4.071339  102.5100 1.985825  109.0767 1.866273  -6.566696      2.725156 
1 1 1 14 12 3  o 136.6091 1.237893  186.6838       2.391104  182.5640       4.782208  190.8036       4.782208  135.1012 1.769861  138.1170 1.731217  -3.015762      2.475787 
1 1 1 14 12 4  o 105.7855 1.350960  112.5919       2.003357  95.45028       4.006714  129.7335       4.006714  97.68342 2.050867  113.8876 1.759066  -16.20415      2.701920 
1 1 1 14 12 5  o 56.79958 2.157285  32.53840       1.712547  38.25766       3.425095  26.81914       3.425095  61.83418 2.769581  51.76498 3.308313  10.06920       4.314570 
1 1 1 14 12 6  o 195.2108 1.360542  381.7203       3.748217  353.3018       7.496434  410.1389       7.496434  187.9319 1.994455  202.4898 1.851065  -14.55791      2.721083 
1 1 1 14 12 7  o 247.0193 1.595769  610.5231       5.573857  622.2363       11.14771  598.8099       11.14771  249.3902 2.234994  244.6484 2.278313  4.741791       3.191537 
1 1 1 14 12 8  o 250.6040 1.650360  628.3918       5.848510  619.0051       11.69702  637.7785       11.69702  248.7312 2.351338  252.4769 2.316454  -3.745621      3.300720 
1 1 1 14 12 9  o 411.2948 2.399850  1693.596       13.95888  1687.893       27.91775  1699.299       27.91775  410.6015 3.399617  411.9881 3.388175  -1.386627      4.799700 
1 1 1 14 12 10 o 178.4150 1.376727  318.4530       3.473563  321.8943       6.947125  315.0118       6.947125  179.3794 1.936433  177.4507 1.957481  1.928787       2.753453 
1 1 1 14 12 11 o 94.56139 2.248249  89.55330       3.005036  86.24129       6.010072  92.86530       6.010072  92.81014 3.237832  96.31263 3.120085  -3.502487      4.496497 
1 1 1 14 12 12 o 34.80345 3.545397  12.14939       1.744860  11.95552       3.489719  12.34327       3.489719  34.52493 5.053913  35.08198 4.973664  -0.5570526     7.090795 
1 1 1 14 12 13 o 235.7363 1.914587  556.2709       6.381662  568.7919       12.76332  543.7499       12.76332  238.3920 2.676961  233.0806 2.737964  5.311447       3.829173 
1 1 1 14 12 14 o 93.14005 1.987324  86.85522       2.617289  88.63239       5.234579  85.07806       5.234579  94.09409 2.781567  92.18601 2.839139  1.908073       3.974648 
1 1 1 14 12 15 o 77.23286 1.894082  59.72913       2.067982  61.65170       4.135963  57.80655       4.135963  78.47753 2.635126  75.98820 2.721451  2.489334       3.788164 
1 1 1 14 12 16 o 43.25189 3.683999  19.09652       2.197231  14.24969       4.394461  23.94335       4.394461  37.64886 5.836114  48.85492 4.497460  -11.20606      7.367997 
1 1 1 14 12 17 o 85.48810 3.007112  73.28410       3.635124  74.57659       7.270248  71.99161       7.270248  86.24404 4.214928  84.73215 4.290136  1.511887       6.014224 
1 1 1 14 12 18 o 136.3601 2.170156  186.2314       4.184432  182.7579       8.368864  189.7050       8.368864  135.0864 3.097596  137.6338 3.040265  -2.547348      4.340312 
1 1 1 14 12 19 o 172.5733 2.579567  298.8880       6.284725  278.6928       12.56945  319.0831       12.56945  166.7221 3.769582  178.4245 3.522346  -11.70236      5.159134 
1 1 1 14 12 20 o 41.79226 8.345406  18.35334       5.234579  13.99119       10.46916  22.71549       10.46916  37.41293 12.19825  46.17159 11.39236  -8.758667      16.69081 
1 1 1 14 12 21 o 126.3114 2.939742  160.1232       5.250735  162.8212       10.50147  157.4251       10.50147  127.3794 4.122122  125.2434 4.192426  2.136032       5.879483 
1 1 1 14 12 22 o 141.7673 3.292434  202.1129       6.591691  189.8019       13.18338  214.4238       13.18338  137.4253 4.796562  146.1092 4.511482  -8.683914      6.584867 
1 1 1 14 12 23 o 67.52711 6.908828  46.85271       6.559380  41.16576       13.11876  52.53966       13.11876  63.31625 10.35971  71.73798 9.143524  -8.421734      13.81766 
1 1 1 14 12 24 o 48.16526 7.872966  25.05812       5.315359  31.37516       10.63072  18.74108       10.63072  54.42151 10.14485  41.90901 12.04228  12.51250       15.74593 
1 1 1 14 12 25 o 123.3528 3.871232  153.5961       6.753253  153.5153       13.50651  153.6769       13.50651  123.3200 5.476202  123.3855 5.473296  -0.6548309E-01 7.742465 
1 1 1 14 12 26 o 136.6173 4.369352  189.5111       8.433488  179.9144       16.86698  199.1079       16.86698  133.1051 6.335962  140.1296 6.018349  -7.024536      8.738704 
1 1 1 14 12 27 o 45.67213 13.97688  23.03861       13.95888  23.03861       13.95888  ?              ?         45.67213 13.97688  ?        ?         ?              ?        
1 1 1 14 12 28 o 25.07601 11.43108  -6.559380      12.76332  -6.559380      12.76332  ?              ?         25.07601 11.43108  ?        ?         ?              ?        
1 1 1 14 12 29 o 45.85170 14.75790  24.10491       15.34830  24.10491       15.34830  ?              ?         45.85170 14.75790  ?        ?         ?              ?        
1 1 1 14 12 30 o 60.48767 15.26736  43.87999       18.48259  43.87999       18.48259  ?              ?         60.48767 15.26736  ?        ?         ?              ?        
1 1 1 14 12 31 o 26.16673 12.55980  -20.42132      18.96727  -20.42132      18.96727  ?              ?         26.16673 12.55980  ?        ?         ?              ?        
1 1 1 14 12 32 o 26.41009 12.60132  -16.83466      18.38565  -16.83466      18.38565  ?              ?         26.41009 12.60132  ?        ?         ?              ?        
1 1 1 14 12 33 o 40.24237 17.08740  14.50818       23.97566  14.50818       23.97566  ?              ?         40.24237 17.08740  ?        ?         ?              ?        
1 1 1 14 13 0  o 216.8795 2.921331  470.7890       12.66639  470.7890       12.66639  470.7890       12.66639  216.8795 2.921331  216.8795 2.921331  0.000000       0.000000 
1 1 1 14 13 1  o 215.3542 1.464195  463.9550       4.459085  458.6396       8.918171  469.2703       8.918171  214.1201 2.082516  216.5884 2.058784  -2.468216      2.928389 
1 1 1 14 13 2  o 53.21187 2.367176  28.38628       1.777172  30.63198       3.554343  26.14058       3.554343  55.32202 3.212413  51.10172 3.477714  4.220299       4.734353 
1 1 1 14 13 3  o 226.9729 1.470410  515.5251       4.717583  533.9270       9.435166  497.1234       9.435166  231.0266 2.042009  222.9191 2.116276  8.107483       2.940820 
1 1 1 14 13 4  o 100.0037 1.576520  100.0548       2.229543  101.0080       4.459085  99.10156       4.459085  100.4803 2.218886  99.52711 2.240136  0.9531708      3.153041 
1 1 1 14 13 5  o 117.8501 1.426015  139.0072       2.374948  145.1142       4.749896  132.9001       4.749896  120.4411 1.971875  115.2591 2.060530  5.182014       2.852030 
1 1 1 14 13 6  o 104.0189 1.528579  108.3428       2.245699  101.9773       4.491398  114.7084       4.491398  100.9591 2.224364  107.0787 2.097241  -6.119568      3.057158 
1 1 1 14 13 7  f 140.9282 1.452231  198.8009       2.891943  189.4788       5.783886  208.1230       5.783886  137.6208 2.101386  144.2355 2.005014  -6.614761      2.904463 
1 1 1 14 13 8  o 173.0609 1.375043  299.9058       3.360470  281.2778       6.720941  318.5338       6.720941  167.6789 2.004110  178.4428 1.883220  -10.76384      2.750086 
1 1 1 14 13 9  o 180.7098 1.507831  327.1935       3.845154  302.4423       7.690307  351.9446       7.690307  173.8615 2.211618  187.5581 2.050113  -13.69662      3.015662 
1 1 1 14 13 10 o 90.82310 1.598480  82.57386       2.051826  79.16492       4.103651  85.98280       4.103651  88.94642 2.306811  92.69980 2.213409  -3.753380      3.196960 
1 1 1 14 13 11 o 333.3857 2.086979  1112.623       9.839069  1126.695       19.67814  1098.551       19.67814  335.4962 2.932692  331.2753 2.970058  4.220917       4.173958 
1 1 1 14 13 12 o 122.9401 1.583272  151.4635       2.746538  163.1767       5.493076  139.7503       5.493076  127.7038 2.150709  118.1763 2.324103  9.527557       3.166544 
1 1 1 14 13 13 o 274.3012 1.974417  753.3270       7.657995  768.5461       15.31599  738.1079       15.31599  277.0754 2.763867  271.5271 2.820343  5.548309       3.948835 
1 1 1 14 13 14 o 130.4767 1.746847  170.6893       3.215065  184.7612       6.430130  156.6173       6.430130  135.8692 2.366294  125.0842 2.570322  10.78503       3.493695 
1 1 1 14 13 15 o 88.51253 1.807964  78.45406       2.261855  81.49140       4.523710  75.41670       4.523710  90.22830 2.506813  86.79675 2.605921  3.431549       3.615928 
1 1 1 14 13 16 o 106.3953 2.870752  113.5774       4.313681  120.3630       8.627361  106.7919       8.627361  109.5842 3.936408  103.2065 4.179660  6.377693       5.741504 
1 1 1 14 13 17 o 151.5563 2.520294  230.3053       5.396140  242.4709       10.79228  218.1398       10.79228  155.5698 3.468629  147.5427 3.657340  8.027084       5.040587 
1 1 1 14 13 18 o 29.85792 6.497983  6.430130       3.748217  16.99622       7.496434  -4.135963      7.496434  40.10625 9.483212  19.60959 8.886158  20.49666       12.99597 
1 1 1 14 13 19 o 73.51436 4.127297  54.88230       4.232900  44.59085       8.465800  65.17374       8.465800  66.51475 6.363852  80.51397 5.257349  -13.99922      8.254594 
1 1 1 14 13 20 o 81.85281 3.903486  68.00105       4.459085  80.58666       8.918171  55.41545       8.918171  89.54077 4.979950  74.16486 6.012396  15.37591       7.806972 
1 1 1 14 13 21 o 138.4443 2.888328  192.3546       5.654637  189.6727       11.30927  195.0365       11.30927  137.4758 4.113189  139.4129 4.056036  -1.937180      5.776656 
1 1 1 14 13 22 o 199.7567 2.339584  400.1222       6.607848  390.4931       13.21570  409.7512       13.21570  197.3465 3.348348  202.1669 3.268512  -4.820374      4.679167 
1 1 1 14 13 23 o 159.9141 3.243866  257.9646       7.302560  229.7075       14.60512  286.2216       14.60512  151.0790 4.833603  168.7491 4.327466  -17.67014      6.487733 
1 1 1 14 13 24 o 131.7771 4.167353  175.9077       7.738775  192.8070       15.47755  159.0084       15.47755  138.1892 5.600131  125.3650 6.172994  12.82415       8.334705 
1 1 1 14 13 25 o 50.50919 7.168575  28.28934       5.590013  52.28116       11.18003  4.297524       11.18003  71.50091 7.818101  29.51746 12.01795  41.98344       14.33715 
1 1 1 14 13 26 o 69.55056 7.365504  50.55246       7.237936  48.14520       14.47587  52.95972       14.47587  67.81998 10.67228  71.28114 10.15407  -3.461166      14.73101 
1 1 1 14 13 27 o 99.61791 6.731831  103.9161       9.451323  94.41630       18.90265  113.4159       18.90265  94.84980 9.964516  104.3860 9.054203  -9.536224      13.46366 
1 1 1 14 13 28 o 37.43548 13.31263  14.15275       12.56945  14.15275       12.56945  ?              ?         37.43548 13.31263  ?        ?         ?              ?        
1 1 1 14 13 29 o 31.44001 13.81897  -0.2584977     16.73773  -0.2584977     16.73773  ?              ?         31.44001 13.81897  ?        ?         ?              ?        
1 1 1 14 13 30 o 33.09216 13.93666  5.460764       15.73605  5.460764       15.73605  ?              ?         33.09216 13.93666  ?        ?         ?              ?        
1 1 1 14 13 31 o 52.05979 17.15750  34.99413       20.71213  34.99413       20.71213  ?              ?         52.05979 17.15750  ?        ?         ?              ?        
1 1 1 14 13 32 o 101.0647 8.888160  110.0231       17.96559  110.0231       17.96559  ?              ?         101.0647 8.888160  ?        ?         ?              ?        
1 1 1 14 14 0  o 46.44885 5.264070  22.42468       4.782208  22.42468       4.782208  22.42468       4.782208  46.44885 5.264070  46.44885 5.264070  0.000000       0.000000 
1 1 1 14 14 1  o 62.62550 2.048729  39.32397       1.809484  35.96350       3.618968  42.68444       3.618968  59.94251 3.018699  65.30849 2.770672  -5.365974      4.097459 
1 1 1 14 14 2  o 52.75863 2.403133  28.03085       1.777172  32.31221       3.554343  23.74948       3.554343  56.81614 3.127935  48.70112 3.649139  8.115017       4.806266 
1 1 1 14 14 3  o 199.5542 1.443577  398.5550       4.071339  415.0181       8.142678  382.0919       8.142678  203.6791 1.998898  195.4292 2.083281  8.249924       2.887153 
1 1 1 14 14 4  o 254.4158 1.603078  647.6176       5.767730  652.3513       11.53546  642.8838       11.53546  255.3461 2.258790  253.4855 2.275369  1.860626       3.206156 
1 1 1 14 14 5  o 186.9518 1.382584  349.9090       3.651280  369.1024       7.302560  330.7155       7.302560  192.0851 1.900866  181.8186 2.008200  10.26656       2.765169 
1 1 1 14 14 6  o 132.1322 1.357492  174.6637       2.536509  176.8124       5.073017  172.5149       5.073017  132.9453 1.907934  131.3191 1.931561  1.626221       2.714984 
1 1 1 14 14 7  o 248.5668 1.623104  618.4073       5.703105  639.6849       11.40621  597.1297       11.40621  252.8469 2.255557  244.2868 2.334594  8.560120       3.246208 
1 1 1 14 14 8  o 202.2232 1.497099  409.1695       4.281368  405.4213       8.562737  412.9178       8.562737  201.2964 2.126898  203.1499 2.107492  -1.853500      2.994197 
1 1 1 14 14 9  o 113.5523 1.438998  129.0227       2.310323  125.8561       4.620646  132.1893       4.620646  112.1580 2.059883  114.9466 2.009909  -2.788666      2.877995 
1 1 1 14 14 10 o 66.60526 1.955991  44.41314       1.841796  43.07218       3.683592  45.75409       3.683592  65.59862 2.807675  67.61191 2.724071  -2.013290      3.911982 
1 1 1 14 14 11 o 68.58138 2.182189  47.09505       2.116450  46.82039       4.232900  47.36971       4.232900  68.38113 3.095079  68.78161 3.077058  -0.4004745     4.364379 
1 1 1 14 14 12 o 239.8054 1.891435  575.7067       6.413974  566.9178       12.82795  584.4957       12.82795  237.9728 2.695255  241.6379 2.654375  -3.665024      3.782870 
1 1 1 14 14 13 o 60.80339 2.164079  37.06211       1.857952  34.67101       3.715904  39.45321       3.715904  58.83713 3.157789  62.76965 2.959953  -3.932522      4.328158 
1 1 1 14 14 14 o 106.7513 1.530737  114.0621       2.310323  111.0248       4.620646  117.0995       4.620646  105.3286 2.193443  108.1739 2.135750  -2.845253      3.061473 
1 1 1 14 14 15 o 183.0438 1.733263  335.9178       4.475242  308.1616       8.950483  363.6740       8.950483  175.4620 2.550548  190.6257 2.347660  -15.16368      3.466526 
1 1 1 14 14 16 o 99.68746 3.180917  99.82859       4.475242  107.1796       8.950483  92.47756       8.950483  103.3745 4.329154  96.00043 4.661689  7.374069       6.361833 
1 1 1 14 14 17 o 114.9331 3.103380  132.6255       5.040706  126.9224       10.08141  138.3286       10.08141  112.4520 4.482540  117.4141 4.293100  -4.962112      6.206760 
1 1 1 14 14 18 o 196.3547 2.618191  386.5833       7.270248  389.3622       14.54050  383.8045       14.54050  197.0623 3.689314  195.6471 3.716001  1.415207       5.236382 
1 1 1 14 14 19 o 65.39021 5.835407  43.36299       5.396140  43.78305       10.79228  42.94293       10.79228  65.71141 8.211877  65.06902 8.292948  0.6423874      11.67081 
1 1 1 14 14 20 o 167.6377 2.501500  281.7948       5.929292  288.1926       11.85858  275.3970       11.85858  169.5459 3.497159  165.7295 3.577693  3.816452       5.003000 
1 1 1 14 14 21 o 65.91896 5.466093  44.09001       5.089174  46.62653       10.17835  41.55351       10.17835  67.84293 7.501407  63.99500 7.952456  3.847923       10.93219 
1 1 1 14 14 22 o 123.0285 3.529262  152.4006       6.139321  155.8418       12.27864  148.9593       12.27864  124.4270 4.934073  121.6299 5.047542  2.797112       7.058524 
1 1 1 14 14 23 o 94.56784 5.007175  90.84579       6.688628  95.87035       13.37726  85.82124       13.37726  97.22443 6.879577  91.91126 7.277267  5.313164       10.01435 
1 1 1 14 14 24 o 114.6839 4.225486  133.1748       6.850189  137.6824       13.70038  128.6673       13.70038  116.6491 5.872477  112.7186 6.077246  3.930428       8.450972 
1 1 1 14 14 25 o 71.00821 6.371027  52.02267       6.397818  51.89342       12.79564  52.15191       12.79564  70.91720 9.021533  71.09921 8.998438  -0.1820145     12.74205 
1 1 1 14 14 26 o 129.3022 4.180921  169.9946       7.641840  164.2107       15.28368  175.7784       15.28368  127.0656 6.014089  131.5388 5.809572  -4.473152      8.361841 
1 1 1 14 14 27 o 129.0913 5.387582  172.4018       9.774444  193.9056       19.54889  150.8980       19.54889  137.4202 7.112817  120.7624 8.093949  16.65780       10.77516 
1 1 1 14 14 28 f 30.36348 13.52383  -2.617289      16.67310  -2.617289      16.67310  ?              ?         30.36348 13.52383  ?        ?         ?              ?        
1 1 1 14 14 29 o 130.5672 4.901186  176.7801       8.998951  197.7184       17.99790  155.8418       17.99790  138.5854 6.493434  122.5490 7.343147  16.03644       9.802371 
1 1 1 14 14 30 o 27.75255 12.93326  -10.21066      17.51322  -10.21066      17.51322  ?              ?         27.75255 12.93326  ?        ?         ?              ?        
1 1 1 14 14 31 o 35.44196 15.67660  3.360470       21.93999  3.360470       21.93999  ?              ?         35.44196 15.67660  ?        ?         ?              ?        
1 1 1 14 14 32 o 47.83112 17.35447  30.24423       21.45531  30.24423       21.45531  ?              ?         47.83112 17.35447  ?        ?         ?              ?        
1 1 1 14 14 33 o 33.05505 15.02580  0.3877466      21.71381  0.3877466      21.71381  ?              ?         33.05505 15.02580  ?        ?         ?              ?        
1 1 1 14 15 0  o 56.96997 4.361094  33.05539       4.911457  33.05539       4.911457  33.05539       4.911457  56.96997 4.361094  56.96997 4.361094  0.000000       0.000000 
1 1 1 14 15 1  o 365.7324 2.115959  1339.422       10.93768  1392.883       21.87537  1285.962       21.87537  373.0410 2.932032  358.4236 3.051608  14.61740       4.231917 
1 1 1 14 15 2  o 251.9280 1.664296  635.0804       5.929292  641.9791       11.85858  628.1818       11.85858  253.2971 2.340844  250.5588 2.366427  2.738342       3.328593 
1 1 1 14 15 3  o 153.1207 1.351656  234.6998       2.924255  246.3160       5.848510  223.0835       5.848510  156.9139 1.863605  149.3275 1.958283  7.586334       2.703312 
1 1 1 14 15 4  o 166.4447 1.372678  278.0789       3.215065  310.0034       6.430130  246.1544       6.430130  176.0348 1.826380  156.8546 2.049711  19.18022       2.745356 
1 1 1 14 15 5  o 200.8995 1.478510  403.8219       4.200588  400.9623       8.401175  406.6815       8.401175  200.1878 2.098323  201.6112 2.083509  -1.423416      2.957021 
1 1 1 14 15 6  o 201.7894 1.506567  407.5216       4.297524  421.1897       8.595049  393.8536       8.595049  205.1761 2.094554  198.4027 2.166062  6.773438       3.013135 
1 1 1 14 15 7  o 164.5986 1.364074  271.5357       3.166597  248.4163       6.333194  294.6551       6.333194  157.5756 2.009573  171.6215 1.845105  -14.04593      2.728149 
1 1 1 14 15 8  o 304.0758 1.953729  925.5026       8.401175  914.9849       16.80235  936.0203       16.80235  302.3463 2.778660  305.8052 2.747231  -3.458893      3.907458 
1 1 1 14 15 9  o 126.9882 1.962737  161.5126       3.522031  154.0646       7.044063  168.9606       7.044063  124.0557 2.839073  129.9208 2.710907  -5.865097      3.925475 
1 1 1 14 15 10 o 196.0487 1.582843  385.2262       4.378305  415.5028       8.756610  354.9497       8.756610  203.7704 2.148646  188.3270 2.324842  15.44337       3.165687 
1 1 1 14 15 11 o 62.48148 2.240079  39.42090       1.954889  32.31221       3.909778  46.52959       3.909778  56.79284 3.442140  68.17011 2.867663  -11.37727      4.480158 
1 1 1 14 15 12 o 218.3493 1.737340  477.2675       5.363828  466.9115       10.72766  487.6236       10.72766  215.9778 2.483508  220.7207 2.430142  -4.742874      3.474681 
1 1 1 14 15 13 o 248.5994 1.850089  619.2798       6.494755  580.3920       12.98951  658.1675       12.98951  240.7780 2.697404  256.4208 2.532851  -15.64275      3.700178 
1 1 1 14 15 14 f 117.2840 1.763421  137.6985       2.924255  141.0105       5.848510  134.3865       5.848510  118.6960 2.463652  115.8721 2.523694  2.823929       3.526841 
1 1 1 14 15 15 o 83.70979 2.359347  70.44062       2.778851  62.26563       5.557701  78.61562       5.557701  78.82686 3.525259  88.59273 3.136657  -9.765869      4.718693 
1 1 1 14 15 16 o 172.0746 2.073004  296.7231       5.040706  283.1842       10.08141  310.2619       10.08141  168.1406 2.997911  176.0086 2.863897  -7.867996      4.146008 
1 1 1 14 15 17 o 112.7206 3.020444  127.5201       4.814519  125.6299       9.629039  129.4104       9.629039  111.8821 4.303207  113.5591 4.239661  -1.676949      6.040887 
1 1 1 14 15 18 o 160.0667 2.305383  256.7852       5.218422  253.9417       10.43684  259.6286       10.43684  159.1785 3.278346  160.9550 3.242163  -1.776443      4.610767 
1 1 1 14 15 19 o 134.4196 3.068011  181.7239       5.816198  197.2014       11.63240  166.2464       11.63240  140.1768 4.149187  128.6625 4.520509  11.51436       6.136021 
1 1 1 14 15 20 o 136.3026 3.454181  187.1362       6.640160  202.9853       13.28032  171.2870       13.28032  142.1165 4.672335  130.4886 5.088689  11.62791       6.908362 
1 1 1 14 15 21 o 119.2514 3.102999  143.2077       5.218422  130.8968       10.43684  155.5187       10.43684  114.0896 4.573967  124.4132 4.194430  -10.32352      6.205999 
1 1 1 14 15 22 o 98.93578 3.750984  98.85922       5.234579  107.0181       10.46916  90.70039       10.46916  103.0591 5.079202  94.81247 5.520981  8.246613       7.501968 
1 1 1 14 15 23 o 131.4835 4.177761  175.0514       7.754931  186.7969       15.50986  163.3059       15.50986  135.9501 5.704250  127.0170 6.105428  8.933060       8.355521 
1 1 1 14 15 24 o 80.03961 6.568788  66.30466       7.415653  60.90853       14.83131  71.70080       14.83131  76.66869 9.672335  83.41053 8.890548  -6.741837      13.13758 
1 1 1 14 15 25 o 90.40477 6.764190  85.22345       8.627361  91.76669       17.25472  78.68024       17.25472  94.02362 9.175738  86.78592 9.940969  7.237701       13.52838 
1 1 1 14 15 26 o 56.26580 12.22947  35.25262       13.37726  35.25262       13.37726  ?              ?         56.26580 12.22947  ?        ?         ?              ?        
1 1 1 14 15 27 o 46.18423 15.09267  24.42803       16.02686  24.42803       16.02686  ?              ?         46.18423 15.09267  ?        ?         ?              ?        
1 1 1 14 15 28 o 34.95475 14.64381  6.624004       17.22241  6.624004       17.22241  ?              ?         34.95475 14.64381  ?        ?         ?              ?        
1 1 1 14 15 29 o 40.37169 14.14912  18.22409       14.15275  18.22409       14.15275  ?              ?         40.37169 14.14912  ?        ?         ?              ?        
1 1 1 14 15 30 o 45.14376 16.53485  24.46035       19.51658  24.46035       19.51658  ?              ?         45.14376 16.53485  ?        ?         ?              ?        
1 1 1 14 15 31 f 39.14763 15.66984  15.83298       18.57952  15.83298       18.57952  ?              ?         39.14763 15.66984  ?        ?         ?              ?        
1 1 1 14 15 32 o 40.62001 16.99223  17.93328       23.13554  17.93328       23.13554  ?              ?         40.62001 16.99223  ?        ?         ?              ?        
1 1 1 14 16 0  o 260.3692 3.389259  678.7180       17.64247  678.7180       17.64247  678.7180       17.64247  260.3692 3.389259  260.3692 3.389259  0.000000       0.000000 
1 1 1 14 16 1  o 134.1449 1.371117  180.0275       2.601133  179.5267       5.202266  180.5283       5.202266  133.9582 1.941749  134.3316 1.936352  -0.3733673     2.742235 
1 1 1 14 16 2  o 152.6828 1.376796  233.2296       2.972723  235.8145       5.945447  230.6446       5.945447  153.5293 1.936258  151.8363 1.957848  1.693024       2.753592 
1 1 1 14 16 3  o 244.6436 1.597945  599.0846       5.525389  622.4302       11.05078  575.7391       11.05078  249.4149 2.215340  239.8722 2.303472  9.542694       3.195890 
1 1 1 14 16 4  o 243.0266 1.632181  591.2327       5.606169  567.1440       11.21234  615.3215       11.21234  238.0706 2.354835  247.9826 2.260711  -9.912003      3.264362 
1 1 1 14 16 5  o 158.0531 1.447280  250.1288       3.231221  264.0231       6.462442  236.2346       6.462442  162.4486 1.989073  153.6577 2.102870  8.790863       2.894559 
1 1 1 14 16 6  o 139.4076 1.469792  194.7134       2.891943  180.5283       5.783886  208.8985       5.783886  134.3200 2.153025  144.4953 2.001410  -10.17525      2.939585 
1 1 1 14 16 7  o 179.7461 1.436449  323.2837       3.651280  326.8058       7.302560  319.7617       7.302560  180.7258 2.020343  178.7663 2.042487  1.959457       2.872897 
1 1 1 14 16 8  o 303.5314 1.881900  922.2875       8.078053  928.9115       16.15611  915.6635       16.15611  304.6225 2.651824  302.4402 2.670959  2.182312       3.763800 
1 1 1 14 16 9  o 238.8351 1.688743  570.9730       5.703105  582.3954       11.40621  559.5506       11.40621  241.2263 2.364214  236.4438 2.412035  4.782547       3.377487 
1 1 1 14 16 10 o 140.0073 1.543536  196.2806       3.053504  186.7646       6.107008  205.7965       6.107008  136.6089 2.235215  143.4057 2.129277  -6.796738      3.087071 
1 1 1 14 16 11 o 359.2145 2.422447  1293.506       12.29480  1357.598       24.58959  1229.415       24.58959  368.1355 3.339748  350.2935 3.509856  17.84204       4.844895 
1 1 1 14 16 12 f 161.9402 1.686842  263.2799       3.845154  292.5548       7.690307  234.0051       7.690307  170.9790 2.248904  152.9014 2.514792  18.07758       3.373685 
1 1 1 14 16 13 o 108.9582 1.690279  118.9251       2.601133  111.8972       5.202266  125.9530       5.202266  105.7332 2.460092  112.1833 2.318647  -6.450081      3.380558 
1 1 1 14 16 14 o 212.3440 1.755998  451.7570       5.266891  426.1658       10.53378  477.3483       10.53378  206.3181 2.552801  218.3699 2.411912  -12.05182      3.511996 
1 1 1 14 16 15 o 50.80695 3.396290  25.93055       2.439572  26.65758       4.879144  25.20353       4.879144  51.52243 4.734972  50.09147 4.870235  1.430954       6.792580 
1 1 1 14 16 16 o 115.0573 2.710645  132.7709       4.410617  132.2862       8.821234  133.2556       8.821234  114.8466 3.840441  115.2679 3.826406  -0.4212418     5.421289 
1 1 1 14 16 17 o 211.3708 2.186132  448.0089       6.527067  422.8053       13.05413  473.2124       13.05413  205.4089 3.177598  217.3327 3.003260  -11.92386      4.372265 
1 1 1 14 16 18 o 210.4076 2.428800  444.0345       7.221780  424.2917       14.44356  463.7773       14.44356  205.7160 3.510557  215.0992 3.357419  -9.383102      4.857600 
1 1 1 14 16 19 o 82.82030 4.840808  69.45510       5.654637  63.65506       11.30927  75.25515       11.30927  79.31871 7.129009  86.32188 6.550643  -7.003166      9.681616 
1 1 1 14 16 20 o 32.74707 8.898686  6.947125       6.010072  12.69870       12.02014  1.195552       12.02014  36.85996 13.02748  28.63419 12.12565  8.225767       17.79737 
1 1 1 14 16 21 o 196.5844 2.777462  388.6998       7.706463  416.7306       15.41293  360.6689       15.41293  203.7138 3.782985  189.4549 4.067703  14.25893       5.554924 
1 1 1 14 16 22 o 169.4387 2.656478  288.4026       6.365506  287.7403       12.73101  289.0650       12.73101  169.2432 3.761159  169.6341 3.752491  -0.3909302     5.312957 
1 1 1 14 16 23 o 80.03015 6.866883  66.38544       7.771087  65.30298       15.54217  67.46790       15.54217  79.35387 9.792953  80.70643 9.628833  -1.352554      13.73377 
1 1 1 14 16 24 o 166.6499 3.684983  281.2132       8.675831  266.7050       17.35166  295.7214       17.35166  162.2970 5.345650  171.0028 5.073502  -8.705795      7.369966 
1 1 1 14 16 25 o 52.84515 13.29948  31.56903       14.05581  31.56903       14.05581  ?              ?         52.84515 13.29948  ?        ?         ?              ?        
1 1 1 14 16 26 o 38.63302 14.04372  14.96055       14.05581  14.96055       14.05581  ?              ?         38.63302 14.04372  ?        ?         ?              ?        
1 1 1 14 16 27 o 65.69343 12.28473  48.43601       15.54217  48.43601       15.54217  ?              ?         65.69343 12.28473  ?        ?         ?              ?        
1 1 1 14 16 28 o 31.21431 13.63561  1.098615       16.09148  1.098615       16.09148  ?              ?         31.21431 13.63561  ?        ?         ?              ?        
1 1 1 14 16 29 o 61.10807 13.80777  44.65548       16.47923  44.65548       16.47923  ?              ?         61.10807 13.80777  ?        ?         ?              ?        
1 1 1 14 16 30 o 119.4559 7.776727  150.9627       18.57952  150.9627       18.57952  ?              ?         119.4559 7.776727  ?        ?         ?              ?        
1 1 1 14 16 31 o 98.24531 11.77438  110.5401       23.13554  110.5401       23.13554  ?              ?         98.24531 11.77438  ?        ?         ?              ?        
1 1 1 14 17 0  o 101.9328 3.288421  104.3038       6.688628  104.3038       6.688628  104.3038       6.688628  101.9328 3.288421  101.9328 3.288421  0.000000       0.000000 
1 1 1 14 17 1  o 343.9770 2.035948  1184.582       9.903693  1195.520       19.80739  1173.644       19.80739  345.5669 2.865927  342.3871 2.892543  3.179779       4.071897 
1 1 1 14 17 2  o 43.20592 3.305205  18.72493       2.019513  18.87033       4.039027  18.57952       4.039027  43.37419 4.656026  43.03765 4.692434  0.3365402      6.610410 
1 1 1 14 17 3  o 159.1150 1.343302  253.3924       3.021192  262.7306       6.042384  244.0541       6.042384  162.0494 1.864365  156.1806 1.934423  5.868851       2.686605 
1 1 1 14 17 4  o 120.7767 1.494578  145.9704       2.552665  147.6991       5.105330  144.2417       5.105330  121.4924 2.101091  120.0610 2.126139  1.431320       2.989156 
1 1 1 14 17 5  o 147.7162 1.441287  219.3999       2.988880  188.8972       5.977760  249.9027       5.977760  137.3914 2.175449  158.0410 1.891206  -20.64957      2.882575 
1 1 1 14 17 6  o 102.5809 1.697111  105.4994       2.455728  114.1914       4.911457  96.80740       4.911457  106.8176 2.298993  98.34425 2.497074  8.473297       3.394223 
1 1 1 14 17 7  o 224.7699 1.551451  505.8639       4.927613  529.4357       9.855226  482.2921       9.855226  230.0135 2.142315  219.5264 2.244656  10.48706       3.102901 
1 1 1 14 17 8  o 98.61663 1.830855  97.37286       2.552665  100.0709       5.105330  94.67479       5.105330  99.98460 2.553058  97.24866 2.624884  2.735931       3.661711 
1 1 1 14 17 9  o 206.6465 1.697775  427.5068       4.959925  414.6303       9.919850  440.3831       9.919850  203.5309 2.436940  209.7620 2.364548  -6.231155      3.395551 
1 1 1 14 17 10 o 154.5870 1.537193  239.1427       3.360470  236.7516       6.720941  241.5338       6.720941  153.8136 2.184768  155.3604 2.163017  -1.546768      3.074387 
1 1 1 14 17 11 o 354.8283 2.486429  1261.630       12.47251  1300.502       24.94503  1222.759       24.94503  360.3058 3.461647  349.3508 3.570198  10.95505       4.972857 
1 1 1 14 17 12 o 45.06579 3.153434  20.42132       2.003357  18.54721       4.006714  22.29543       4.006714  42.98648 4.660435  47.14509 4.249344  -4.158607      6.306868 
1 1 1 14 17 13 o 94.16908 2.185141  88.87474       2.908099  92.63913       5.816198  85.11037       5.816198  96.16782 3.023984  92.17036 3.155135  3.997459       4.370281 
1 1 1 14 17 14 o 87.49060 2.076295  76.67688       2.568821  75.61058       5.137642  77.74319       5.137642  86.88122 2.956705  88.09998 2.915802  -1.218765      4.152590 
1 1 1 14 17 15 o 23.70823 5.775319  5.153798       2.358792  4.394461       4.717583  5.913135       4.717583  22.67640 8.146574  24.74005 8.188442  -2.063652      11.55064 
1 1 1 14 17 16 o 51.58976 5.815278  27.41691       4.135963  24.88040       8.271927  29.95342       8.271927  48.76957 8.802685  54.40995 7.601484  -5.640385      11.63056 
1 1 1 14 17 17 o 212.8839 2.297155  454.2774       6.914814  463.5187       13.82963  445.0361       13.82963  215.0544 3.215379  210.7134 3.281620  4.341003       4.594310 
1 1 1 14 17 18 o 144.5256 2.691303  209.7870       5.493076  197.0399       10.98615  222.5342       10.98615  140.1156 3.920389  148.9356 3.688223  -8.820007      5.382606 
1 1 1 14 17 19 o 100.3168 3.878884  101.5735       5.493076  94.61015       10.98615  108.5367       10.98615  96.84619 5.671959  103.7875 5.292620  -6.941284      7.757767 
1 1 1 14 17 20 o 49.78812 8.547972  26.99685       6.155477  16.89929       12.31095  37.09442       12.31095  40.53729 13.22780  59.03896 10.83035  -18.50167      17.09594 
1 1 1 14 17 21 o 80.94231 6.085055  67.29018       6.930970  59.74528       13.86194  74.83508       13.86194  76.28164 9.086027  85.60298 8.096646  -9.321342      12.17011 
1 1 1 14 17 22 o 84.56947 5.079208  72.94482       6.074697  72.99329       12.14939  72.89635       12.14939  84.59813 7.180650  84.54082 7.185518  0.5731201E-01  10.15842 
1 1 1 14 17 23 o 88.92850 5.487828  81.16829       6.898657  78.45406       13.79731  83.88251       13.79731  87.40243 7.892982  90.45457 7.626654  -3.052147      10.97566 
1 1 1 14 17 24 o 72.55147 8.150262  54.41376       11.82627  54.41376       11.82627  ?              ?         72.55147 8.150262  ?        ?         ?              ?        
1 1 1 14 17 25 o 138.8358 4.353702  196.8945       8.546581  192.5485       17.09316  201.2404       17.09316  137.2707 6.226079  140.4010 6.087265  -3.130310      8.707403 
1 1 1 14 17 26 o 67.11623 8.930650  47.30508       11.98783  47.30508       11.98783  ?              ?         67.11623 8.930650  ?        ?         ?              ?        
1 1 1 14 17 27 o 53.02264 14.79971  33.63702       16.28536  33.63702       16.28536  ?              ?         53.02264 14.79971  ?        ?         ?              ?        
1 1 1 14 17 28 o 38.26571 15.35429  13.44188       17.90097  13.44188       17.90097  ?              ?         38.26571 15.35429  ?        ?         ?              ?        
1 1 1 14 17 29 o 92.87668 9.167284  92.92992       17.02854  92.92992       17.02854  ?              ?         92.87668 9.167284  ?        ?         ?              ?        
1 1 1 14 17 30 f 96.62992 11.51978  105.9194       22.26311  105.9194       22.26311  ?              ?         96.62992 11.51978  ?        ?         ?              ?        
1 1 1 14 18 0  o 216.8089 3.168518  470.7243       13.73269  470.7243       13.73269  470.7243       13.73269  216.8089 3.168518  216.8089 3.168518  0.000000       0.000000 
1 1 1 14 18 1  o 112.0465 1.621775  125.6784       2.568821  129.7335       5.137642  121.6232       5.137642  113.8561 2.256200  110.2369 2.330273  3.619186       3.243549 
1 1 1 14 18 2  o 101.3074 1.647233  103.2214       2.342635  117.6165       4.685271  88.82628       4.685271  108.4121 2.160861  94.20279 2.486801  14.20932       3.294465 
1 1 1 14 18 3  o 85.06688 1.873052  72.60555       2.245699  79.48805       4.491398  65.72305       4.491398  89.11223 2.520079  81.02154 2.771731  8.090691       3.746104 
1 1 1 14 18 4  o 66.75504 2.309460  45.51176       2.116450  32.99077       4.232900  58.03273       4.232900  57.37674 3.688690  76.13335 2.779925  -18.75661      4.618920 
1 1 1 14 18 5  o 273.8423 1.781478  750.6773       6.898657  740.2728       13.79731  761.0818       13.79731  271.9426 2.536807  275.7421 2.501852  -3.799469      3.562955 
1 1 1 14 18 6  o 69.61694 2.256612  48.66219       2.213387  53.50903       4.426773  43.81536       4.426773  73.09801 3.027971  66.13586 3.346727  6.962143       4.513224 
1 1 1 14 18 7  f 204.3216 1.963144  418.0393       5.670794  430.1725       11.34159  405.9060       11.34159  207.2908 2.735671  201.3525 2.816352  5.938293       3.926287 
1 1 1 14 18 8  o 185.1055 1.555271  342.8810       4.071339  341.3463       8.142678  344.4159       8.142678  184.6910 2.204406  185.5201 2.194554  -0.8291626     3.110543 
1 1 1 14 18 9  o 115.1452 1.763435  133.0779       2.859631  119.1028       5.719262  147.0529       5.719262  109.0767 2.621669  121.2136 2.359166  -12.13689      3.526870 
1 1 1 14 18 10 o 235.3525 1.762339  554.5745       5.864666  566.8531       11.72933  542.2959       11.72933  237.9611 2.464548  232.7440 2.519793  5.217133       3.524678 
1 1 1 14 18 11 o 237.1859 1.753245  563.2180       5.880823  567.2410       11.76165  559.1952       11.76165  238.0340 2.470582  236.3379 2.488312  1.696091       3.506490 
1 1 1 14 18 12 o 258.4440 1.689033  668.7820       6.171633  686.8608       12.34327  650.7034       12.34327  261.9416 2.356111  254.9464 2.420757  6.995224       3.378065 
1 1 1 14 18 13 o 87.42291 2.218644  77.11309       2.714226  89.92488       5.428452  64.30131       5.428452  94.75039 2.864607  80.09543 3.388740  14.65496       4.437288 
1 1 1 14 18 14 o 54.44370 3.084857  29.75955       2.374948  29.27486       4.749896  30.24423       4.749896  53.99858 4.398167  54.88882 4.326833  -0.8902435     6.169713 
1 1 1 14 18 15 o 37.27562 6.526025  10.67919       4.766051  29.50105       9.532103  -8.142678      9.532103  53.88077 8.845552  20.67048 9.597510  33.21029       13.05205 
1 1 1 14 18 16 o 257.8758 2.188461  666.4232       7.981117  665.0823       15.96223  667.7643       15.96223  257.6158 3.098070  258.1358 3.091829  -0.5199890     4.376922 
1 1 1 14 18 17 o 103.2294 3.413855  107.2927       4.976081  100.4264       9.952163  114.1590       9.952163  99.90368 4.980878  106.5552 4.669955  -6.651543      6.827710 
1 1 1 14 18 18 o 107.8578 3.222456  117.8103       4.862988  98.16450       9.725976  137.4562       9.725976  98.75047 4.924521  116.9650 4.157642  -18.21458      6.444912 
1 1 1 14 18 19 o 157.1513 3.116299  248.6748       6.914814  232.5833       13.82963  264.7663       13.82963  152.0315 4.548276  162.2710 4.261274  -10.23950      6.232597 
1 1 1 14 18 20 o 174.9473 2.837942  307.9839       7.011751  289.4205       14.02350  326.5472       14.02350  169.6418 4.133268  180.2527 3.889957  -10.61084      5.675885 
1 1 1 14 18 21 o 51.06122 7.629613  28.77403       5.670794  45.39866       11.34159  12.14939       11.34159  66.44968 8.533966  35.67276 12.64972  30.77692       15.25923 
1 1 1 14 18 22 o 81.96580 5.357993  69.45510       6.123165  82.52539       12.24633  56.38481       12.24633  89.93881 6.808146  73.99278 8.275354  15.94603       10.71599 
1 1 1 14 18 23 o 127.0007 4.667705  165.0346       8.368864  176.0369       16.73773  154.0323       16.73773  131.3323 6.372283  122.6691 6.822308  8.663170       9.335410 
1 1 1 14 18 24 o 108.2774 5.995826  123.5619       8.966640  94.15779       17.93328  152.9660       17.93328  94.69923 9.468546  121.8555 7.358419  -27.15628      11.99165 
1 1 1 14 18 25 o 86.45901 6.234021  78.47021       7.609527  73.44566       15.21905  83.49476       15.21905  83.55328 9.107394  89.36475 8.515131  -5.811478      12.46804 
1 1 1 14 18 26 o 123.2949 5.294815  158.2491       9.208981  145.7604       18.41796  170.7377       18.41796  118.2304 7.789013  128.3595 7.174367  -10.12910      10.58963 
1 1 1 14 18 27 o 109.1480 8.570369  126.4377       18.70877  126.4377       18.70877  ?              ?         109.1480 8.570369  ?        ?         ?              ?        
1 1 1 14 18 28 o 28.73867 13.08095  -4.685271      16.57616  -4.685271      16.57616  ?              ?         28.73867 13.08095  ?        ?         ?              ?        
1 1 1 14 18 29 o 34.91707 14.50401  9.596727       16.67310  9.596727       16.67310  ?              ?         34.91707 14.50401  ?        ?         ?              ?        
1 1 1 14 19 0  o 158.6251 2.925343  252.0353       9.273605  252.0353       9.273605  252.0353       9.273605  158.6251 2.925343  158.6251 2.925343  0.000000       0.000000 
1 1 1 14 19 1  o 150.4268 1.481066  226.4440       3.150441  230.1276       6.300881  222.7604       6.300881  151.6512 2.077426  149.2024 2.111521  2.448761       2.962132 
1 1 1 14 19 2  o 129.2925 1.493331  167.2803       2.730382  169.1868       5.460764  165.3739       5.460764  130.0298 2.099813  128.5553 2.123897  1.474503       2.986662 
1 1 1 14 19 3  f 56.31221 2.670277  31.87600       2.116450  35.44650       4.232900  28.30550       4.232900  59.48248 3.558106  53.14194 3.982636  6.340542       5.340553 
1 1 1 14 19 4  f 105.1311 1.727786  110.6209       2.568821  110.2170       5.137642  111.0248       5.137642  104.9390 2.447919  105.3232 2.438990  -0.3841858     3.455572 
1 1 1 14 19 5  o 108.7487 1.815752  118.7635       2.778851  105.2409       5.557701  132.2862       5.557701  102.5314 2.710244  114.9661 2.417104  -12.43477      3.631503 
1 1 1 14 19 6  o 192.3620 1.520623  370.3465       4.135963  378.5053       8.271927  362.1876       8.271927  194.4827 2.126649  190.2413 2.174062  4.241379       3.041247 
1 1 1 14 19 7  o 162.9971 1.657075  266.2526       3.812841  284.7353       7.625682  247.7701       7.625682  168.6667 2.260577  157.3275 2.423506  11.33922       3.314150 
1 1 1 14 19 8  o 275.9921 1.750919  762.5682       6.834033  763.8607       13.66807  761.2758       13.66807  276.2262 2.474071  275.7579 2.478273  0.4683228      3.501837 
1 1 1 14 19 9  o 125.6412 1.818576  158.0552       3.231221  159.3961       6.462442  156.7142       6.462442  126.1748 2.560909  125.1075 2.582756  1.067284       3.637153 
1 1 1 14 19 10 o 112.7533 1.976150  127.3424       3.150441  130.3798       6.300881  124.3051       6.300881  114.1002 2.761117  111.4064 2.827881  2.693794       3.952301 
1 1 1 14 19 11 o 151.6587 1.706355  230.6284       3.651280  248.7071       7.302560  212.5497       7.302560  157.6190 2.316523  145.6984 2.506054  11.92062       3.412710 
1 1 1 14 19 12 o 189.6006 1.626844  359.8773       4.362149  359.6349       8.724298  360.1196       8.724298  189.5366 2.301481  189.6645 2.299929  -0.1278381     3.253688 
1 1 1 14 19 13 o 103.9672 2.088510  108.3105       3.069660  111.6710       6.139321  104.9501       6.139321  105.5833 2.907336  102.3510 2.999149  3.232239       4.177020 
1 1 1 14 19 14 o 146.2891 1.873148  214.8439       3.861310  193.8733       7.722619  235.8145       7.722619  139.1216 2.775493  153.4566 2.516222  -14.33507      3.746296 
1 1 1 14 19 15 o 187.3923 2.377577  352.0900       6.300881  351.9770       12.60176  352.2031       12.60176  187.3621 3.362943  187.4225 3.361861  -0.6033325E-01 4.755155 
1 1 1 14 19 16 o 118.7198 2.858511  141.5760       4.798364  144.7910       9.596727  138.3609       9.596727  120.0738 3.996179  117.3657 4.088387  2.708107       5.717023 
1 1 1 14 19 17 f 29.00978 7.082403  5.250735       4.152120  -4.232900      8.304239  14.73437       8.304239  20.72253 9.373564  37.29703 10.61970  -16.57450      14.16481 
1 1 1 14 19 18 o 75.04491 6.051287  58.71129       6.220101  75.12590       12.44020  42.29669       12.44020  85.98143 7.234238  64.10838 9.702477  21.87305       12.10257 
1 1 1 14 19 19 o 267.2316 2.359797  716.9435       8.918171  719.2699       17.83634  714.6169       17.83634  267.6669 3.331817  266.7963 3.342689  0.8705750      4.719594 
1 1 1 14 19 20 o 50.17210 8.643356  27.06148       6.720941  42.19975       13.44188  11.92321       13.44188  63.59753 10.56793  36.74666 13.68025  26.85087       17.28671 
1 1 1 14 19 21 o 26.71622 7.500741  -9.968318      5.703105  14.60512       11.40621  -34.54176      11.40621  37.68708 12.73247  15.74536 7.932756  21.94173       15.00148 
1 1 1 14 19 22 o 77.59576 7.828645  62.10407       12.14939  62.10407       12.14939  ?              ?         77.59576 7.828645  ?        ?         ?              ?        
1 1 1 14 19 23 o 108.6511 5.484899  122.1402       8.417332  128.9581       16.83466  115.3223       16.83466  111.7886 7.529686  105.5136 7.977486  6.275032       10.96980 
1 1 1 14 19 24 o 88.89433 8.287575  82.42847       14.73437  82.42847       14.73437  ?              ?         88.89433 8.287575  ?        ?         ?              ?        
1 1 1 14 19 25 o 116.0057 4.687716  138.7325       7.690307  137.5854       15.38061  139.8796       15.38061  115.5112 6.657626  116.5001 6.601118  -0.9888229     9.375433 
1 1 1 14 19 26 o 37.68378 14.22368  14.57281       14.63743  14.57281       14.63743  ?              ?         37.68378 14.22368  ?        ?         ?              ?        
1 1 1 14 19 27 o 48.69150 15.75763  29.69492       17.48091  29.69492       17.48091  ?              ?         48.69150 15.75763  ?        ?         ?              ?        
1 1 1 14 19 28 o 40.51366 15.85797  18.28871       18.64415  18.28871       18.64415  ?              ?         40.51366 15.85797  ?        ?         ?              ?        
1 1 1 14 19 29 o 41.24764 16.07962  20.67982       19.12883  20.67982       19.12883  ?              ?         41.24764 16.07962  ?        ?         ?              ?        
1 1 1 14 20 0  o 92.30405 4.077857  85.82124       7.496434  85.82124       7.496434  85.82124       7.496434  92.30405 4.077857  92.30405 4.077857  0.000000       0.000000 
1 1 1 14 20 1  o 79.20463 2.209679  62.89573       2.471884  59.19597       4.943769  66.59548       4.943769  76.86906 3.215708  81.54019 3.031492  -4.671127      4.419357 
1 1 1 14 20 2  o 151.4012 1.456336  229.4005       3.118129  231.3555       6.236257  227.4457       6.236257  152.0468 2.050769  150.7556 2.068333  1.291199       2.912671 
1 1 1 14 20 3  f 239.8660 1.586194  575.9329       5.379983  586.8867       10.75997  564.9790       10.75997  242.1494 2.221763  237.5827 2.264468  4.566650       3.172388 
1 1 1 14 20 4  o 96.64481 1.929217  93.60847       2.633445  88.18002       5.266891  99.03693       5.266891  93.83636 2.806423  99.45325 2.647923  -5.616898      3.858433 
1 1 1 14 20 5  o 175.0896 1.533342  306.8368       3.796685  309.2279       7.593370  304.4457       7.593370  175.7725 2.160000  174.4068 2.176913  1.365646       3.066684 
1 1 1 14 20 6  o 187.5048 1.606077  352.4616       4.249056  380.0240       8.498112  324.8993       8.498112  194.8545 2.180630  180.1550 2.358556  14.69952       3.212153 
1 1 1 14 20 7  o 154.6476 1.670360  239.4982       3.651280  248.3517       7.302560  230.6446       7.302560  157.5101 2.318124  151.7852 2.405558  5.724976       3.340720 
1 1 1 14 20 8  o 77.30432 2.267024  60.24612       2.455728  50.89174       4.911457  69.60050       4.911457  71.25396 3.446445  83.35469 2.946119  -12.10073      4.534049 
1 1 1 14 20 9  o 120.8094 1.929541  146.1966       3.295846  142.5292       6.591691  149.8640       6.591691  119.2915 2.762850  122.3273 2.694286  -3.035728      3.859082 
1 1 1 14 20 10 o 155.3853 1.779213  241.7600       3.909778  242.2447       7.819556  241.2753       7.819556  155.5412 2.513660  155.2293 2.518711  0.3119202      3.558425 
1 1 1 14 20 11 o 158.2974 1.725171  250.9205       3.861310  245.1528       7.722619  256.6882       7.722619  156.4756 2.467675  160.1192 2.411522  -3.643600      3.450342 
1 1 1 14 20 12 o 94.44754 2.312670  89.47252       3.085816  94.15779       6.171633  84.78725       6.171633  96.92789 3.183621  91.96719 3.355345  4.960709       4.625341 
1 1 1 14 20 13 o 161.2159 1.669022  260.6303       3.796685  240.4675       7.593370  280.7931       7.593370  154.9625 2.450067  167.4692 2.267094  -12.50670      3.338045 
1 1 1 14 20 14 f 73.00258 3.106806  53.65443       3.198909  49.14688       6.397818  58.16198       6.397818  69.91532 4.575405  76.08983 4.204122  -6.174507      6.213612 
1 1 1 14 20 15 o 44.80227 8.104408  21.58456       5.283047  14.89593       10.56609  28.27319       10.56609  38.11409 12.24253  51.49045 10.62290  -13.37636      16.20882 
1 1 1 14 20 16 o 189.3150 2.021542  359.2795       5.412295  360.2812       10.82459  358.2779       10.82459  189.5796 2.854894  189.0505 2.862884  0.5290985      4.043083 
1 1 1 14 20 17 o 30.95136 7.985601  5.105330       5.218422  15.99454       10.43684  -5.783886      10.43684  39.01771 12.11530  22.88501 10.40667  16.13270       15.97120 
1 1 1 14 20 18 o 127.6894 3.847501  166.8603       6.817877  130.3152       13.63575  203.4054       13.63575  113.3793 6.013336  141.9996 4.801336  -28.62032      7.695001 
1 1 1 14 20 19 o 80.27494 6.055103  68.06568       6.575536  45.94797       13.15107  90.18339       13.15107  66.49872 9.888214  94.05116 6.991446  -27.55244      12.11021 
1 1 1 14 20 20 o 56.31071 7.866973  34.52560       6.042384  35.38188       12.08477  33.66933       12.08477  57.08375 10.97677  55.53768 11.27242  1.546070       15.73395 
1 1 1 14 20 21 o 87.85851 5.551952  79.77886       6.882501  85.82124       13.76500  73.73647       13.76500  91.29721 7.538567  84.41980 8.152710  6.877411       11.10390 
1 1 1 14 20 22 o 112.1347 5.469862  130.2667       8.659673  121.8494       17.31935  138.6840       17.31935  108.3815 7.989994  115.8879 7.472455  -7.506454      10.93972 
1 1 1 14 20 23 o 83.04543 8.910179  72.41167       14.79899  72.41167       14.79899  ?              ?         83.04543 8.910179  ?        ?         ?              ?        
1 1 1 14 20 24 o 94.04984 8.090951  92.54218       15.21905  92.54218       15.21905  ?              ?         94.04984 8.090951  ?        ?         ?              ?        
1 1 1 14 20 25 o 40.08860 13.68848  18.28871       13.18338  18.28871       13.18338  ?              ?         40.08860 13.68848  ?        ?         ?              ?        
1 1 1 14 20 26 o 160.4023 5.175051  271.2287       11.60008  317.0797       23.20017  225.3777       23.20017  174.6948 6.640199  146.1098 7.939292  28.58502       10.35010 
1 1 1 14 20 27 o 52.83609 15.62150  36.06043       17.64247  36.06043       17.64247  ?              ?         52.83609 15.62150  ?        ?         ?              ?        
1 1 1 14 20 28 o 26.71812 12.58484  -11.60008      17.61016  -11.60008      17.61016  ?              ?         26.71812 12.58484  ?        ?         ?              ?        
1 1 1 14 20 29 f 38.20242 15.31128  16.86698       17.77172  16.86698       17.77172  ?              ?         38.20242 15.31128  ?        ?         ?              ?        
1 1 1 14 21 0  o 193.9310 3.009060  376.6958       11.66471  376.6958       11.66471  376.6958       11.66471  193.9310 3.009060  193.9310 3.009060  0.000000       0.000000 
1 1 1 14 21 1  o 185.2393 1.511741  343.5596       3.958246  330.8771       7.916492  356.2422       7.916492  181.8160 2.177062  188.6626 2.098056  -6.846588      3.023481 
1 1 1 14 21 2  o 112.1259 1.885402  125.9207       2.988880  129.2812       5.977760  122.5602       5.977760  113.6244 2.630491  110.6274 2.701754  2.997055       3.770803 
1 1 1 14 21 3  o 48.31989 3.853285  23.95951       2.552665  17.25472       5.105330  30.66429       5.105330  41.38198 6.168543  55.25781 4.619555  -13.87583      7.706570 
1 1 1 14 21 4  o 143.2791 1.540523  205.6349       3.118129  216.6857       6.236257  194.5842       6.236257  147.1354 2.119223  139.4227 2.236457  7.712769       3.081047 
1 1 1 14 21 5  o 134.1178 1.635911  180.1083       3.101973  175.1645       6.203945  185.0520       6.203945  132.2747 2.345099  135.9609 2.281519  -3.686157      3.271822 
1 1 1 14 21 6  o 211.3606 1.572919  447.2010       4.701427  451.5632       9.402855  442.8389       9.402855  212.3925 2.213556  210.3286 2.235277  2.063843       3.145838 
1 1 1 14 21 7  o 164.9390 1.728599  272.7959       4.022871  294.0735       8.045741  251.5183       8.045741  171.3891 2.347215  158.4888 2.538267  12.90028       3.457198 
1 1 1 14 21 8  o 64.20476 2.814300  41.73123       2.520353  49.63156       5.040706  33.83089       5.040706  70.35722 3.582224  58.05231 4.341521  12.30491       5.628599 
1 1 1 14 21 9  o 129.4881 1.800686  167.9589       3.295846  161.8519       6.591691  174.0659       6.591691  127.1300 2.592500  131.8463 2.499764  -4.716278      3.601372 
1 1 1 14 21 10 o 143.0848 1.678444  205.1341       3.392782  194.2610       6.785565  216.0072       6.785565  139.2853 2.435851  146.8843 2.309833  -7.599030      3.356889 
1 1 1 14 21 11 o 193.5458 1.670425  375.0963       4.572178  373.6262       9.144357  376.5666       9.144357  193.1660 2.366969  193.9256 2.357697  -0.7595978     3.340850 
1 1 1 14 21 12 o 24.72609 6.287923  5.283047       2.811163  5.073017       5.622325  5.493076       5.622325  24.47808 8.883614  24.97409 8.901311  -0.4960098     12.57585 
1 1 1 14 21 13 o 86.24516 2.596235  74.65737       3.166597  74.47965       6.333194  74.83508       6.333194  86.14213 3.676014  86.34819 3.667242  -0.2060623     5.192470 
1 1 1 14 21 14 o 44.50557 5.088711  21.34221       2.956567  30.21192       5.913135  12.47251       5.913135  54.73105 5.401993  34.28009 8.625450  20.45096       10.17742 
1 1 1 14 21 15 o 138.0686 2.861379  191.9022       5.573857  207.0567       11.14771  176.7478       11.14771  143.5566 3.882689  132.5806 4.204127  10.97603       5.722757 
1 1 1 14 21 16 o 86.41354 3.719070  75.46517       4.539866  71.37768       9.079732  79.55267       9.079732  84.04846 5.401486  88.77861 5.113694  -4.730148      7.438139 
1 1 1 14 21 17 o 75.10016 5.963673  58.93748       6.155477  74.47965       12.31095  43.39531       12.31095  85.44779 7.203786  64.75253 9.506157  20.69527       11.92735 
1 1 1 14 21 18 o 121.3944 4.233031  149.7994       7.254092  139.5888       14.50818  160.0101       14.50818  117.1888 6.190089  125.6000 5.775553  -8.411140      8.466063 
1 1 1 14 21 19 o 24.78895 7.856985  -4.814520      5.800042  -10.01679      11.60008  0.3877466      11.60008  22.31820 10.44670  27.25970 11.73863  -4.941498      15.71397 
1 1 1 14 21 20 o 112.5169 3.758186  128.5218       5.977760  132.6416       11.95552  124.4020       11.95552  114.3476 5.227707  110.6861 5.400640  3.661514       7.516371 
1 1 1 14 21 21 o 146.7349 3.783816  219.1253       7.851869  220.3693       15.70374  217.8813       15.70374  147.1588 5.335642  146.3110 5.366560  0.8478088      7.567632 
1 1 1 14 21 22 o 76.56384 9.706683  62.16870       14.86362  62.16870       14.86362  ?              ?         76.56384 9.706683  ?        ?         ?              ?        
1 1 1 14 21 23 o 30.83920 12.98828  4.135963       13.66807  4.135963       13.66807  ?              ?         30.83920 12.98828  ?        ?         ?              ?        
1 1 1 14 21 24 o 79.25500 8.398607  66.53085       13.31263  66.53085       13.31263  ?              ?         79.25500 8.398607  ?        ?         ?              ?        
1 1 1 14 21 25 o 162.4891 4.844489  275.0739       11.13156  278.7252       22.26311  271.4226       22.26311  163.6126 6.803606  161.3655 6.898350  2.247086       9.688977 
1 1 1 14 21 26 o 54.39061 15.68199  38.32228       17.99790  38.32228       17.99790  ?              ?         54.39061 15.68199  ?        ?         ?              ?        
1 1 1 14 21 27 o 41.64020 16.39136  20.87369       20.00126  20.87369       20.00126  ?              ?         41.64020 16.39136  ?        ?         ?              ?        
1 1 1 14 21 28 o 35.80404 15.22775  11.30927       19.09652  11.30927       19.09652  ?              ?         35.80404 15.22775  ?        ?         ?              ?        
1 1 1 14 22 0  o 303.5853 3.683880  923.3215       22.36005  923.3215       22.36005  923.3215       22.36005  303.5853 3.683880  303.5853 3.683880  0.000000       0.000000 
1 1 1 14 22 1  o 57.94616 3.455465  34.41251       2.746538  43.97693       5.493076  24.84809       5.493076  66.19901 4.148911  49.69331 5.526978  16.50570       6.910930 
1 1 1 14 22 2  o 261.2342 1.701152  683.2418       6.284725  680.9799       12.56945  685.5036       12.56945  260.8013 2.409776  261.6671 2.401802  -0.8658447     3.402304 
1 1 1 14 22 3  o 113.4303 2.004232  128.8773       3.215065  129.3458       6.430130  128.4087       6.430130  113.6368 2.829247  113.2237 2.839568  0.4130554      4.008464 
1 1 1 14 22 4  o 81.00914 2.753243  65.88460       3.150441  69.60050       6.300881  62.16870       6.300881  83.30265 3.781921  78.71564 4.002306  4.587013       5.506486 
1 1 1 14 22 5  o 134.0860 1.765743  180.1729       3.344314  170.0269       6.688628  190.3189       6.688628  130.3026 2.566576  137.8694 2.425712  -7.566803      3.531485 
1 1 1 14 22 6  o 271.6176 1.648776  738.6572       6.333194  732.3887       12.66639  744.9258       12.66639  270.4637 2.341606  272.7715 2.321795  -2.307831      3.297552 
1 1 1 14 22 7  o 59.69060 3.216049  35.80193       2.714226  34.92950       5.428452  36.67436       5.428452  58.95980 4.603519  60.42139 4.492161  -1.461590      6.432099 
1 1 1 14 22 8  o 59.52084 3.272086  35.67268       2.746538  32.60302       5.493076  38.74234       5.493076  56.94219 4.823380  62.09948 4.422804  -5.157291      6.544172 
1 1 1 14 22 9  o 133.6930 1.700787  179.0258       3.215065  183.0810       6.430130  174.9706       6.430130  135.2096 2.377837  132.1764 2.432404  3.033203       3.401573 
1 1 1 14 22 10 o 193.8725 1.691429  376.4857       4.636803  368.9085       9.273605  384.0630       9.273605  191.9183 2.416029  195.8267 2.367810  -3.908356      3.382857 
1 1 1 14 22 11 o 90.92351 2.696239  83.15547       3.457407  76.06295       6.914814  90.24801       6.914814  87.02323 3.972970  94.82378 3.646139  -7.800545      5.392478 
1 1 1 14 22 12 o 63.65730 3.488179  41.27885       3.085816  32.53840       6.171633  50.01931       6.171633  56.79205 5.433536  70.52254 4.375646  -13.73048      6.976359 
1 1 1 14 22 13 o 153.0114 2.061944  234.8452       4.459085  244.3773       8.918171  225.3131       8.918171  156.1263 2.856076  149.8966 2.974774  6.229660       4.123888 
1 1 1 14 22 14 o 138.1221 2.390386  191.5468       4.669115  193.1624       9.338230  189.9312       9.338230  138.7070 3.366172  137.5373 3.394799  1.169678       4.780771 
1 1 1 14 22 15 o 55.21427 6.214353  31.85984       4.733739  29.11330       9.467479  34.60638       9.467479  52.34162 9.384023  58.08692 8.149406  -5.745300      12.42871 
1 1 1 14 22 16 o 44.35796 9.523169  21.45531       6.510911  23.42635       13.02182  19.48426       13.02182  46.11718 13.35291  42.59874 13.58171  3.518440       19.04634 
1 1 1 14 22 17 o 116.7263 4.113289  138.4578       6.785565  132.7386       13.57113  144.1771       13.57113  114.2765 5.937850  119.1762 5.693725  -4.899719      8.226578 
1 1 1 14 22 18 o 110.7705 3.929370  124.6605       6.155477  124.4990       12.31095  124.8221       12.31095  110.6976 5.560626  110.8434 5.553309  -0.1458511     7.858740 
1 1 1 14 22 19 o 64.91451 7.715368  43.52455       10.01679  43.52455       10.01679  ?              ?         64.91451 7.715368  ?        ?         ?              ?        
1 1 1 14 22 20 o 38.93803 12.75049  16.57616       11.43852  16.57616       11.43852  ?              ?         38.93803 12.75049  ?        ?         ?              ?        
1 1 1 14 22 21 o 100.5086 6.343371  107.4220       8.869703  128.5380       17.73941  86.30592       17.73941  111.0132 7.989777  90.00398 9.854790  21.00918       12.68674 
1 1 1 14 22 22 f 68.21100 10.80058  50.56861       14.73437  50.56861       14.73437  ?              ?         68.21100 10.80058  ?        ?         ?              ?        
1 1 1 14 22 23 o 54.26193 13.37667  35.05875       14.44356  35.05875       14.44356  ?              ?         54.26193 13.37667  ?        ?         ?              ?        
1 1 1 14 22 24 o 42.19592 15.40624  20.74444       16.93160  20.74444       16.93160  ?              ?         42.19592 15.40624  ?        ?         ?              ?        
1 1 1 14 22 25 o 53.89458 15.72851  37.70835       17.99790  37.70835       17.99790  ?              ?         53.89458 15.72851  ?        ?         ?              ?        
1 1 1 14 22 26 o 49.50892 16.66874  33.70164       19.54889  33.70164       19.54889  ?              ?         49.50892 16.66874  ?        ?         ?              ?        
1 1 1 14 22 27 o 53.81831 15.47281  39.45321       17.54553  39.45321       17.54553  ?              ?         53.81831 15.47281  ?        ?         ?              ?        
1 1 1 14 22 28 o 39.04959 15.29566  19.90433       17.35166  19.90433       17.35166  ?              ?         39.04959 15.29566  ?        ?         ?              ?        
1 1 1 14 23 0  o 78.74979 5.511670  63.13807       8.595049  63.13807       8.595049  63.13807       8.595049  78.74979 5.511670  78.74979 5.511670  0.000000       0.000000 
1 1 1 14 23 1  o 49.65897 4.853042  28.20856       2.859631  10.59841       5.719262  45.81872       5.719262  31.77019 8.734161  67.54776 4.233495  -35.77757      9.706083 
1 1 1 14 23 2  o 92.41402 2.350772  85.67583       3.069660  89.76333       6.139321  81.58834       6.139321  94.62553 3.244009  90.20251 3.403077  4.423027       4.701545 
1 1 1 14 23 3  o 133.8877 1.996932  179.6236       3.780529  183.2426       7.561058  176.0046       7.561058  135.2392 2.795438  132.5362 2.852450  2.702988       3.993863 
1 1 1 14 23 4  o 155.4418 1.697721  241.9700       3.732061  241.5984       7.464121  242.3416       7.464121  155.3223 2.402785  155.5613 2.399093  -0.2390594     3.395442 
1 1 1 14 23 5  o 111.6090 2.201743  124.9190       3.473563  129.3458       6.947125  120.4922       6.947125  113.5922 3.057925  109.6258 3.168562  3.966324       4.403486 
1 1 1 14 23 6  f 76.78404 2.783989  59.22829       3.021192  56.80487       6.042384  61.65170       6.042384  75.20597 4.017224  78.36212 3.855424  -3.156151      5.567978 
1 1 1 14 23 7  o 100.4626 2.327375  101.4442       3.295846  92.02518       6.591691  110.8632       6.591691  95.77480 3.441245  105.1504 3.134410  -9.375641      4.654750 
1 1 1 14 23 8  o 194.8094 1.638923  380.5086       4.507554  354.8851       9.015107  406.1322       9.015107  188.2328 2.394670  201.3860 2.238266  -13.15317      3.277847 
1 1 1 14 23 9  o 153.7356 1.695344  236.8485       3.683592  227.1226       7.367185  246.5745       7.367185  150.5724 2.446393  156.8988 2.347750  -6.326416      3.390689 
1 1 1 14 23 10 o 34.43790 5.978700  12.02014       3.312002  20.58288       6.624004  3.457407       6.624004  44.99260 7.361215  23.88319 9.422948  21.10941       11.95740 
1 1 1 14 23 11 o 29.13197 6.240996  7.657995       3.215065  14.76668       6.430130  0.5493076      6.430130  37.24209 8.768115  21.02184 8.883708  16.22025       12.48199 
1 1 1 14 23 12 o 46.24235 4.861171  24.18569       2.762694  10.01679       5.525389  38.35460       5.525389  30.78072 8.630030  61.70398 4.477335  -30.92326      9.722342 
1 1 1 14 23 13 o 87.32788 2.436390  76.67688       3.005036  72.18549       6.010072  81.16827       6.010072  84.75631 3.545501  89.89945 3.342664  -5.143143      4.872779 
1 1 1 14 23 14 o 66.06793 6.879584  45.46328       6.397818  40.58414       12.79564  50.34243       12.79564  62.37541 10.25696  69.76045 9.171125  -7.385044      13.75917 
1 1 1 14 23 15 o 123.8759 3.837223  155.5510       6.720941  151.9643       13.44188  159.1376       13.44188  122.4283 5.489697  125.3236 5.362868  -2.895363      7.674447 
1 1 1 14 23 16 o 69.50488 7.170932  51.99035       6.720941  63.62275       13.44188  40.35795       13.44188  78.31282 8.582171  60.69694 11.49067  17.61588       14.34186 
1 1 1 14 23 17 o 35.81888 10.14101  13.92656       7.593370  13.92656       7.593370  ?              ?         35.81888 10.14101  ?        ?         ?              ?        
1 1 1 14 23 18 o 34.52068 10.14650  12.95720       7.464121  12.95720       7.464121  ?              ?         34.52068 10.14650  ?        ?         ?              ?        
1 1 1 14 23 19 o 81.15982 8.599623  68.95426       13.95888  68.95426       13.95888  ?              ?         81.15982 8.599623  ?        ?         ?              ?        
1 1 1 14 23 20 o 75.71593 9.602006  61.03777       14.54050  61.03777       14.54050  ?              ?         75.71593 9.602006  ?        ?         ?              ?        
1 1 1 14 23 21 o 87.99829 5.756473  83.28473       6.882501  58.03273       13.76500  108.5367       13.76500  73.65029 9.344840  102.3463 6.724720  -28.69600      11.51295 
1 1 1 14 23 22 o 58.27110 12.95484  39.97021       14.70206  39.97021       14.70206  ?              ?         58.27110 12.95484  ?        ?         ?              ?        
1 1 1 14 23 23 o 40.69506 15.24259  18.77340       16.73773  18.77340       16.73773  ?              ?         40.69506 15.24259  ?        ?         ?              ?        
1 1 1 14 23 24 o 36.91611 14.12727  14.47587       14.60512  14.47587       14.60512  ?              ?         36.91611 14.12727  ?        ?         ?              ?        
1 1 1 14 23 25 o 33.52041 14.42893  7.173312       17.51322  7.173312       17.51322  ?              ?         33.52041 14.42893  ?        ?         ?              ?        
1 1 1 14 23 26 o 44.52628 15.18369  26.78683       16.22073  26.78683       16.22073  ?              ?         44.52628 15.18369  ?        ?         ?              ?        
1 1 1 14 24 0  o 223.7932 3.018861  501.7441       13.50651  501.7441       13.50651  501.7441       13.50651  223.7932 3.018861  223.7932 3.018861  0.000000       0.000000 
1 1 1 14 24 1  o 135.0983 1.729451  183.1295       3.295846  198.1708       6.591691  168.0882       6.591691  140.6651 2.343044  129.5315 2.544436  11.13362       3.458903 
1 1 1 14 24 2  o 57.40639 3.897394  33.33004       3.150441  36.86823       6.300881  29.79186       6.300881  60.48809 5.208366  54.32469 5.799281  6.163403       7.794789 
1 1 1 14 24 3  o 97.74709 2.327441  95.88650       3.215065  100.0386       6.430130  91.73438       6.430130  99.87099 3.219218  95.62317 3.362224  4.247826       4.654881 
1 1 1 14 24 4  f 65.82544 3.282116  43.62149       3.053504  41.87663       6.107008  45.36635       6.107008  64.50007 4.734110  67.15080 4.547235  -2.650734      6.564232 
1 1 1 14 24 5  o 130.1720 1.931744  170.3985       3.538188  190.0928       7.076375  150.7042       7.076375  137.7367 2.568805  122.6073 2.885789  15.12943       3.863487 
1 1 1 14 24 6  o 27.87568 5.924582  6.769409       2.972723  13.95888       5.945447  -0.4200588     5.945447  36.27279 8.361151  19.47858 8.396063  16.79421       11.84916 
1 1 1 14 24 7  o 34.83749 6.354487  12.90873       3.182753  15.44524       6.365506  10.37222       6.365506  38.13292 8.557656  31.54205 9.395987  6.590868       12.70897 
1 1 1 14 24 8  o 48.04794 4.782190  24.41188       3.021192  32.40915       6.042384  16.41460       6.042384  56.66184 5.331969  39.43404 7.940245  17.22780       9.564381 
1 1 1 14 24 9  o 255.4238 1.507536  653.5792       5.444608  667.7965       10.88922  639.3618       10.88922  258.2069 2.108622  252.6407 2.155079  5.566208       3.015071 
1 1 1 14 24 10 o 97.49844 2.355161  95.46643       3.247378  95.64416       6.494755  95.28872       6.494755  97.58958 3.327586  97.40731 3.333813  0.1822739      4.710323 
1 1 1 14 24 11 o 140.1781 1.939750  197.0883       3.845154  194.5518       7.690307  199.6249       7.690307  139.2733 2.760869  141.0828 2.725458  -1.809479      3.879500 
1 1 1 14 24 12 o 135.0049 2.136297  183.1941       4.071339  170.5116       8.142678  195.8766       8.142678  130.3078 3.124403  139.7019 2.914304  -9.394150      4.272594 
1 1 1 14 24 13 o 102.8020 2.683399  106.5334       3.893622  98.90769       7.787243  114.1590       7.787243  99.09310 3.929256  106.5109 3.655608  -7.417831      5.366798 
1 1 1 14 24 14 o 78.35132 5.420771  63.81663       5.913135  76.35376       11.82627  51.27948       11.82627  86.35191 6.847718  70.35072 8.405223  16.00118       10.84154 
1 1 1 14 24 15 o 82.48178 6.414909  71.02224       7.480277  73.05791       14.96055  68.98658       14.96055  83.71579 8.935325  81.24777 9.206748  2.468018       12.82982 
1 1 1 14 24 16 o 32.89806 10.82169  11.34159       8.239614  11.34159       8.239614  ?              ?         32.89806 10.82169  ?        ?         ?              ?        
1 1 1 14 24 17 o 57.80810 7.629756  34.63869       8.821234  34.63869       8.821234  ?              ?         57.80810 7.629756  ?        ?         ?              ?        
1 1 1 14 24 18 o 86.04919 4.618757  75.12590       7.948804  75.12590       7.948804  ?              ?         86.04919 4.618757  ?        ?         ?              ?        
1 1 1 14 24 19 o 135.3640 3.815731  187.9925       7.254092  163.0797       14.50818  212.9052       14.50818  126.1619 5.749828  144.5661 5.017837  -18.40424      7.631462 
1 1 1 14 24 20 o 80.40118 7.635859  67.82333       12.27864  67.82333       12.27864  ?              ?         80.40118 7.635859  ?        ?         ?              ?        
1 1 1 14 24 21 o 99.53903 7.206532  103.6253       14.34662  103.6253       14.34662  ?              ?         99.53903 7.206532  ?        ?         ?              ?        
1 1 1 14 24 22 o 68.67431 11.22176  52.99203       15.41293  52.99203       15.41293  ?              ?         68.67431 11.22176  ?        ?         ?              ?        
1 1 1 14 24 23 o 50.11596 14.73311  31.85984       15.73605  31.85984       15.73605  ?              ?         50.11596 14.73311  ?        ?         ?              ?        
1 1 1 14 24 24 o 37.73441 15.19252  15.41293       17.61016  15.41293       17.61016  ?              ?         37.73441 15.19252  ?        ?         ?              ?        
1 1 1 14 24 25 o 39.31558 15.65832  19.12883       18.45027  19.12883       18.45027  ?              ?         39.31558 15.65832  ?        ?         ?              ?        
1 1 1 14 25 0  o 169.1945 3.383305  287.1587       11.43852  287.1587       11.43852  287.1587       11.43852  169.1945 3.383305  169.1945 3.383305  0.000000       0.000000 
1 1 1 14 25 1  o 53.52417 4.606120  29.46874       3.408938  22.45699       6.817877  36.48049       6.817877  46.97409 7.257061  60.07425 5.674542  -13.10016      9.212239 
1 1 1 14 25 2  o 110.3441 2.164004  122.1563       3.376626  124.0466       6.753253  120.2661       6.753253  111.2007 3.036517  109.4876 3.084027  1.713074       4.328008 
1 1 1 14 25 3  o 150.9023 1.728037  228.3665       3.683592  215.8456       7.367185  240.8876       7.367185  146.7536 2.510052  155.0510 2.375729  -8.297409      3.456074 
1 1 1 14 25 4  o 124.4629 1.773307  155.3733       3.118129  147.2791       6.236257  163.4675       6.236257  121.2112 2.572475  127.7145 2.441483  -6.503311      3.546614 
1 1 1 14 25 5  o 86.63895 2.732584  75.54596       3.344314  71.41000       6.688628  79.68192       6.688628  84.25205 3.969416  89.02585 3.756566  -4.773796      5.465167 
1 1 1 14 25 6  o 49.11599 4.785549  24.60575       3.312002  26.98070       6.624004  22.23080       6.624004  51.53369 6.426868  46.69830 7.092340  4.835388       9.571097 
1 1 1 14 25 7  o 30.99981 6.941845  9.887537       3.408938  9.532103       6.817877  10.24297       6.817877  30.57312 9.835581  31.42649 9.798887  -0.8533688     13.88369 
1 1 1 14 25 8  o 179.8329 1.683459  324.1400       4.281368  322.5405       8.562737  325.7394       8.562737  179.3882 2.386650  180.2776 2.374876  -0.8893890     3.366918 
1 1 1 14 25 9  o 116.6184 2.410238  136.6968       3.974402  139.5241       7.948804  133.8695       7.948804  117.8307 3.372978  115.4062 3.443837  2.424416       4.820477 
1 1 1 14 25 10 o 184.1972 1.663303  340.3122       4.329836  325.8040       8.659673  354.8204       8.659673  180.2590 2.402009  188.1354 2.301447  -7.876434      3.326605 
1 1 1 14 25 11 o 208.7276 1.795221  437.0711       5.299203  435.4394       10.59841  438.7029       10.59841  208.3367 2.543576  209.1185 2.534067  -0.7817841     3.590442 
1 1 1 14 25 12 o 34.12518 6.676402  11.63240       3.861310  1.971045       7.722619  21.29375       7.722619  23.75833 9.870070  44.49203 8.993280  -20.73370      13.35280 
1 1 1 14 25 13 o 233.3344 2.551322  548.3706       8.417332  560.7785       16.83466  535.9627       16.83466  235.9932 3.566769  230.6755 3.648992  5.317642       5.102644 
1 1 1 14 25 14 o 81.05943 5.116550  67.83949       5.864666  69.01889       11.72933  66.66010       11.72933  81.78692 7.170666  80.33195 7.300541  1.454971       10.23310 
1 1 1 14 25 15 o 128.8439 4.079367  170.1723       7.383341  192.3869       14.76668  147.9576       14.76668  137.4646 5.371085  120.2231 6.141367  17.24154       8.158734 
1 1 1 14 25 16 o 46.16817 10.72820  23.78179       9.725976  23.78179       9.725976  ?              ?         46.16817 10.72820  ?        ?         ?              ?        
1 1 1 14 25 17 o 37.10578 11.61324  15.28368       9.564416  15.28368       9.564416  ?              ?         37.10578 11.61324  ?        ?         ?              ?        
1 1 1 14 25 18 o 117.2715 4.231292  143.2239       6.882501  174.4860       13.76500  111.9618       13.76500  130.6004 5.269892  103.9426 6.621447  26.65784       8.462584 
1 1 1 14 25 19 o 55.80696 13.57314  37.28830       15.02518  37.28830       15.02518  ?              ?         55.80696 13.57314  ?        ?         ?              ?        
1 1 1 14 25 20 o 28.07606 12.77020  -4.297524      15.73605  -4.297524      15.73605  ?              ?         28.07606 12.77020  ?        ?         ?              ?        
1 1 1 14 25 21 o 152.2848 4.086475  240.6775       8.740453  209.2862       17.48091  272.0688       17.48091  141.9780 6.156202  162.5916 5.375712  -20.61354      8.172950 
1 1 1 14 25 22 o 47.79670 14.25020  29.08099       14.63743  29.08099       14.63743  ?              ?         47.79670 14.25020  ?        ?         ?              ?        
1 1 1 14 25 23 o 50.23684 15.13129  33.66933       16.44692  33.66933       16.44692  ?              ?         50.23684 15.13129  ?        ?         ?              ?        
1 1 1 14 25 24 o 73.58562 11.08754  63.10575       16.31767  63.10575       16.31767  ?              ?         73.58562 11.08754  ?        ?         ?              ?        
1 1 1 14 26 0  o 95.84061 4.847509  92.99454       9.241293  92.99454       9.241293  92.99454       9.241293  95.84061 4.847509  95.84061 4.847509  0.000000       0.000000 
1 1 1 14 26 1  o 158.4743 1.788213  251.8414       4.006714  245.4759       8.013429  258.2069       8.013429  156.4659 2.560759  160.4827 2.496665  -4.016754      3.576426 
1 1 1 14 26 2  o 136.4622 1.985359  186.9100       3.828998  179.1712       7.657995  194.6488       7.657995  133.6266 2.865445  139.2977 2.748788  -5.671005      3.970719 
1 1 1 14 26 3  o 23.71891 6.483941  2.310323       3.392782  8.013429       6.785565  -3.392782      6.785565  28.72275 9.820527  18.71508 8.468955  10.00767       12.96788 
1 1 1 14 26 4  o 26.18984 6.415388  4.685271       3.344314  11.72933       6.688628  -2.358792      6.688628  33.17433 9.558437  19.20535 8.559502  13.96898       12.83078 
1 1 1 14 26 5  o 134.0526 2.131517  180.4960       4.039027  186.8292       8.078053  174.1628       8.078053  136.4148 2.960843  131.6904 3.067063  4.724411       4.263035 
1 1 1 14 26 6  o 137.4558 2.137062  189.8181       4.152120  182.7902       8.304239  196.8460       8.304239  134.8994 3.077938  140.0123 2.965540  -5.112854      4.274124 
1 1 1 14 26 7  o 125.1687 2.254766  157.4736       3.990559  154.0323       7.981117  160.9148       7.981117  123.7941 3.223545  126.5434 3.153510  -2.749290      4.509531 
1 1 1 14 26 8  o 91.22873 3.028224  84.64184       3.861310  69.92362       7.722619  99.36006       7.722619  83.16207 4.643114  99.29539 3.888710  -16.13332      6.056448 
1 1 1 14 26 9  o 98.97449 2.682493  98.81075       3.748217  105.4671       7.496434  92.15443       7.496434  102.3371 3.662617  95.61185 3.920243  6.725281       5.364985 
1 1 1 14 26 10 o 33.76227 6.879972  11.32543       3.958246  20.29207       7.916492  2.358792       7.916492  43.24383 9.415389  24.28071 10.03427  18.96312       13.75994 
1 1 1 14 26 11 o 55.81268 4.501897  32.34453       3.473563  40.00252       6.947125  24.68653       6.947125  62.67312 5.542349  48.95223 7.095822  13.72089       9.003795 
1 1 1 14 26 12 o 136.3763 2.276180  187.5239       4.378305  203.1792       8.756610  171.8687       8.756610  142.1160 3.080797  130.6365 3.351517  11.47948       4.552359 
1 1 1 14 26 13 o 176.3598 2.753053  314.0424       6.866345  315.4641       13.73269  312.6207       13.73269  176.7629 3.884496  175.9567 3.902293  0.8061523      5.506105 
1 1 1 14 26 14 o 23.66388 10.54448  -2.520353      10.14603  -2.520353      10.14603  ?              ?         23.66388 10.54448  ?        ?         ?              ?        
1 1 1 14 26 15 f 105.2886 5.575496  116.0332       8.288082  108.6337       16.57616  123.4327       16.57616  101.7747 8.143561  108.8025 7.617548  -7.027817      11.15099 
1 1 1 14 26 16 o 83.06303 6.632592  71.50694       11.01847  71.50694       11.01847  ?              ?         83.06303 6.632592  ?        ?         ?              ?        
1 1 1 14 26 17 o 72.37727 7.366284  54.83383       10.66303  54.83383       10.66303  ?              ?         72.37727 7.366284  ?        ?         ?              ?        
1 1 1 14 26 18 o 49.03641 10.16035  27.07763       9.629039  27.07763       9.629039  ?              ?         49.03641 10.16035  ?        ?         ?              ?        
1 1 1 14 26 19 o 25.01102 10.55205  2.455728       9.047421  2.455728       9.047421  ?              ?         25.01102 10.55205  ?        ?         ?              ?        
1 1 1 14 26 20 o 94.90367 7.030784  94.70709       13.34494  94.70709       13.34494  ?              ?         94.90367 7.030784  ?        ?         ?              ?        
1 1 1 14 26 21 o 41.97373 15.82289  22.39237       18.09484  22.39237       18.09484  ?              ?         41.97373 15.82289  ?        ?         ?              ?        
1 1 1 14 26 22 o 41.65107 15.53565  22.97398       17.35166  22.97398       17.35166  ?              ?         41.65107 15.53565  ?        ?         ?              ?        
1 1 1 14 27 0  o 26.06220 12.05311  10.24297       6.882501  10.24297       6.882501  10.24297       6.882501  26.06220 12.05311  26.06220 12.05311  0.000000       0.000000 
1 1 1 14 27 1  o 95.25383 2.446647  91.29816       3.295846  91.60513       6.591691  90.99120       6.591691  95.41496 3.454224  95.09270 3.465930  0.3222580      4.893294 
1 1 1 14 27 2  o 88.83087 3.071867  80.08583       3.828998  68.69577       7.657995  91.47588       7.657995  82.41978 4.645727  95.24196 4.020284  -12.82218      6.143734 
1 1 1 14 27 3  o 101.0694 2.635245  103.2214       3.748217  114.9022       7.496434  91.54050       7.496434  106.8480 3.507990  95.29073 3.933454  11.55728       5.270489 
1 1 1 14 27 4  o 66.94093 3.455838  45.44712       3.263534  41.81200       6.527067  49.08225       6.527067  64.22576 5.081347  69.65611 4.685208  -5.430351      6.911675 
1 1 1 14 27 5  o 111.3052 2.668735  124.8382       4.200588  126.4054       8.401175  123.2711       8.401175  112.0092 3.750216  110.6013 3.797957  1.407967       5.337471 
1 1 1 14 27 6  o 117.5184 2.508048  139.0718       4.168275  138.8779       8.336551  139.2656       8.336551  117.4359 3.549405  117.6009 3.544425  -0.1649857     5.016096 
1 1 1 14 27 7  o 76.57615 3.805727  59.66451       4.119807  61.55477       8.239614  57.77424       8.239614  77.81039 5.294675  75.34191 5.468148  2.468475       7.611454 
1 1 1 14 27 8  o 84.07998 3.306542  71.73312       3.925934  67.30634       7.851868  76.15989       7.851868  81.44750 4.820202  86.71246 4.527532  -5.264954      6.613084 
1 1 1 14 27 9  o 44.56919 6.827367  21.76227       4.184432  23.78179       8.368864  19.74276       8.368864  46.81208 9.268437  42.32630 10.02736  4.485786       13.65473 
1 1 1 14 27 10 o 28.76293 6.982651  4.362149       4.281368  16.38229       8.562737  -7.657995      8.562737  38.45075 10.73122  19.07512 8.937030  19.37563       13.96530 
1 1 1 14 27 11 o 70.84767 4.012938  51.53798       3.990559  58.64667       7.981117  44.42929       7.981117  75.86456 5.260109  65.83080 6.061842  10.03376       8.025876 
1 1 1 14 27 12 o 98.04842 5.651314  100.5233       7.835711  101.7512       15.67142  99.29543       15.67142  98.67457 7.940964  97.42226 8.043040  1.252304       11.30263 
1 1 1 14 27 13 o 58.17139 8.026479  35.54344       9.338230  35.54344       9.338230  ?              ?         58.17139 8.026479  ?        ?         ?              ?        
1 1 1 14 27 14 o 117.6166 3.952381  142.1738       6.559380  131.4461       13.11876  152.9014       13.11876  113.0562 5.801877  122.1770 5.368751  -9.120865      7.904762 
1 1 1 14 27 15 o 123.0946 4.780758  157.5544       8.320395  161.4318       16.64079  153.6769       16.64079  124.6695 6.673960  121.5196 6.846960  3.149979       9.561516 
1 1 1 14 27 16 o 34.88846 13.15317  12.34327       12.50483  12.34327       12.50483  ?              ?         34.88846 13.15317  ?        ?         ?              ?        
1 1 1 14 27 17 o 35.25817 13.15379  13.15107       12.44020  13.15107       12.44020  ?              ?         35.25817 13.15379  ?        ?         ?              ?        
1 1 1 14 27 18 o 82.15366 7.236984  71.11919       11.89089  71.11919       11.89089  ?              ?         82.15366 7.236984  ?        ?         ?              ?        
1 1 1 14 27 19 o 46.09921 12.36040  25.97902       11.63240  25.97902       11.63240  ?              ?         46.09921 12.36040  ?        ?         ?              ?        
1 1 1 14 27 20 o 35.94360 15.00844  12.40789       17.99790  12.40789       17.99790  ?              ?         35.94360 15.00844  ?        ?         ?              ?        
1 1 1 14 27 21 o 42.04750 15.02445  23.58792       16.02686  23.58792       16.02686  ?              ?         42.04750 15.02445  ?        ?         ?              ?        
1 1 1 14 28 0  o 19.43831 12.12856  3.360470       9.338230  3.360470       9.338230  3.360470       9.338230  19.43831 12.12856  19.43831 12.12856  0.000000       0.000000 
1 1 1 14 28 1  o 92.53612 2.642851  86.40285       3.457407  83.81788       6.914814  88.98784       6.914814  91.13938 3.793538  93.93286 3.680722  -2.793480      5.285701 
1 1 1 14 28 2  o 87.24554 2.790043  77.11311       3.425095  85.95049       6.850189  68.27570       6.850189  92.31021 3.710418  82.18088 4.167751  10.12933       5.580086 
1 1 1 14 28 3  o 23.27830 6.831403  1.421737       3.796685  4.814519       7.593370  -1.971045      7.593370  25.86703 10.12125  20.68957 9.177828  5.177460       13.66281 
1 1 1 14 28 4  o 45.21249 6.574278  22.06924       4.135963  26.10827       8.271927  18.03021       8.271927  50.03303 8.266465  40.39194 10.22497  9.641087       13.14856 
1 1 1 14 28 5  o 46.30998 6.717956  23.53945       4.329836  31.43978       8.659673  15.63911       8.659673  54.99274 7.873470  37.62722 10.88725  17.36552       13.43591 
1 1 1 14 28 6  o 113.2428 2.683874  129.4751       4.297524  126.8254       8.595049  132.1246       8.595049  112.0730 3.834577  114.4127 3.756160  -2.339752      5.367748 
1 1 1 14 28 7  o 57.03183 5.265151  33.97629       4.200588  39.51784       8.401175  28.43475       8.401175  61.89012 6.787170  52.17354 8.051185  9.716583       10.53030 
1 1 1 14 28 8  o 79.17812 4.340541  66.83781       4.556022  40.90726       9.112044  92.76836       9.112044  62.80329 7.254433  95.55294 4.768061  -32.74965      8.681083 
1 1 1 14 28 9  o 100.8280 3.073698  103.3829       4.362149  91.96056       8.724298  114.8053       8.724298  95.16376 4.583834  106.4923 4.096210  -11.32857      6.147395 
1 1 1 14 28 10 o 53.11346 5.831774  30.24423       4.232900  25.62359       8.465800  34.86488       8.465800  48.40066 9.080502  57.82626 7.320032  -9.425602      11.66355 
1 1 1 14 28 11 o 97.62686 3.326632  97.35670       4.572178  86.88754       9.144357  107.8259       9.144357  92.26503 4.955483  102.9887 4.439496  -10.72366      6.653265 
1 1 1 14 28 12 o 41.32203 11.82805  19.74276       10.27528  19.74276       10.27528  ?              ?         41.32203 11.82805  ?        ?         ?              ?        
1 1 1 14 28 13 o 98.48662 5.193968  102.0097       7.189467  114.4822       14.37893  89.53714       14.37893  104.8187 6.858955  92.15453 7.801535  12.66418       10.38794 
1 1 1 14 28 14 o 19.72130 9.630608  -20.06589      12.53714  -20.06589      12.53714  ?              ?         19.72130 9.630608  ?        ?         ?              ?        
1 1 1 14 28 15 o 92.79308 6.964359  90.31264       12.92488  90.31264       12.92488  ?              ?         92.79308 6.964359  ?        ?         ?              ?        
1 1 1 14 28 16 o 80.47891 6.584586  67.69409       10.59841  67.69409       10.59841  ?              ?         80.47891 6.584586  ?        ?         ?              ?        
1 1 1 14 28 17 o 69.01643 7.935676  51.18254       10.95384  51.18254       10.95384  ?              ?         69.01643 7.935676  ?        ?         ?              ?        
1 1 1 14 28 18 o 37.99136 12.98250  17.57784       11.85858  17.57784       11.85858  ?              ?         37.99136 12.98250  ?        ?         ?              ?        
1 1 1 14 28 19 o 73.72840 7.976334  59.00210       11.76165  59.00210       11.76165  ?              ?         73.72840 7.976334  ?        ?         ?              ?        
1 1 1 14 28 20 o 32.74501 12.25928  12.66639       10.82459  12.66639       10.82459  ?              ?         32.74501 12.25928  ?        ?         ?              ?        
1 1 1 14 29 0  o 117.4646 5.054152  140.0088       11.82627  140.0088       11.82627  140.0088       11.82627  117.4646 5.054152  117.4646 5.054152  0.000000       0.000000 
1 1 1 14 29 1  o 125.8907 2.338296  160.4140       4.135963  139.5241       8.271927  181.3038       8.271927  117.5939 3.517158  134.1875 3.082226  -16.59363      4.676593 
1 1 1 14 29 2  o 69.12883 4.560298  50.63324       4.249056  33.57239       8.498112  67.69409       8.498112  56.78894 7.482189  81.46873 5.215567  -24.67979      9.120597 
1 1 1 14 29 3  o 43.08347 9.912327  20.61519       8.368864  20.61519       8.368864  ?              ?         43.08347 9.912327  ?        ?         ?              ?        
1 1 1 14 29 4  o 22.53445 9.626118  0.7754931      7.690307  0.7754931      7.690307  ?              ?         22.53445 9.626118  ?        ?         ?              ?        
1 1 1 14 29 5  o 54.23531 5.350841  31.60134       3.877466  23.32942       7.754931  39.87327       7.754931  46.28374 8.697613  62.18688 6.235183  -15.90314      10.70168 
1 1 1 14 29 6  o 45.10825 10.53191  22.97398       9.338230  22.97398       9.338230  ?              ?         45.10825 10.53191  ?        ?         ?              ?        
1 1 1 14 29 7  o 72.46668 4.220377  54.30068       4.297524  61.16702       8.595049  47.43433       8.595049  77.20427 5.566434  67.72910 6.345168  9.475174       8.440755 
1 1 1 14 29 8  o 40.53330 10.91569  18.74108       9.047421  18.74108       9.047421  ?              ?         40.53330 10.91569  ?        ?         ?              ?        
1 1 1 14 29 9  o 70.68401 4.273387  51.60261       4.265213  48.40370       8.530425  54.80151       8.530425  68.42119 6.233759  72.94684 5.847015  -4.525650      8.546774 
1 1 1 14 29 10 o 34.52543 11.79632  13.05413       9.790600  13.05413       9.790600  ?              ?         34.52543 11.79632  ?        ?         ?              ?        
1 1 1 14 29 11 o 37.29193 12.12271  15.96223       10.33991  15.96223       10.33991  ?              ?         37.29193 12.12271  ?        ?         ?              ?        
1 1 1 14 29 12 o 45.24641 12.58332  24.55728       11.79396  24.55728       11.79396  ?              ?         45.24641 12.58332  ?        ?         ?              ?        
1 1 1 14 29 13 f 31.88710 12.57582  9.112044       11.79396  9.112044       11.79396  ?              ?         31.88710 12.57582  ?        ?         ?              ?        
1 1 1 14 29 14 o 37.59381 12.58735  16.70542       11.14771  16.70542       11.14771  ?              ?         37.59381 12.58735  ?        ?         ?              ?        
1 1 1 14 29 15 o 24.36172 11.40858  -8.401175      13.89425  -8.401175      13.89425  ?              ?         24.36172 11.40858  ?        ?         ?              ?        
1 1 1 14 29 16 o 35.38353 13.65891  14.05581       13.73269  14.05581       13.73269  ?              ?         35.38353 13.65891  ?        ?         ?              ?        
1 1 1 14 29 17 o 70.84013 9.897993  56.80487       14.02350  56.80487       14.02350  ?              ?         70.84013 9.897993  ?        ?         ?              ?        
1 1 1 14 29 18 o 68.01609 9.667618  53.28284       13.15107  53.28284       13.15107  ?              ?         68.01609 9.667618  ?        ?         ?              ?        
1 1 1 14 29 19 o 40.55391 13.78878  21.97231       13.37726  21.97231       13.37726  ?              ?         40.55391 13.78878  ?        ?         ?              ?        
1 1 1 14 30 0  o 119.1511 5.530620  144.7587       13.11876  144.7587       13.11876  144.7587       13.11876  119.1511 5.530620  119.1511 5.530620  0.000000       0.000000 
1 1 1 14 30 1  o 33.00177 10.82170  11.89089       8.239614  11.89089       8.239614  ?              ?         33.00177 10.82170  ?        ?         ?              ?        
1 1 1 14 30 2  f 49.61790 9.791276  27.40076       9.370542  27.40076       9.370542  ?              ?         49.61790 9.791276  ?        ?         ?              ?        
1 1 1 14 30 3  o 39.92346 11.07256  18.25640       9.144357  18.25640       9.144357  ?              ?         39.92346 11.07256  ?        ?         ?              ?        
1 1 1 14 30 4  o 77.46028 4.406354  63.15422       4.685271  46.27109       9.370542  80.03735       9.370542  66.56235 7.038921  88.35821 5.302588  -21.79586      8.812709 
1 1 1 14 30 5  o 68.35072 4.305865  48.37138       4.152120  52.11961       8.304239  44.62317       8.304239  71.09261 5.840437  65.60882 6.328600  5.483795       8.611730 
1 1 1 14 30 6  o 82.73999 4.142252  70.81222       4.830676  64.33363       9.661352  77.29082       9.661352  78.82496 6.128359  86.65502 5.574606  -7.830063      8.284504 
1 1 1 14 30 7  o 33.70346 11.48065  12.50483       9.273605  12.50483       9.273605  ?              ?         33.70346 11.48065  ?        ?         ?              ?        
1 1 1 14 30 8  o 41.97773 10.90932  20.42132       9.241293  20.42132       9.241293  ?              ?         41.97773 10.90932  ?        ?         ?              ?        
1 1 1 14 30 9  o 23.43755 10.36727  -1.001679      9.596727  -1.001679      9.596727  ?              ?         23.43755 10.36727  ?        ?         ?              ?        
1 1 1 14 30 10 o 35.03251 10.66586  14.02350       8.142678  14.02350       8.142678  ?              ?         35.03251 10.66586  ?        ?         ?              ?        
1 1 1 14 30 11 o 76.54578 7.155091  62.00713       10.95384  62.00713       10.95384  ?              ?         76.54578 7.155091  ?        ?         ?              ?        
1 1 1 14 30 12 o 44.43291 11.71999  23.78179       10.56609  23.78179       10.56609  ?              ?         44.43291 11.71999  ?        ?         ?              ?        
1 1 1 14 30 13 o 29.97642 12.56703  6.203945       12.69870  6.203945       12.69870  ?              ?         29.97642 12.56703  ?        ?         ?              ?        
1 1 1 14 30 14 o 95.18580 6.857186  96.32271       13.05413  96.32271       13.05413  ?              ?         95.18580 6.857186  ?        ?         ?              ?        
1 1 1 14 30 15 o 38.63676 12.66012  18.80571       11.27696  18.80571       11.27696  ?              ?         38.63676 12.66012  ?        ?         ?              ?        
1 1 1 14 30 16 o 31.18758 12.79295  9.758288       12.76332  9.758288       12.76332  ?              ?         31.18758 12.79295  ?        ?         ?              ?        
1 1 1 14 31 0  o 82.63184 7.834013  72.15318       12.73101  72.15318       12.73101  72.15318       12.73101  82.63184 7.834013  82.63184 7.834013  0.000000       0.000000 
1 1 1 14 31 1  o 36.93991 11.45787  15.76836       9.338230  15.76836       9.338230  ?              ?         36.93991 11.45787  ?        ?         ?              ?        
1 1 1 14 31 2  o 31.82007 10.88516  10.98615       8.336551  10.98615       8.336551  ?              ?         31.82007 10.88516  ?        ?         ?              ?        
1 1 1 14 31 3  o 27.98803 10.80555  6.850189       8.595049  6.850189       8.595049  ?              ?         27.98803 10.80555  ?        ?         ?              ?        
1 1 1 14 31 4  o 46.39887 8.678430  23.78179       7.754931  23.78179       7.754931  ?              ?         46.39887 8.678430  ?        ?         ?              ?        
1 1 1 14 31 5  o 70.27370 4.529482  52.11959       4.410617  40.61646       8.821234  63.62275       8.821234  62.08916 7.103682  78.45824 5.621612  -16.36907      9.058964 
1 1 1 14 31 6  o 35.28407 11.19381  14.41125       8.853546  14.41125       8.853546  ?              ?         35.28407 11.19381  ?        ?         ?              ?        
1 1 1 14 31 7  o 56.72266 7.804242  34.47713       8.853546  34.47713       8.853546  ?              ?         56.72266 7.804242  ?        ?         ?              ?        
1 1 1 14 31 8  o 75.63232 6.664751  60.22996       10.08141  60.22996       10.08141  ?              ?         75.63232 6.664751  ?        ?         ?              ?        
1 1 1 14 31 9  o 41.49798 11.63959  20.77675       10.04910  20.77675       10.04910  ?              ?         41.49798 11.63959  ?        ?         ?              ?        
1 1 1 14 31 10 o 23.28319 10.75308  -5.299203      11.76165  -5.299203      11.76165  ?              ?         23.28319 10.75308  ?        ?         ?              ?        
1 1 1 14 31 11 o 34.01060 12.27820  13.37726       10.72766  13.37726       10.72766  ?              ?         34.01060 12.27820  ?        ?         ?              ?        
1 1 1 14 31 12 o 62.09526 9.626757  43.65380       11.95552  43.65380       11.95552  ?              ?         62.09526 9.626757  ?        ?         ?              ?        
1 1 1 14 31 13 o 34.65498 13.05415  14.89593       12.31095  14.89593       12.31095  ?              ?         34.65498 13.05415  ?        ?         ?              ?        
1 1 1 14 31 14 o 48.86262 13.97302  32.47377       14.34662  32.47377       14.34662  ?              ?         48.86262 13.97302  ?        ?         ?              ?        
1 1 1 14 32 0  o 109.1957 7.134567  124.4343       15.44524  124.4343       15.44524  124.4343       15.44524  109.1957 7.134567  109.1957 7.134567  0.000000       0.000000 
1 1 1 14 32 1  o 30.17437 11.95189  8.336551       10.69534  8.336551       10.69534  ?              ?         30.17437 11.95189  ?        ?         ?              ?        
1 1 1 14 32 2  o 22.60257 10.15803  -1.938733      9.596727  -1.938733      9.596727  ?              ?         22.60257 10.15803  ?        ?         ?              ?        
1 1 1 14 32 3  o 122.4657 3.142401  154.0000       5.428452  141.5921       10.85690  166.4079       10.85690  117.3998 4.623902  127.5315 4.256557  -10.13172      6.284802 
1 1 1 14 32 4  o 31.66514 11.43526  11.08309       9.305918  11.08309       9.305918  ?              ?         31.66514 11.43526  ?        ?         ?              ?        
1 1 1 14 32 5  o 133.4324 2.944847  182.4832       5.541545  167.1511       11.08309  197.8154       11.08309  127.6871 4.339942  139.1777 3.981634  -11.49057      5.889694 
1 1 1 14 32 6  o 52.34164 9.837920  31.60134       9.919850  31.60134       9.919850  ?              ?         52.34164 9.837920  ?        ?         ?              ?        
1 1 1 14 32 7  o 43.01014 11.44186  22.55393       10.01679  22.55393       10.01679  ?              ?         43.01014 11.44186  ?        ?         ?              ?        
1 1 1 14 32 8  o 29.12658 11.38207  8.368864       9.596727  8.368864       9.596727  ?              ?         29.12658 11.38207  ?        ?         ?              ?        
1 1 1 14 32 9  o 31.95841 12.43913  11.50315       11.43852  11.50315       11.43852  ?              ?         31.95841 12.43913  ?        ?         ?              ?        
1 1 1 14 32 10 o 29.67024 12.87345  5.751574       14.15275  5.751574       14.15275  ?              ?         29.67024 12.87345  ?        ?         ?              ?        
1 1 1 14 32 11 o 46.25441 14.15343  29.17793       14.31431  29.17793       14.31431  ?              ?         46.25441 14.15343  ?        ?         ?              ?        
1 1 1 14 33 0  o 16.53654 11.73941  -12.02014      15.05749  -12.02014      15.05749  -12.02014      15.05749  16.53654 11.73941  16.53654 11.73941  0.000000       0.000000 
1 1 1 14 33 1  o 33.02808 12.02435  13.18338       10.30760  13.18338       10.30760  ?              ?         33.02808 12.02435  ?        ?         ?              ?        
1 1 1 14 33 2  o 51.89342 9.405814  31.43978       9.402855  31.43978       9.402855  ?              ?         51.89342 9.405814  ?        ?         ?              ?        
1 1 1 14 33 3  o 60.97465 8.849810  41.97356       10.79228  41.97356       10.79228  ?              ?         60.97465 8.849810  ?        ?         ?              ?        
1 1 1 14 33 4  o 33.82550 11.75896  14.02350       9.758288  14.02350       9.758288  ?              ?         33.82550 11.75896  ?        ?         ?              ?        
1 1 1 14 33 5  o 22.92860 10.44260  -2.649601      10.59841  -2.649601      10.59841  ?              ?         22.92860 10.44260  ?        ?         ?              ?        
1 1 1 14 33 6  o 45.76863 11.86913  26.26983       10.95384  26.26983       10.95384  ?              ?         45.76863 11.86913  ?        ?         ?              ?        
1 1 1 15 0  1  o 413.0168 4.347013  1706.957       35.89887  1706.957       35.89887  1706.957       35.89887  413.0168 4.347013  413.0168 4.347013  0.000000       0.000000 
1 1 1 15 0  2  o 273.9168 3.180081  750.7419       17.41628  750.7419       17.41628  750.7419       17.41628  273.9168 3.180081  273.9168 3.180081  0.000000       0.000000 
1 1 1 15 0  3  o 32.60673 7.071089  12.02014       4.039027  12.02014       4.039027  12.02014       4.039027  32.60673 7.071089  32.60673 7.071089  0.000000       0.000000 
1 1 1 15 0  4  o 83.11563 2.884443  69.34201       4.782208  69.34201       4.782208  69.34201       4.782208  83.11563 2.884443  83.11563 2.884443  0.000000       0.000000 
1 1 1 15 0  5  o 479.7118 4.948595  2303.021       47.46664  2303.021       47.46664  2303.021       47.46664  479.7118 4.948595  479.7118 4.948595  0.000000       0.000000 
1 1 1 15 0  6  o 745.0662 7.270072  5558.283       108.3105  5558.283       108.3105  5558.283       108.3105  745.0662 7.270072  745.0662 7.270072  0.000000       0.000000 
1 1 1 15 0  7  f 289.8310 3.457182  840.5699       20.03357  840.5699       20.03357  840.5699       20.03357  289.8310 3.457182  289.8310 3.457182  0.000000       0.000000 
1 1 1 15 0  8  o 180.9026 2.814737  327.5489       10.17835  327.5489       10.17835  327.5489       10.17835  180.9026 2.814737  180.9026 2.814737  0.000000       0.000000 
1 1 1 15 0  9  o 178.9593 2.845369  320.5695       10.17835  320.5695       10.17835  320.5695       10.17835  178.9593 2.845369  178.9593 2.845369  0.000000       0.000000 
1 1 1 15 0  10 o 292.2715 3.572139  854.9166       20.87369  854.9166       20.87369  854.9166       20.87369  292.2715 3.572139  292.2715 3.572139  0.000000       0.000000 
1 1 1 15 0  11 o 182.3434 2.845696  332.8158       10.37222  332.8158       10.37222  332.8158       10.37222  182.3434 2.845696  182.3434 2.845696  0.000000       0.000000 
1 1 1 15 0  12 o 46.19968 5.889507  22.39237       5.299203  22.39237       5.299203  22.39237       5.299203  46.19968 5.889507  46.19968 5.889507  0.000000       0.000000 
1 1 1 15 0  13 o 491.8769 5.578832  2423.222       54.86614  2423.222       54.86614  2423.222       54.86614  491.8769 5.578832  491.8769 5.578832  0.000000       0.000000 
1 1 1 15 0  14 o 127.5417 2.586502  162.9182       6.591691  162.9182       6.591691  162.9182       6.591691  127.5417 2.586502  127.5417 2.586502  0.000000       0.000000 
1 1 1 15 0  15 o 67.24847 4.534497  45.88334       6.042384  45.88334       6.042384  45.88334       6.042384  67.24847 4.534497  67.24847 4.534497  0.000000       0.000000 
1 1 1 15 0  16 o 18.90545 11.37248  3.845154       7.593370  3.845154       7.593370  3.845154       7.593370  18.90545 11.37248  18.90545 11.37248  0.000000       0.000000 
1 1 1 15 0  17 o 355.3121 4.339306  1264.442       30.82585  1264.442       30.82585  1264.442       30.82585  355.3121 4.339306  355.3121 4.339306  0.000000       0.000000 
1 1 1 15 0  18 f 450.3954 5.296195  2032.891       47.69283  2032.891       47.69283  2032.891       47.69283  450.3954 5.296195  450.3954 5.296195  0.000000       0.000000 
1 1 1 15 0  19 o 32.12490 10.10799  13.02182       5.686950  13.02182       5.686950  13.02182       5.686950  32.12490 10.10799  32.12490 10.10799  0.000000       0.000000 
1 1 1 15 0  20 o 80.59147 4.806682  65.75536       7.690307  65.75536       7.690307  65.75536       7.690307  80.59147 4.806682  80.59147 4.806682  0.000000       0.000000 
1 1 1 15 0  21 o 361.0015 4.472422  1305.737       32.27990  1305.737       32.27990  1305.737       32.27990  361.0015 4.472422  361.0015 4.472422  0.000000       0.000000 
1 1 1 15 0  22 o 21.34332 11.52084  6.624004       6.753253  6.624004       6.753253  6.624004       6.753253  21.34332 11.52084  21.34332 11.52084  0.000000       0.000000 
1 1 1 15 0  23 o 15.54531 10.47489  -3.134285      9.047421  -3.134285      9.047421  -3.134285      9.047421  15.54531 10.47489  15.54531 10.47489  0.000000       0.000000 
1 1 1 15 0  24 o 13.50275 9.414562  -7.076375      8.756610  -7.076375      8.756610  -7.076375      8.756610  13.50275 9.414562  13.50275 9.414562  0.000000       0.000000 
1 1 1 15 0  25 o 150.8226 3.872688  228.2858       11.66471  228.2858       11.66471  228.2858       11.66471  150.8226 3.872688  150.8226 3.872688  0.000000       0.000000 
1 1 1 15 0  26 o 60.23324 7.798454  37.12674       9.402855  37.12674       9.402855  37.12674       9.402855  60.23324 7.798454  60.23324 7.798454  0.000000       0.000000 
1 1 1 15 0  27 o 32.98700 15.41908  16.41460       11.27696  16.41460       11.27696  16.41460       11.27696  32.98700 15.41908  32.98700 15.41908  0.000000       0.000000 
1 1 1 15 0  28 o 71.48543 8.784180  53.99371       12.24633  53.99371       12.24633  53.99371       12.24633  71.48543 8.784180  71.48543 8.784180  0.000000       0.000000 
1 1 1 15 0  29 o 32.57467 16.38792  16.51154       13.02182  16.51154       13.02182  16.51154       13.02182  32.57467 16.38792  32.57467 16.38792  0.000000       0.000000 
1 1 1 15 0  30 o 35.40468 18.21211  20.03357       16.28536  20.03357       16.28536  20.03357       16.28536  35.40468 18.21211  35.40468 18.21211  0.000000       0.000000 
1 1 1 15 0  31 o 114.3595 8.091840  135.0327       18.32102  135.0327       18.32102  135.0327       18.32102  114.3595 8.091840  114.3595 8.091840  0.000000       0.000000 
1 1 1 15 0  32 o 71.13346 16.23974  61.03777       20.09820  61.03777       20.09820  61.03777       20.09820  71.13346 16.23974  71.13346 16.23974  0.000000       0.000000 
1 1 1 15 0  33 o 19.62004 14.02163  -23.39404      22.52161  -23.39404      22.52161  -23.39404      22.52161  19.62004 14.02163  19.62004 14.02163  0.000000       0.000000 
1 1 1 15 0  34 o 26.15799 17.46435  0.9693664E-01  24.00798  0.9693664E-01  24.00798  0.9693664E-01  24.00798  26.15799 17.46435  26.15799 17.46435  0.000000       0.000000 
1 1 1 15 1  0  o 200.4952 2.708630  402.2548       10.85690  402.2548       10.85690  402.2548       10.85690  200.4952 2.708630  200.4952 2.708630  0.000000       0.000000 
1 1 1 15 1  1  o 556.5106 2.839070  3098.822       22.34390  3080.582       44.68779  3117.062       44.68779  554.8718 4.026857  558.1494 4.003211  -3.277649      5.678140 
1 1 1 15 1  2  o 456.9012 2.362847  2088.435       15.26752  2077.611       30.53504  2099.260       30.53504  455.7166 3.350222  458.0858 3.332895  -2.369202      4.725694 
1 1 1 15 1  3  o 173.4417 1.279900  301.1822       3.134285  281.3748       6.268569  320.9895       6.268569  167.7316 1.868631  179.1518 1.749514  -11.42021      2.559801 
1 1 1 15 1  4  o 155.8485 1.224462  242.9555       2.698070  249.2564       5.396140  236.6547       5.396140  157.8700 1.709046  153.8270 1.753964  4.042953       2.448923 
1 1 1 15 1  5  o 178.6303 1.234446  319.1478       3.118129  324.6408       6.236257  313.6547       6.236257  180.1678 1.730680  177.0927 1.760732  3.075119       2.468893 
1 1 1 15 1  6  o 211.7449 1.314711  449.2529       3.925934  410.5267       7.851868  487.9790       7.851868  202.6004 1.937772  220.8895 1.777330  -18.28908      2.629422 
1 1 1 15 1  7  o 426.3322 2.243286  1818.531       13.52266  1860.182       27.04532  1776.881       27.04532  431.2169 3.135930  421.4475 3.208623  9.769470       4.486571 
1 1 1 15 1  8  o 425.3731 2.422489  1810.324       14.57281  1801.729       29.14562  1818.919       29.14562  424.3628 3.434044  426.3834 3.417771  -2.020569      4.844979 
1 1 1 15 1  9  f 177.0590 1.380868  313.5739       3.457407  318.1461       6.914814  309.0017       6.914814  178.3502 1.938550  175.7679 1.967030  2.582306       2.761735 
1 1 1 15 1  10 o 342.5711 2.071102  1174.194       10.03294  1156.066       20.06589  1192.321       20.06589  339.9254 2.951513  345.2169 2.906272  -5.291473      4.142203 
1 1 1 15 1  11 f 201.9848 1.374870  408.1680       3.925934  395.6953       7.851868  420.6404       7.851868  198.8973 1.973850  205.0723 1.914415  -6.174988      2.749740 
1 1 1 15 1  12 o 153.3755 1.390795  236.7516       2.988880  199.7864       5.977760  273.7168       5.977760  141.3250 2.114898  165.4261 1.806777  -24.10109      2.781589 
1 1 1 15 1  13 o 188.4790 1.443433  355.4990       3.845154  369.7163       7.690307  341.2816       7.690307  192.2506 2.000073  184.7074 2.081754  7.543228       2.886865 
1 1 1 15 1  14 o 84.61443 1.882842  71.79774       2.245699  78.48637       4.491398  65.10911       4.491398  88.56685 2.535597  80.66202 2.784085  7.904831       3.765685 
1 1 1 15 1  15 o 152.4740 1.442346  232.9872       3.101973  252.4553       6.203945  213.5191       6.203945  158.8581 1.952669  146.0900 2.123331  12.76816       2.884692 
1 1 1 15 1  16 o 100.4349 2.096745  101.0888       2.972723  108.1167       5.945447  94.06085       5.945447  103.9336 2.860213  96.93616 3.066682  6.997482       4.193490 
1 1 1 15 1  17 o 212.5410 1.636861  452.5487       4.911457  421.7067       9.822913  483.3907       9.822913  205.2855 2.392501  219.7966 2.234547  -14.51109      3.273723 
1 1 1 15 1  18 o 170.1765 1.530642  289.7760       3.683592  286.8355       7.367185  292.7164       7.367185  169.3126 2.175616  171.0405 2.153638  -1.727859      3.061284 
1 1 1 15 1  19 o 223.4341 1.636254  499.6438       5.169954  506.2354       10.33991  493.0521       10.33991  224.9091 2.298686  221.9590 2.329239  2.950180       3.272508 
1 1 1 15 1  20 o 224.6561 1.774736  505.2014       5.638482  502.4872       11.27696  507.9157       11.27696  224.0520 2.516595  225.2601 2.503098  -1.208176      3.549472 
1 1 1 15 1  21 o 45.52421 3.862749  20.98678       2.455728  24.78347       4.911457  17.19010       4.911457  49.69417 4.941682  41.35425 5.938273  8.339924       7.725498 
1 1 1 15 1  22 o 99.11330 1.995244  98.40685       2.795006  94.48091       5.590013  102.3328       5.590013  97.13277 2.877512  101.0938 2.764765  -3.961067      3.990488 
1 1 1 15 1  23 o 113.2410 1.937838  128.4572       3.101973  123.9820       6.203945  132.9324       6.203945  111.2650 2.787913  115.2170 2.692287  -3.951965      3.875677 
1 1 1 15 1  24 o 67.50122 3.558655  46.27109       3.344314  55.57700       6.688628  36.96517       6.688628  74.39437 4.495387  60.60807 5.517935  13.78630       7.117311 
1 1 1 15 1  25 o 105.1523 2.406702  111.3479       3.554343  126.3408       7.108687  96.35503       7.108687  112.2814 3.165567  98.02317 3.626024  14.25825       4.813405 
1 1 1 15 1  26 o 97.42952 3.137641  96.46812       4.249056  116.8410       8.498112  76.09526       8.498112  107.8847 3.938516  86.97435 4.885413  20.91035       6.275283 
1 1 1 15 1  27 o 185.2592 2.066264  344.0928       5.412295  352.5586       10.82459  335.6270       10.82459  187.5441 2.885880  182.9743 2.957954  4.569717       4.132529 
1 1 1 15 1  28 o 117.5499 2.811166  138.9748       4.669115  132.2216       9.338230  145.7281       9.338230  114.6774 4.071523  120.4224 3.877282  -5.745010      5.622332 
1 1 1 15 1  29 o 122.1618 3.039434  150.3164       5.250735  148.5393       10.50147  152.0936       10.50147  121.4344 4.323926  122.8892 4.272739  -1.454773      6.078868 
1 1 1 15 1  30 o 23.04874 7.244068  -3.441251      4.830676  -7.593370      9.661352  0.7108687      9.661352  20.81458 9.663628  25.28290 10.79446  -4.468323      14.48814 
1 1 1 15 1  31 o 51.98688 11.28674  29.88880       11.40621  29.88880       11.40621  ?              ?         51.98688 11.28674  ?        ?         ?              ?        
1 1 1 15 1  32 o 39.12688 12.98248  16.70542       11.85858  16.70542       11.85858  ?              ?         39.12688 12.98248  ?        ?         ?              ?        
1 1 1 15 1  33 o 100.7568 5.202891  106.7111       7.286404  128.5057       14.57281  84.91650       14.57281  111.5722 6.530660  89.94136 8.101283  21.63088       10.40578 
1 1 1 15 1  34 f 48.84692 14.96399  29.43643       15.99454  29.43643       15.99454  ?              ?         48.84692 14.96399  ?        ?         ?              ?        
1 1 1 15 1  35 o 113.2540 8.102733  136.7453       18.35334  136.7453       18.35334  ?              ?         113.2540 8.102733  ?        ?         ?              ?        
1 1 1 15 1  36 o 82.92542 12.31306  81.16827       20.42132  81.16827       20.42132  ?              ?         82.92542 12.31306  ?        ?         ?              ?        
1 1 1 15 2  0  o 57.42424 3.919620  33.44314       4.459085  33.44314       4.459085  33.44314       4.459085  57.42424 3.919620  57.42424 3.919620  0.000000       0.000000 
1 1 1 15 2  1  o 225.5727 1.418111  508.9174       4.523710  514.1196       9.047421  503.7151       9.047421  226.7258 1.995234  224.4196 2.015738  2.306259       2.836222 
1 1 1 15 2  2  o 376.7269 2.032397  1419.960       10.82459  1378.568       21.64918  1461.352       21.64918  371.2332 2.915847  382.2205 2.832028  -10.98724      4.064794 
1 1 1 15 2  3  o 463.3052 2.384411  2147.421       15.62296  2148.989       31.24591  2145.854       31.24591  463.4743 3.370836  463.1360 3.373297  0.3382263      4.768822 
1 1 1 15 2  4  o 372.7156 1.990408  1390.120       10.48531  1335.335       20.97063  1444.905       20.97063  365.3661 2.869810  380.0651 2.758821  -14.69897      3.980817 
1 1 1 15 2  5  o 194.5849 1.338448  379.7655       3.667436  339.2783       7.334872  420.2527       7.334872  184.1815 1.991208  204.9884 1.789095  -20.80695      2.676896 
1 1 1 15 2  6  o 45.39850 2.234961  20.74444       1.421737  23.97566       2.843475  17.51322       2.843475  48.95723 2.904040  41.83977 3.398053  7.117458       4.469923 
1 1 1 15 2  7  o 135.2914 1.258881  183.1294       2.407260  190.2543       4.814519  176.0046       4.814519  137.9245 1.745346  132.6582 1.814633  5.266266       2.517762 
1 1 1 15 2  8  o 416.9957 2.413685  1739.770       14.23353  1723.372       28.46706  1756.169       28.46706  415.0294 3.429523  418.9620 3.397332  -3.932526      4.827369 
1 1 1 15 2  9  o 150.1846 1.317179  225.7331       2.795006  214.5208       5.590013  236.9455       5.590013  146.4518 1.908482  153.9175 1.815912  -7.465698      2.634358 
1 1 1 15 2  10 o 219.1367 1.506629  480.3372       4.669115  481.9367       9.338230  478.7377       9.338230  219.5016 2.127143  218.7718 2.134240  0.7298889      3.013258 
1 1 1 15 2  11 o 194.3323 1.410980  377.7621       3.877466  372.3983       7.754931  383.1259       7.754931  192.9523 2.009547  195.7124 1.981206  -2.760117      2.821959 
1 1 1 15 2  12 o 108.2011 1.415848  117.1641       2.164918  111.9618       4.329836  122.3664       4.329836  105.7971 2.046293  110.6050 1.957341  -4.807968      2.831696 
1 1 1 15 2  13 o 64.22791 2.167173  41.47272       1.954889  47.07890       3.909778  35.86656       3.909778  68.59219 2.850017  59.86363 3.265571  8.728558       4.334345 
1 1 1 15 2  14 o 31.35616 4.426357  10.14603       1.922577  8.078053       3.845154  12.21402       3.845154  27.81256 6.929868  34.89977 5.508853  -7.087206      8.852714 
1 1 1 15 2  15 o 122.8569 1.822628  151.0434       3.166597  152.7075       6.333194  149.3793       6.333194  123.5341 2.563338  122.1796 2.591755  1.354492       3.645257 
1 1 1 15 2  16 o 49.95293 3.432209  25.02581       2.423416  25.94671       4.846832  24.10491       4.846832  50.87470 4.763500  49.03117 4.942603  1.843525       6.864419 
1 1 1 15 2  17 o 147.4048 1.460511  217.7358       3.037348  200.4004       6.074697  235.0713       6.074697  141.5246 2.146163  153.2851 1.981503  -11.76047      2.921022 
1 1 1 15 2  18 o 107.2029 1.668825  115.7908       2.504197  134.8065       5.008393  96.77508       5.008393  116.0719 2.157452  98.33385 2.546627  17.73809       3.337650 
1 1 1 15 2  19 o 240.5839 1.776198  579.4065       6.042384  567.8871       12.08477  590.9258       12.08477  238.1898 2.536794  242.9779 2.486804  -4.788071      3.552396 
1 1 1 15 2  20 o 118.9044 1.682015  141.5437       2.827319  146.0835       5.654637  137.0038       5.654637  120.8134 2.340236  116.9953 2.416608  3.818085       3.364030 
1 1 1 15 2  21 f 96.34644 1.922208  93.34999       2.601133  105.9194       5.202266  80.78053       5.202266  102.8695 2.528576  89.82339 2.895831  13.04610       3.844416 
1 1 1 15 2  22 o 68.97211 2.810543  48.01595       2.714226  55.77088       5.428452  40.26102       5.428452  74.59389 3.638670  63.35032 4.284471  11.24358       5.621086 
1 1 1 15 2  23 o 167.4949 1.807702  280.9224       4.281368  286.3508       8.562737  275.4940       8.562737  169.1154 2.531625  165.8745 2.581090  3.240982       3.615405 
1 1 1 15 2  24 o 132.3713 2.028130  175.5200       3.796685  175.5200       7.593370  175.5200       7.593370  132.3713 2.868209  132.3713 2.868209  0.000000       4.056260 
1 1 1 15 2  25 o 121.1143 2.198035  147.0044       3.764373  149.6379       7.528745  144.3710       7.528745  122.2015 3.080463  120.0272 3.136267  2.174355       4.396070 
1 1 1 15 2  26 o 117.9203 2.390902  139.7503       3.974402  152.6106       7.948804  126.8901       7.948804  123.3733 3.221445  112.4674 3.533827  10.90588       4.781803 
1 1 1 15 2  27 o 169.6691 2.116318  288.8066       5.073017  303.6379       10.14603  273.9753       10.14603  174.0397 2.914862  165.2984 3.069006  8.741302       4.232637 
1 1 1 15 2  28 o 125.0704 2.749805  157.2312       4.862988  160.4301       9.725976  154.0323       9.725976  126.3492 3.848847  123.7915 3.928369  2.557686       5.499610 
1 1 1 15 2  29 o 31.15063 8.107081  8.449644       4.701427  8.078053       9.402855  8.821234       9.402855  30.81644 11.44790  31.48481 11.48236  -0.6683636     16.21416 
1 1 1 15 2  30 o 33.82354 8.607246  10.77612       5.283047  8.885859       10.56609  12.66639       10.56609  32.18698 12.09979  35.46010 12.24475  -3.273121      17.21449 
1 1 1 15 2  31 o 43.52018 12.13460  21.16450       10.95384  21.16450       10.95384  ?              ?         43.52018 12.13460  ?        ?         ?              ?        
1 1 1 15 2  32 o 24.57612 11.32049  -7.690307      12.92488  -7.690307      12.92488  ?              ?         24.57612 11.32049  ?        ?         ?              ?        
1 1 1 15 2  33 o 62.59308 12.83117  45.26941       15.50986  45.26941       15.50986  ?              ?         62.59308 12.83117  ?        ?         ?              ?        
1 1 1 15 2  34 o 102.2436 8.517053  111.1863       17.41628  111.1863       17.41628  ?              ?         102.2436 8.517053  ?        ?         ?              ?        
1 1 1 15 2  35 o 30.36801 13.94636  -5.428452      19.45195  -5.428452      19.45195  ?              ?         30.36801 13.94636  ?        ?         ?              ?        
1 1 1 15 2  36 o 64.48555 16.47382  56.74025       21.32606  56.74025       21.32606  ?              ?         64.48555 16.47382  ?        ?         ?              ?        
1 1 1 15 3  0  o 220.3018 2.736389  485.6203       12.05246  485.6203       12.05246  485.6203       12.05246  220.3018 2.736389  220.3018 2.736389  0.000000       0.000000 
1 1 1 15 3  1  o 233.6159 1.462145  545.8502       4.830676  546.0441       9.661352  545.6564       9.661352  233.6574 2.067418  233.5744 2.068153  0.8299255E-01  2.924290 
1 1 1 15 3  2  o 384.7767 2.065999  1482.210       11.22849  1397.568       22.45699  1566.852       22.45699  373.7779 3.004055  395.7755 2.837087  -21.99762      4.131998 
1 1 1 15 3  3  o 442.3386 2.302176  1957.991       14.39509  1890.458       28.79018  2025.524       28.79018  434.7050 3.311462  449.9721 3.199107  -15.26718      4.604353 
1 1 1 15 3  4  o 606.1225 3.036243  3677.776       26.01133  3534.019       52.02267  3821.533       52.02267  594.2637 4.377069  617.9813 4.209082  -23.71753      6.072487 
1 1 1 15 3  5  o 262.4197 1.520528  689.1226       5.638482  657.4890       11.27696  720.7562       11.27696  256.3924 2.199161  268.4470 2.100408  -12.05463      3.041056 
1 1 1 15 3  6  o 164.2851 1.279824  270.9540       2.956567  237.6886       5.913135  304.2195       5.913135  154.1608 1.917847  174.4094 1.695189  -20.24860      2.559649 
1 1 1 15 3  7  o 249.0095 1.606225  620.3138       5.654637  638.0046       11.30927  602.6228       11.30927  252.5618 2.238913  245.4573 2.303716  7.104523       3.212450 
1 1 1 15 3  8  o 234.4201 1.565566  549.9377       5.186110  524.8473       10.37222  575.0282       10.37222  229.0685 2.263999  239.7717 2.162937  -10.70317      3.131132 
1 1 1 15 3  9  o 140.7485 1.286068  198.5101       2.552665  215.7163       5.105330  181.3038       5.105330  146.8609 1.738151  134.6361 1.895973  12.22481       2.572136 
1 1 1 15 3  10 o 155.3747 1.368016  241.5176       3.005036  248.5132       6.010072  234.5221       6.010072  157.6259 1.906435  153.1235 1.962491  4.502396       2.736031 
1 1 1 15 3  11 o 342.9951 2.064551  1178.168       10.00063  1106.693       20.00126  1249.643       20.00126  332.5759 3.007022  353.4143 2.829719  -20.83835      4.129103 
1 1 1 15 3  12 f 329.7026 2.034235  1087.774       9.483635  1109.246       18.96727  1066.303       18.96727  332.9587 2.848291  326.4464 2.905113  6.512329       4.068470 
1 1 1 15 3  13 o 140.8494 1.392534  198.9786       2.762694  219.4969       5.525389  178.4604       5.525389  148.1332 1.865007  133.5657 2.068417  14.56750       2.785067 
1 1 1 15 3  14 o 87.31248 1.770051  76.38608       2.181074  82.07302       4.362149  70.69912       4.362149  90.56915 2.408187  84.05581 2.594793  6.513336       3.540102 
1 1 1 15 3  15 o 155.6108 1.829106  242.4062       4.022871  252.0353       8.045741  232.7772       8.045741  158.7048 2.534814  152.5169 2.637656  6.187897       3.658212 
1 1 1 15 3  16 o 189.1684 1.789704  358.3909       4.782208  338.2443       9.564416  378.5376       9.564416  183.8433 2.601241  194.4935 2.458802  -10.65013      3.579408 
1 1 1 15 3  17 o 99.27771 1.717245  98.72996       2.407260  105.0793       4.814519  92.38062       4.814519  102.4755 2.349108  96.07993 2.505476  6.395546       3.434490 
1 1 1 15 3  18 o 93.58806 1.806604  87.66304       2.391104  87.69535       4.782208  87.63073       4.782208  93.60532 2.554453  93.57080 2.555395  0.3452301E-01  3.613208 
1 1 1 15 3  19 o 120.0166 1.678676  144.3548       2.843475  133.8049       5.686950  154.9048       5.686950  115.6214 2.459297  124.4118 2.285534  -8.790398      3.357351 
1 1 1 15 3  20 o 77.15290 2.271638  59.98763       2.455728  50.63324       4.911457  69.34201       4.911457  71.09066 3.454361  83.21514 2.951060  -12.12448      4.543277 
1 1 1 15 3  21 o 102.2170 1.946421  104.6593       2.811163  109.7646       5.622325  99.55394       5.622325  104.7143 2.684603  99.71967 2.819065  4.994598       3.892843 
1 1 1 15 3  22 o 190.7534 1.641758  364.3364       4.426773  351.2984       8.853546  377.3744       8.853546  187.3359 2.363014  194.1709 2.279834  -6.835007      3.283516 
1 1 1 15 3  23 o 80.50049 2.698003  65.01217       3.069660  62.39489       6.139321  67.62946       6.139321  78.87486 3.891811  82.12613 3.737739  -3.251274      5.396007 
1 1 1 15 3  24 f 83.59876 2.705952  70.56987       3.166597  82.10533       6.333194  59.03442       6.333194  90.49806 3.499077  76.69946 4.128578  13.79860       5.411903 
1 1 1 15 3  25 f 246.3279 1.732629  608.2128       6.026228  647.6660       12.05246  568.7596       12.05246  254.3362 2.369395  238.3196 2.528633  16.01653       3.465258 
1 1 1 15 3  26 o 95.19891 2.896546  91.86363       3.845154  109.4092       7.690307  74.31809       7.690307  104.4141 3.682599  85.98372 4.471955  18.43040       5.793093 
1 1 1 15 3  27 o 29.72257 6.795312  6.462442       3.909778  -3.231221      7.819556  16.15611       7.819556  20.55243 9.204729  38.89271 9.998901  -18.34028      13.59062 
1 1 1 15 3  28 o 79.49914 4.270742  64.30131       4.766051  55.41545       9.532103  73.18716       9.532103  73.91048 6.448411  85.08779 5.601334  -11.17731      8.541484 
1 1 1 15 3  29 o 166.7168 2.446061  279.7753       5.751574  303.3794       11.50315  256.1712       11.50315  173.7959 3.309385  159.6377 3.602893  14.15820       4.892123 
1 1 1 15 3  30 o 26.55638 7.574826  -0.5816197     5.040706  -11.98783      10.08141  10.82459       10.08141  19.60196 9.347715  33.51080 11.92192  -13.90883      15.14965 
1 1 1 15 3  31 o 49.20529 12.32707  27.30382       12.11708  27.30382       12.11708  ?              ?         49.20529 12.32707  ?        ?         ?              ?        
1 1 1 15 3  32 o 105.3203 4.288113  113.8359       6.365506  103.3344       12.73101  124.3374       12.73101  100.3348 6.344267  110.3058 5.770783  -9.970993      8.576226 
1 1 1 15 3  33 o 81.19983 9.610118  70.76376       15.60680  70.76376       15.60680  ?              ?         81.19983 9.610118  ?        ?         ?              ?        
1 1 1 15 3  34 o 90.35461 9.780786  88.56778       17.67478  88.56778       17.67478  ?              ?         90.35461 9.780786  ?        ?         ?              ?        
1 1 1 15 3  35 o 37.40992 15.69681  11.63240       19.83970  11.63240       19.83970  ?              ?         37.40992 15.69681  ?        ?         ?              ?        
1 1 1 15 3  36 o 24.71122 12.17472  -33.86320      21.64918  -33.86320      21.64918  ?              ?         24.71122 12.17472  ?        ?         ?              ?        
1 1 1 15 4  0  o 282.7288 3.229552  799.8243       18.25640  799.8243       18.25640  799.8243       18.25640  282.7288 3.229552  282.7288 3.229552  0.000000       0.000000 
1 1 1 15 4  1  o 281.8301 1.610311  794.7835       6.413974  828.0005       12.82795  761.5665       12.82795  287.7232 2.229217  275.9371 2.324434  11.78616       3.220621 
1 1 1 15 4  2  o 210.3342 1.319852  442.4673       3.925934  445.3916       7.851868  439.5431       7.851868  211.0294 1.860373  209.6391 1.872711  1.390289       2.639704 
1 1 1 15 4  3  o 294.2111 1.677878  865.9350       6.979438  843.0256       13.95888  888.8444       13.95888  290.3178 2.404069  298.1045 2.341273  -7.786682      3.355757 
1 1 1 15 4  4  o 164.0831 1.268017  269.3870       2.940411  257.9161       5.880823  280.8578       5.880823  160.5876 1.831033  167.5785 1.754647  -6.990875      2.536034 
1 1 1 15 4  5  o 46.23804 2.224129  21.39068       1.454050  20.87369       2.908099  21.90768       2.908099  45.67899 3.183191  46.79710 3.107136  -1.118114      4.448258 
1 1 1 15 4  6  o 245.6692 1.609157  603.7053       5.590013  614.4167       11.18003  592.9938       11.18003  247.8493 2.255408  243.4891 2.295796  4.360153       3.218314 
1 1 1 15 4  7  o 288.2583 1.803345  831.1993       7.351028  820.4071       14.70206  841.9918       14.70206  286.3863 2.566823  290.1303 2.533699  -3.743988      3.606690 
1 1 1 15 4  8  o 128.1780 1.323357  164.6792       2.391104  179.9467       4.782208  149.4117       4.782208  134.1336 1.782629  122.2224 1.956355  11.91119       2.646714 
1 1 1 15 4  9  o 337.7341 1.985851  1141.267       9.483635  1119.037       18.96727  1163.498       18.96727  334.4429 2.835651  341.0253 2.780918  -6.582367      3.971703 
1 1 1 15 4  10 o 593.5264 3.299084  3527.411       27.69157  3535.473       55.38313  3519.349       55.38313  594.2054 4.660268  592.8472 4.670945  1.358215       6.598168 
1 1 1 15 4  11 o 121.1181 1.339589  146.7459       2.294167  149.7994       4.588334  143.6924       4.588334  122.3786 1.874647  119.8575 1.914079  2.521103       2.679179 
1 1 1 15 4  12 o 124.6883 1.387622  155.8256       2.439572  169.7038       4.879144  141.9476       4.879144  130.2534 1.872943  119.1232 2.047940  11.13023       2.775243 
1 1 1 15 4  13 o 226.8216 1.539905  515.5252       4.927613  474.0848       9.855226  556.9656       9.855226  217.6866 2.263627  235.9566 2.088355  -18.27003      3.079811 
1 1 1 15 4  14 o 109.2558 1.505784  119.4259       2.326479  118.0042       4.652959  120.8477       4.652959  108.6052 2.142144  109.9065 2.116781  -1.301292      3.011569 
1 1 1 15 4  15 o 175.1472 1.768352  307.0468       4.378305  317.2736       8.756610  296.8200       8.756610  178.0667 2.458801  172.2277 2.542161  5.838989       3.536705 
1 1 1 15 4  16 o 24.32819 5.945529  5.056861       2.584977  7.754931       5.169954  2.358792       5.169954  27.71918 8.510809  20.93720 8.304421  6.781977       11.89106 
1 1 1 15 4  17 o 212.4660 1.594010  452.1448       4.782208  423.2577       9.564416  481.0319       9.564416  205.6679 2.325208  219.2640 2.181027  -13.59610      3.188020 
1 1 1 15 4  18 o 249.0775 1.798515  621.0892       6.333194  602.8489       12.66639  639.3295       12.66639  245.4159 2.580596  252.7390 2.505823  -7.323120      3.597031 
1 1 1 15 4  19 o 178.3856 1.618050  319.0186       4.071339  292.5225       8.142678  345.5145       8.142678  170.9590 2.381471  185.8122 2.191104  -14.85323      3.236100 
1 1 1 15 4  20 o 184.9773 1.661452  342.4772       4.345993  347.2917       8.691985  337.6626       8.691985  186.2787 2.333060  183.6759 2.366120  2.602768       3.322904 
1 1 1 15 4  21 o 90.49260 2.083578  82.00840       2.665757  79.81117       5.331515  84.20564       5.331515  89.27856 2.985888  91.70664 2.906832  -2.428078      4.167157 
1 1 1 15 4  22 o 98.48701 2.075323  97.84138       2.859631  114.2560       5.719262  81.42678       5.719262  106.8204 2.677046  90.15363 3.171953  16.66677       4.150646 
1 1 1 15 4  23 o 93.49662 2.388424  88.05078       3.134285  100.4587       6.268569  75.64290       6.268569  100.1321 3.130150  86.86115 3.608385  13.27095       4.776849 
1 1 1 15 4  24 o 179.6191 1.895355  323.1060       4.814519  324.9316       9.629039  321.2804       9.629039  180.1273 2.672843  179.1109 2.688010  1.016388       3.790711 
1 1 1 15 4  25 o 140.7259 1.956961  198.4131       3.893622  193.0978       7.787243  203.7285       7.787243  138.8373 2.804449  142.6144 2.730174  -3.777100      3.913922 
1 1 1 15 4  26 o 66.21138 3.962204  44.41314       3.683592  50.47168       7.367185  38.35460       7.367185  70.78653 5.203804  61.63623 5.976343  9.150303       7.924408 
1 1 1 15 4  27 o 42.47403 8.461673  19.37117       5.299203  18.83802       10.59841  19.90433       10.59841  41.93406 12.01564  43.01401 11.91738  -1.079948      16.92335 
1 1 1 15 4  28 f 110.7912 2.983079  124.4666       4.620646  103.0113       9.241293  145.9220       9.241293  101.1084 4.569991  120.4740 3.835390  -19.36554      5.966157 
1 1 1 15 4  29 o 24.13988 7.462928  -1.389425      4.846832  -0.3231221     9.693664  -2.455728      9.693664  24.76655 10.69863  23.51321 10.40772  1.253338       14.92586 
1 1 1 15 4  30 o 70.03705 6.280717  53.29899       5.686950  72.96098       11.37390  33.63702       11.37390  84.44260 6.734692  55.63150 10.60347  28.81111       12.56143 
1 1 1 15 4  31 o 40.10349 13.03544  17.67478       11.95552  17.67478       11.95552  ?              ?         40.10349 13.03544  ?        ?         ?              ?        
1 1 1 15 4  32 o 30.59588 13.06387  2.778851       14.15275  2.778851       14.15275  ?              ?         30.59588 13.06387  ?        ?         ?              ?        
1 1 1 15 4  33 o 33.17742 13.66982  7.464121       14.63743  7.464121       14.63743  ?              ?         33.17742 13.66982  ?        ?         ?              ?        
1 1 1 15 4  34 o 97.33453 8.116685  100.3941       15.80067  100.3941       15.80067  ?              ?         97.33453 8.116685  ?        ?         ?              ?        
1 1 1 15 4  35 o 34.87251 14.97979  7.302560       18.80571  7.302560       18.80571  ?              ?         34.87251 14.97979  ?        ?         ?              ?        
1 1 1 15 4  36 o 37.89867 15.98998  14.05581       20.77675  14.05581       20.77675  ?              ?         37.89867 15.98998  ?        ?         ?              ?        
1 1 1 15 5  0  f 157.9227 2.497613  249.6119       7.884180  249.6119       7.884180  249.6119       7.884180  157.9227 2.497613  157.9227 2.497613  0.000000       0.000000 
1 1 1 15 5  1  o 472.0348 2.440602  2229.801       16.28536  2153.965       32.57071  2305.638       32.57071  464.0018 3.509762  480.0677 3.392304  -16.06592      4.881204 
1 1 1 15 5  2  o 279.2267 1.591988  781.3094       6.268569  849.4235       12.53714  713.1952       12.53714  291.4236 2.151016  267.0297 2.347517  24.39389       3.183977 
1 1 1 15 5  3  o 744.3239 3.630173  5545.956       38.20919  5463.123       76.41839  5628.788       76.41839  738.7596 5.172074  749.8881 5.095320  -11.12854      7.260347 
1 1 1 15 5  4  o 270.7682 1.550131  733.8266       5.929292  694.0987       11.85858  773.5544       11.85858  263.4320 2.250786  278.1043 2.132039  -14.67230      3.100262 
1 1 1 15 5  5  o 168.7738 1.231936  284.8806       2.940411  284.8968       5.880823  284.8645       5.880823  168.7786 1.742171  168.7690 1.742270  0.9567261E-02  2.463871 
1 1 1 15 5  6  o 172.1083 1.295409  296.4161       3.150441  310.1972       6.300881  282.6349       6.300881  176.1120 1.788885  168.1047 1.874094  8.007248       2.590818 
1 1 1 15 5  7  o 91.47047 1.449267  83.70479       1.874108  86.24129       3.748217  81.16827       3.748217  92.85699 2.018274  90.08396 2.080402  2.773026       2.898535 
1 1 1 15 5  8  o 198.1787 1.377838  392.8519       3.861310  387.0680       7.722619  398.6358       7.722619  196.7194 1.962851  199.6379 1.934156  -2.918518      2.755675 
1 1 1 15 5  9  o 279.5115 1.769821  781.5839       6.995594  773.0697       13.99119  790.0983       13.99119  277.9885 2.516505  281.0346 2.489229  -3.046112      3.539641 
1 1 1 15 5  10 o 226.0851 1.502893  511.7769       4.798364  480.1918       9.596727  543.3622       9.596727  219.0999 2.190035  233.0704 2.058762  -13.97049      3.005787 
1 1 1 15 5  11 o 140.5925 1.324725  197.7346       2.633445  193.3886       5.266891  202.0806       5.266891  139.0469 1.893926  142.1381 1.852737  -3.091202      2.649451 
1 1 1 15 5  12 o 120.5674 1.406706  145.7119       2.391104  158.9438       4.782208  132.4801       4.782208  126.0548 1.896877  115.0801 2.077773  10.97465       2.813411 
1 1 1 15 5  13 o 141.1807 1.367950  199.4310       2.730382  205.2149       5.460764  193.6471       5.460764  143.2291 1.906304  139.1323 1.962436  4.096802       2.735900 
1 1 1 15 5  14 o 91.05258 1.807304  82.97776       2.326479  85.40118       4.652959  80.55435       4.652959  92.38335 2.518289  89.72180 2.592992  2.661552       3.614607 
1 1 1 15 5  15 o 245.8450 1.756607  604.8201       6.107008  611.9287       12.21402  597.7113       12.21402  247.2908 2.469566  244.3992 2.498784  2.891541       3.513215 
1 1 1 15 5  16 o 304.4365 2.071419  927.7645       8.918171  923.2570       17.83634  932.2720       17.83634  303.6962 2.936544  305.1768 2.922297  -1.480621      4.142838 
1 1 1 15 5  17 o 336.5747 2.132397  1134.369       10.14603  1097.969       20.29207  1170.768       20.29207  331.1673 3.063719  341.9821 2.966832  -10.81476      4.264794 
1 1 1 15 5  18 o 82.02636 1.894855  67.37096       2.197231  69.53588       4.394461  65.20604       4.394461  83.34601 2.636276  80.70671 2.722488  2.639297       3.789709 
1 1 1 15 5  19 o 181.3239 1.614232  329.2292       4.135963  313.7839       8.271927  344.6743       8.271927  177.0649 2.335846  185.5829 2.228633  -8.518036      3.228465 
1 1 1 15 5  20 o 148.5934 1.624425  221.1771       3.408938  234.5221       6.817877  207.8322       6.817877  153.0838 2.226845  144.1030 2.365627  8.980850       3.248851 
1 1 1 15 5  21 o 117.6741 1.835501  138.6517       3.053504  142.8846       6.107008  134.4188       6.107008  119.4727 2.555817  115.8756 2.635158  3.597137       3.671002 
1 1 1 15 5  22 f 72.11481 2.465556  52.26500       2.504197  57.70961       5.008393  46.82039       5.008393  75.88977 3.299782  68.33985 3.664328  7.549919       4.931111 
1 1 1 15 5  23 o 46.94463 4.210409  22.19849       2.795006  21.84306       5.590013  22.55393       5.590013  46.56606 6.002239  47.32320 5.906208  -0.7571373     8.420817 
1 1 1 15 5  24 o 156.4505 1.908908  245.3951       4.216744  261.4381       8.433488  229.3521       8.433488  161.5777 2.609732  151.3233 2.786579  10.25436       3.817816 
1 1 1 15 5  25 o 203.3371 1.810556  414.3072       5.202266  433.5006       10.40453  395.1138       10.40453  208.0567 2.500408  198.6175 2.619239  9.439224       3.621113 
1 1 1 15 5  26 o 61.01038 4.277990  37.64373       3.683592  40.39027       7.367185  34.89719       7.367185  63.26125 5.822825  58.75950 6.268931  4.501755       8.555980 
1 1 1 15 5  27 o 139.5272 2.349358  195.7635       4.620646  213.9392       9.241293  177.5879       9.241293  146.0405 3.163950  133.0139 3.473809  13.02658       4.698715 
1 1 1 15 5  28 o 99.52306 3.327673  100.0871       4.669115  91.08812       9.338230  109.0860       9.338230  95.00202 4.914753  104.0441 4.487630  -9.042084      6.655345 
1 1 1 15 5  29 o 36.14993 8.180804  13.11876       4.992237  6.688628       9.984474  19.54889       9.984474  30.02168 11.63472  42.27819 11.50371  -12.25651      16.36161 
1 1 1 15 5  30 o 55.05670 6.866443  32.24759       5.234579  33.60470       10.46916  30.89048       10.46916  56.72099 9.228645  53.39241 10.16977  3.328579       13.73289 
1 1 1 15 5  31 o 91.08318 4.545492  85.32040       5.832355  93.77004       11.66471  76.87076       11.66471  95.72160 6.093039  86.44475 6.746916  9.276855       9.090984 
1 1 1 15 5  32 o 53.02607 12.97610  32.50608       13.66807  32.50608       13.66807  ?              ?         53.02607 12.97610  ?        ?         ?              ?        
1 1 1 15 5  33 o 127.6941 4.562697  168.7667       8.239614  169.0898       16.47923  168.4436       16.47923  127.8206 6.446232  127.5676 6.459018  0.2530441      9.125395 
1 1 1 15 5  34 o 31.58827 14.09621  -0.2261855     18.19178  -0.2261855     18.19178  ?              ?         31.58827 14.09621  ?        ?         ?              ?        
1 1 1 15 5  35 o 76.99282 12.54838  69.01889       19.32270  69.01889       19.32270  ?              ?         76.99282 12.54838  ?        ?         ?              ?        
1 1 1 15 5  36 o 83.50134 12.17009  82.84852       20.32438  82.84852       20.32438  ?              ?         83.50134 12.17009  ?        ?         ?              ?        
1 1 1 15 6  0  o 311.7578 3.530136  972.5330       22.00462  972.5330       22.00462  972.5330       22.00462  311.7578 3.530136  311.7578 3.530136  0.000000       0.000000 
1 1 1 15 6  1  o 252.4620 1.512317  637.7462       5.396140  611.7672       10.79228  663.7252       10.79228  247.3168 2.181874  257.6071 2.094717  -10.29030      3.024634 
1 1 1 15 6  2  o 187.7358 1.376834  352.7686       3.651280  333.2682       7.302560  372.2690       7.302560  182.5422 2.000239  192.9294 1.892547  -10.38716      2.753669 
1 1 1 15 6  3  o 413.0939 2.403286  1707.281       14.03966  1722.370       28.07932  1692.191       28.07932  414.9203 3.383700  411.2674 3.413754  3.652893       4.806572 
1 1 1 15 6  4  o 522.0560 2.946491  2728.040       21.74612  2643.818       43.49224  2812.261       43.49224  513.9897 4.230848  530.1224 4.102094  -16.13269      5.892983 
1 1 1 15 6  5  o 390.2423 2.327325  1523.634       12.84410  1529.628       25.68821  1517.640       25.68821  391.0103 3.284851  389.4744 3.297805  1.535950       4.654650 
1 1 1 15 6  6  o 212.0208 1.519930  449.7214       4.556022  462.4847       9.112044  436.9581       9.112044  215.0307 2.118778  209.0109 2.179801  6.019836       3.039861 
1 1 1 15 6  7  f 380.1604 2.229924  1446.085       11.98783  1426.003       23.97566  1466.167       23.97566  377.5192 3.175423  382.8017 3.131603  -5.282532      4.459849 
1 1 1 15 6  8  o 464.6768 2.647800  2162.382       17.38397  2055.089       34.76794  2269.675       34.76794  453.1320 3.836404  476.2217 3.650394  -23.08972      5.295599 
1 1 1 15 6  9  o 447.9821 2.563051  2009.933       16.22073  1902.995       32.44146  2116.870       32.44146  436.0467 3.719953  459.9176 3.526878  -23.87088      5.126101 
1 1 1 15 6  10 o 409.6442 2.349328  1679.880       13.60344  1618.680       27.20688  1741.079       27.20688  402.1743 3.382474  417.1140 3.261325  -14.93961      4.698656 
1 1 1 15 6  11 o 254.4664 1.670089  647.8115       6.010072  644.0794       12.02014  651.5435       12.02014  253.7331 2.368659  255.1997 2.355046  -1.466599      3.340178 
1 1 1 15 6  12 o 42.56947 3.795325  19.51658       2.019513  28.53168       4.039027  10.50147       4.039027  53.38166 3.783159  31.75729 6.580704  21.62438       7.590649 
1 1 1 15 6  13 o 64.28278 2.061679  41.35963       1.874108  40.74570       3.748217  41.97356       3.748217  63.80526 2.937232  64.76030 2.893916  -0.9550438     4.123358 
1 1 1 15 6  14 o 178.2276 1.835481  318.1299       4.620646  336.3701       9.241293  299.8896       9.241293  183.3447 2.520196  173.1105 2.669190  10.23424       3.670962 
1 1 1 15 6  15 o 117.3610 1.587407  137.8601       2.633445  132.9971       5.266891  142.7230       5.266891  115.2892 2.284207  119.4329 2.204959  -4.143616      3.174814 
1 1 1 15 6  16 o 278.0022 2.026430  773.7160       7.964961  753.5208       15.92992  793.9111       15.92992  274.3700 2.903000  281.6343 2.828121  -7.264343      4.052861 
1 1 1 15 6  17 o 212.6073 1.569891  452.4841       4.717583  469.9488       9.435166  435.0193       9.435166  216.7146 2.176865  208.5000 2.262630  8.214569       3.139782 
1 1 1 15 6  18 o 126.0036 1.656874  159.9131       2.924255  134.5157       5.848510  185.3105       5.848510  115.9255 2.522530  136.0816 2.148898  -20.15610      3.313747 
1 1 1 15 6  19 o 220.2745 1.671348  485.8949       5.202266  463.2925       10.40453  508.4973       10.40453  215.1440 2.418040  225.4050 2.307965  -10.26102      3.342696 
1 1 1 15 6  20 o 128.3991 1.669300  165.3577       3.021192  180.8192       6.042384  149.8964       6.042384  134.4199 2.247578  122.3783 2.468733  12.04166       3.338599 
1 1 1 15 6  21 o 200.4577 1.675689  402.2547       4.749896  395.4046       9.499791  409.1049       9.499791  198.7491 2.389895  202.1664 2.349498  -3.417267      3.351379 
1 1 1 15 6  22 o 33.80045 4.652925  12.52098       2.245699  3.715904       4.491398  21.32606       4.491398  21.52489 7.927415  46.07600 4.873902  -24.55111      9.305849 
1 1 1 15 6  23 o 83.39491 2.479771  69.72975       2.924255  70.95763       5.848510  68.50189       5.848510  84.13110 3.475832  82.65874 3.537745  1.472359       4.959541 
1 1 1 15 6  24 o 164.2106 1.948794  270.1624       4.523710  261.0181       9.047421  279.3068       9.047421  161.4262 2.802339  166.9949 2.708891  -5.568680      3.897588 
1 1 1 15 6  25 o 88.99589 2.801743  79.56882       3.522031  75.09358       7.044063  84.04408       7.044063  86.48159 4.072579  91.51019 3.848786  -5.028595      5.603486 
1 1 1 15 6  26 o 83.48190 3.269192  70.27907       3.845154  63.29962       7.690307  77.25851       7.690307  79.30169 4.848766  87.66212 4.386334  -8.360428      6.538383 
1 1 1 15 6  27 o 69.80525 4.487332  49.48615       4.410617  54.73689       8.821234  44.23542       8.821234  73.56625 5.995436  66.04427 6.678274  7.521980       8.974664 
1 1 1 15 6  28 o 107.2344 3.002162  116.2755       4.523710  101.2342       9.047421  131.3168       9.047421  100.2211 4.513730  114.2477 3.959563  -14.02660      6.004323 
1 1 1 15 6  29 o 57.43610 6.435642  35.94734       4.846832  49.37306       9.693664  22.52161       9.693664  69.48785 6.975079  45.38436 10.81750  24.10349       12.87128 
1 1 1 15 6  30 o 34.11063 12.31505  11.11540       10.79228  11.11540       10.79228  ?              ?         34.11063 12.31505  ?        ?         ?              ?        
1 1 1 15 6  31 o 91.39510 4.994769  86.22514       6.446287  80.97441       12.89257  91.47588       12.89257  88.52255 7.282085  94.26765 6.838282  -5.745094      9.989537 
1 1 1 15 6  32 o 63.89387 10.19020  43.84768       13.02182  43.84768       13.02182  ?              ?         63.89387 10.19020  ?        ?         ?              ?        
1 1 1 15 6  33 o 69.34746 9.784879  52.02267       13.57113  52.02267       13.57113  ?              ?         69.34746 9.784879  ?        ?         ?              ?        
1 1 1 15 6  34 o 147.3173 4.471220  226.0239       9.273605  202.3068       18.54721  249.7411       18.54721  139.2676 6.658841  155.3669 5.968841  -16.09938      8.942439 
1 1 1 15 6  35 o 105.8353 9.357648  122.9480       19.80739  122.9480       19.80739  ?              ?         105.8353 9.357648  ?        ?         ?              ?        
1 1 1 15 7  0  o 73.48239 2.867718  54.25220       4.200588  54.25220       4.200588  54.25220       4.200588  73.48239 2.867718  73.48239 2.867718  0.000000       0.000000 
1 1 1 15 7  1  o 191.7297 1.394843  368.8116       3.764373  327.7105       7.528745  409.9127       7.528745  181.0112 2.079635  202.4482 1.859425  -21.43700      2.789685 
1 1 1 15 7  2  o 254.3083 1.628499  647.4883       5.848510  607.6635       11.69702  687.3131       11.69702  246.4783 2.372830  262.1383 2.231078  -15.66006      3.256997 
1 1 1 15 7  3  o 474.0186 2.704588  2248.704       18.12715  2198.329       36.25430  2299.079       36.25430  468.7050 3.867497  479.3322 3.781752  -10.62720      5.409176 
1 1 1 15 7  4  o 317.0121 1.909975  1005.330       8.562737  999.1906       17.12547  1011.469       17.12547  316.0439 2.709351  317.9805 2.692850  -1.936615      3.819951 
1 1 1 15 7  5  o 87.06400 1.488958  76.03065       1.825640  68.01721       3.651280  84.04408       3.651280  82.46196 2.213918  91.66604 1.991621  -9.204079      2.977917 
1 1 1 15 7  6  o 436.0424 2.512110  1903.803       15.47755  1811.972       30.95510  1995.635       30.95510  425.5123 3.637393  446.5724 3.465855  -21.06015      5.024219 
1 1 1 15 7  7  o 141.5611 1.283274  200.4488       2.568821  203.7608       5.137642  197.1368       5.137642  142.7309 1.799765  140.3913 1.829758  2.339645       2.566548 
1 1 1 15 7  8  o 198.1801 1.462085  393.5143       4.087495  361.3798       8.174990  425.6488       8.174990  190.0727 2.150490  206.2875 1.981456  -16.21477      2.924170 
1 1 1 15 7  9  o 213.6879 1.459943  456.8462       4.410617  469.8196       8.821234  443.8729       8.821234  216.7235 2.035136  210.6523 2.093790  6.071152       2.919886 
1 1 1 15 7  10 o 323.8798 1.979132  1049.711       9.063575  1027.334       18.12715  1072.087       18.12715  320.4254 2.828607  327.3342 2.768906  -6.908783      3.958264 
1 1 1 15 7  11 o 199.9323 1.418004  400.0414       4.006714  383.2552       8.013429  416.8276       8.013429  195.7344 2.047016  204.1303 1.962822  -8.395950      2.836009 
1 1 1 15 7  12 o 294.7599 1.868132  869.4248       7.787243  875.2086       15.57449  863.6409       15.57449  295.7410 2.633129  293.7788 2.650717  1.962219       3.736264 
1 1 1 15 7  13 o 127.6717 1.427989  163.4675       2.568821  179.6236       5.137642  147.3114       5.137642  133.9989 1.917046  121.3445 2.116965  12.65443       2.855977 
1 1 1 15 7  14 o 118.8347 1.799884  141.4306       3.021192  149.4440       6.042384  133.4171       6.042384  122.2064 2.472205  115.4630 2.616588  6.743340       3.599768 
1 1 1 15 7  15 o 110.7209 1.553447  122.9641       2.423416  135.1620       4.846832  110.7663       4.846832  116.2293 2.085031  105.2125 2.303353  11.01677       3.106894 
1 1 1 15 7  16 o 176.7157 1.676785  312.7984       4.184432  332.2342       8.368864  293.3626       8.368864  182.2149 2.296427  171.2165 2.443941  10.99832       3.353569 
1 1 1 15 7  17 o 85.80156 1.925161  73.89803       2.326479  81.58834       4.652959  66.20773       4.652959  90.28301 2.576874  81.32011 2.860891  8.962906       3.850322 
1 1 1 15 7  18 o 225.1425 1.578246  507.3179       5.024549  516.1876       10.04910  498.4482       10.04910  227.1123 2.212364  223.1727 2.251418  3.939575       3.156491 
1 1 1 15 7  19 o 114.4684 1.660961  131.3653       2.681914  142.2061       5.363828  120.5246       5.363828  119.2036 2.249859  109.7331 2.444033  9.470520       3.321922 
1 1 1 15 7  20 o 287.1099 2.011300  825.8356       8.158834  784.3790       16.31767  867.2922       16.31767  279.8903 2.915012  294.3295 2.772007  -14.43927      4.022600 
1 1 1 15 7  21 o 21.02992 5.690759  0.8562739      2.730382  6.850189       5.460764  -5.137642      5.460764  26.61875 8.809845  15.44109 7.205943  11.17766       11.38152 
1 1 1 15 7  22 o 34.73991 4.675390  12.56945       2.213387  12.37558       4.426773  12.76332       4.426773  34.46072 6.660636  35.01910 6.563004  -0.5583725     9.350780 
1 1 1 15 7  23 o 195.2521 1.779996  381.9142       4.911457  398.7973       9.822913  365.0311       9.822913  199.5755 2.460951  190.9287 2.572404  8.646835       3.559992 
1 1 1 15 7  24 o 141.2781 1.909028  199.9642       3.812841  206.0873       7.625682  193.8410       7.625682  143.4451 2.658049  139.1110 2.740862  4.334106       3.818056 
1 1 1 15 7  25 o 113.5033 2.415785  129.2327       3.877466  127.3748       7.754931  131.0907       7.754931  112.6849 3.440981  114.3218 3.391712  -1.636909      4.831569 
1 1 1 15 7  26 o 91.57066 2.746140  84.25410       3.554343  87.43685       7.108687  81.07134       7.108687  93.30853 3.809238  89.83279 3.956621  3.475739       5.492280 
1 1 1 15 7  27 o 43.61564 6.615248  20.30823       3.958246  20.84138       7.916492  19.77507       7.916492  44.22200 9.250196  43.00927 9.459381  1.212730       13.23050 
1 1 1 15 7  28 o 64.03743 5.209451  41.89278       4.717583  41.42426       9.435166  42.36131       9.435166  63.67160 7.409242  64.40325 7.325070  -0.7316475     10.41890 
1 1 1 15 7  29 o 135.4752 2.530421  185.5206       4.814519  210.4818       9.629039  160.5594       9.629039  144.6877 3.327526  126.2627 3.813096  18.42492       5.060843 
1 1 1 15 7  30 o 55.89532 7.346378  34.94566       5.541545  49.89006       11.08309  20.00126       11.08309  69.40971 7.983818  42.38094 12.33433  27.02877       14.69276 
1 1 1 15 7  31 o 99.57681 4.587313  102.2520       6.413974  88.56778       12.82795  115.9362       12.82795  92.70561 6.918647  106.4480 6.025454  -13.74239      9.174626 
1 1 1 15 7  32 o 95.66165 5.363667  95.49874       7.254092  92.89761       14.50818  98.09988       14.50818  94.30210 7.692398  97.02120 7.476812  -2.719101      10.72733 
1 1 1 15 7  33 o 88.55001 8.830667  83.72095       15.63911  83.72095       15.63911  ?              ?         88.55001 8.830667  ?        ?         ?              ?        
1 1 1 15 7  34 o 42.93928 15.16492  22.58624       16.28536  22.58624       16.28536  ?              ?         42.93928 15.16492  ?        ?         ?              ?        
1 1 1 15 7  35 o 64.66517 15.90413  55.86781       20.45363  55.86781       20.45363  ?              ?         64.66517 15.90413  ?        ?         ?              ?        
1 1 1 15 8  0  o 478.5230 5.437328  2292.422       52.02267  2292.422       52.02267  2292.422       52.02267  478.5230 5.437328  478.5230 5.437328  0.000000       0.000000 
1 1 1 15 8  1  o 140.6530 1.260169  197.9931       2.504197  187.8955       5.008393  208.0907       5.008393  137.0634 1.827035  144.2425 1.736102  -7.179062      2.520339 
1 1 1 15 8  2  o 39.66004 2.799189  15.97839       1.534830  12.11708       3.069660  19.83970       3.069660  34.79203 4.411442  44.52805 3.446884  -9.736027      5.598378 
1 1 1 15 8  3  o 301.9608 1.893858  914.0803       8.061898  830.2947       16.12379  997.8658       16.12379  288.0872 2.798422  315.8344 2.552571  -27.74713      3.787715 
1 1 1 15 8  4  o 311.9457 1.926338  973.5186       8.498112  978.3168       16.99622  968.7202       16.99622  312.7148 2.717528  311.1766 2.730961  1.538177       3.852676 
1 1 1 15 8  5  o 203.7822 1.425436  415.6643       4.103651  437.7013       8.207302  393.6274       8.207302  209.1892 1.961694  198.3753 2.068631  10.81395       2.850873 
1 1 1 15 8  6  o 209.6253 1.477043  439.5754       4.378305  446.9425       8.756610  432.2082       8.756610  211.3825 2.071271  207.8681 2.106290  3.514420       2.954086 
1 1 1 15 8  7  o 203.0946 1.454557  413.2086       4.168275  445.3269       8.336551  381.0903       8.336551  211.0018 1.975469  195.1873 2.135525  15.81448       2.909114 
1 1 1 15 8  8  o 175.8038 1.376072  309.8903       3.408938  279.5976       6.817877  340.1830       6.817877  167.1883 2.038982  184.4193 1.848472  -17.23099      2.752144 
1 1 1 15 8  9  o 162.3141 1.380809  263.7000       3.166597  276.9480       6.333194  250.4520       6.333194  166.3950 1.903060  158.2331 2.001223  8.161957       2.761617 
1 1 1 15 8  10 o 301.0824 1.832674  907.0200       7.803400  904.0957       15.60680  909.9443       15.60680  300.5968 2.595969  301.5681 2.587608  -0.9712524     3.665348 
1 1 1 15 8  11 o 311.0645 1.913710  968.3810       8.417332  948.7189       16.83466  988.0429       16.83466  307.9041 2.733751  314.2249 2.678760  -6.320862      3.827421 
1 1 1 15 8  12 o 100.0376 1.656803  100.1679       2.342635  96.29040       4.685271  104.0453       4.685271  98.09960 2.388017  101.9756 2.297251  -3.876007      3.313607 
1 1 1 15 8  13 o 35.56012 3.891299  12.95720       1.890265  15.05749       3.780529  10.85690       3.780529  38.75542 4.877419  32.36482 6.064619  6.390606       7.782598 
1 1 1 15 8  14 o 227.5601 1.691832  518.1909       5.444608  519.8389       10.88922  516.5430       10.88922  227.9221 2.388802  227.1980 2.396416  0.7241669      3.383664 
1 1 1 15 8  15 o 144.2850 1.456869  208.2845       2.972723  207.5414       5.945447  209.0277       5.945447  144.0275 2.063998  144.5425 2.056643  -0.5150757     2.913738 
1 1 1 15 8  16 o 244.9991 1.813926  600.7972       6.284725  595.4818       12.56945  606.1125       12.56945  243.9143 2.576612  246.0839 2.553896  -2.169540      3.627852 
1 1 1 15 8  17 f 151.2016 1.512808  228.9482       3.231221  216.4272       6.462442  241.4692       6.462442  147.0611 2.197196  155.3421 2.080068  -8.280975      3.025616 
1 1 1 15 8  18 o 27.06809 4.694345  7.302560       2.035670  2.100294       4.071339  12.50483       4.071339  18.86579 7.405135  35.27039 5.771610  -16.40461      9.388690 
1 1 1 15 8  19 o 143.2929 1.635359  205.5703       3.312002  197.3307       6.624004  213.8099       6.624004  140.4178 2.358677  146.1680 2.265887  -5.750183      3.270719 
1 1 1 15 8  20 o 224.9067 1.676479  506.3647       5.331515  516.4461       10.66303  496.2833       10.66303  227.1479 2.347156  222.6654 2.394407  4.482498       3.352957 
1 1 1 15 8  21 o 74.63745 2.549393  56.19094       2.665757  65.01217       5.331515  47.36971       5.331515  80.54684 3.309575  68.72807 3.878703  11.81877       5.098786 
1 1 1 15 8  22 o 186.2099 1.652406  347.4209       4.345993  367.4868       8.691985  327.3550       8.691985  191.5979 2.268289  180.8219 2.403466  10.77596       3.304812 
1 1 1 15 8  23 o 113.3202 2.096971  128.6511       3.360470  129.8628       6.720941  127.4394       6.720941  113.8548 2.951540  112.7855 2.979523  1.069283       4.193942 
1 1 1 15 8  24 o 153.6598 1.601593  236.7031       3.473563  253.7802       6.947125  219.6261       6.947125  159.2165 2.181660  148.1030 2.345370  11.11353       3.203186 
1 1 1 15 8  25 o 31.32895 6.381490  10.25913       2.988880  9.273605       5.977760  11.24465       5.977760  30.01099 9.138957  32.64692 8.909159  -2.635929      12.76298 
1 1 1 15 8  26 o 152.5538 2.183679  233.7304       4.701427  251.0013       9.402855  216.4595       9.402855  158.2144 2.971555  146.8932 3.200575  11.32118       4.367359 
1 1 1 15 8  27 o 126.5457 2.618191  160.9794       4.685271  158.8468       9.370542  163.1121       9.370542  125.7030 3.727254  127.3883 3.677945  -1.685242      5.236382 
1 1 1 15 8  28 o 38.60499 7.464128  15.99454       4.378305  9.855226       8.756610  22.13387       8.756610  31.94188 11.13575  45.26810 9.942234  -13.32622      14.92826 
1 1 1 15 8  29 o 110.0385 3.197189  122.6087       4.959925  133.6433       9.919850  111.5741       9.919850  115.0525 4.311010  105.0246 4.722633  10.02795       6.394378 
1 1 1 15 8  30 o 92.74327 4.454592  88.21235       5.832355  94.09316       11.66471  82.33152       11.66471  95.91376 6.080832  89.57279 6.511302  6.340965       8.909184 
1 1 1 15 8  31 o 56.51468 9.090809  33.73395       10.27528  33.73395       10.27528  ?              ?         56.51468 9.090809  ?        ?         ?              ?        
1 1 1 15 8  32 o 42.91903 13.57134  21.58456       13.02182  21.58456       13.02182  ?              ?         42.91903 13.57134  ?        ?         ?              ?        
1 1 1 15 8  33 o 44.98971 14.44021  24.55728       14.70206  24.55728       14.70206  ?              ?         44.98971 14.44021  ?        ?         ?              ?        
1 1 1 15 8  34 o 83.92828 10.00995  77.58163       16.80235  77.58163       16.80235  ?              ?         83.92828 10.00995  ?        ?         ?              ?        
1 1 1 15 8  35 o 26.80405 12.65718  -11.85858      18.03021  -11.85858      18.03021  ?              ?         26.80405 12.65718  ?        ?         ?              ?        
1 1 1 15 9  0  o 374.7490 4.390133  1405.743       32.89383  1405.743       32.89383  1405.743       32.89383  374.7490 4.390133  374.7490 4.390133  0.000000       0.000000 
1 1 1 15 9  1  o 717.3105 3.943405  5154.848       40.00252  5123.005       80.00504  5186.692       80.00504  715.0909 5.594048  719.5302 5.559534  -4.439270      7.886811 
1 1 1 15 9  2  o 125.7761 1.432247  160.0424       2.504197  193.8733       5.008393  126.2115       5.008393  139.2250 1.798669  112.3272 2.229376  26.89771       2.864495 
1 1 1 15 9  3  o 336.8438 1.990891  1135.209       9.483635  1123.916       18.96727  1146.502       18.96727  335.1675 2.829521  338.5201 2.801498  -3.352600      3.981781 
1 1 1 15 9  4  o 206.1941 1.484136  426.1981       4.313681  386.5510       8.627361  465.8452       8.627361  196.5800 2.194364  215.8081 1.998851  -19.22804      2.968271 
1 1 1 15 9  5  o 114.9631 1.373591  132.9809       2.213387  153.3538       4.426773  112.6081       4.426773  123.8237 1.787530  106.1025 2.086083  17.72122       2.747182 
1 1 1 15 9  6  o 129.3494 1.351393  167.3611       2.471884  164.9862       4.943769  169.7361       4.943769  128.4314 1.924673  130.2674 1.897546  -1.836060      2.702785 
1 1 1 15 9  7  o 115.7411 1.294061  134.0634       2.116450  127.8594       4.232900  140.2673       4.232900  113.0610 1.871954  118.4212 1.787223  -5.360199      2.588123 
1 1 1 15 9  8  o 141.0493 1.352814  199.0271       2.698070  194.8749       5.396140  203.1792       5.396140  139.5774 1.933027  142.5212 1.893101  -2.943741      2.705629 
1 1 1 15 9  9  o 181.9767 1.407541  331.4748       3.618968  314.9148       7.237936  348.0349       7.237936  177.4267 2.039697  186.5268 1.940187  -9.100082      2.815083 
1 1 1 15 9  10 o 46.07551 2.582467  21.27759       1.680235  22.61855       3.360470  19.93664       3.360470  47.53069 3.535053  44.62034 3.765626  2.910347       5.164934 
1 1 1 15 9  11 o 36.46532 4.137325  13.94272       2.003357  9.370542       4.006714  18.51490       4.006714  29.94852 6.837087  42.98211 4.660909  -13.03359      8.274650 
1 1 1 15 9  12 o 92.41649 1.770776  85.56275       2.310323  91.37894       4.620646  79.74654       4.620646  95.56322 2.417586  89.26975 2.588025  6.293465       3.541553 
1 1 1 15 9  13 o 128.5643 1.848277  165.4224       3.360470  166.0848       6.720941  164.7600       6.720941  128.8220 2.608616  128.3067 2.619091  0.5152283      3.696554 
1 1 1 15 9  14 o 103.3042 1.626945  106.8403       2.374948  101.8804       4.749896  111.8003       4.749896  100.9036 2.353681  105.7049 2.246773  -4.801285      3.253890 
1 1 1 15 9  15 o 76.37116 1.932380  58.43664       2.084138  54.86614       4.168275  62.00713       4.168275  74.03357 2.815125  78.70876 2.647911  -4.675186      3.864759 
1 1 1 15 9  16 o 64.18350 2.335901  41.31116       2.116450  44.17080       4.232900  38.45153       4.232900  66.41121 3.186887  61.95580 3.416065  4.455406       4.671803 
1 1 1 15 9  17 o 130.3181 1.595474  169.9622       2.940411  170.4469       5.880823  169.4776       5.880823  130.5041 2.253119  130.1321 2.259558  0.3719177      3.190948 
1 1 1 15 9  18 o 58.19077 2.509226  34.78410       1.987201  23.97566       3.974402  45.59254       3.974402  48.90370 4.063498  67.47784 2.944968  -18.57414      5.018452 
1 1 1 15 9  19 o 237.2874 1.593737  563.5250       5.347671  554.5099       10.69534  572.5401       10.69534  235.3878 2.271856  239.1870 2.235770  -3.799255      3.187475 
1 1 1 15 9  20 o 149.4382 1.560214  223.5844       3.295846  215.8779       6.591691  231.2908       6.591691  146.8597 2.244214  152.0167 2.168082  -5.156952      3.120429 
1 1 1 15 9  21 o 136.9493 1.568280  187.7340       3.037348  186.8292       6.074697  188.6387       6.074697  136.6189 2.223226  137.2796 2.212527  -0.6606445     3.136560 
1 1 1 15 9  22 o 132.6719 1.705913  176.2955       3.198909  183.1779       6.397818  169.4129       6.397818  135.2657 2.364907  130.0781 2.459221  5.187607       3.411826 
1 1 1 15 9  23 o 120.3571 1.803757  145.0818       3.069660  141.9799       6.139321  148.1838       6.139321  119.0685 2.578063  121.6458 2.523441  -2.577309      3.607515 
1 1 1 15 9  24 o 41.81599 4.714885  18.11099       2.681914  21.55225       5.363828  14.66974       5.363828  46.22505 5.801863  37.40693 7.433637  8.818115       9.429770 
1 1 1 15 9  25 o 134.9007 2.231397  182.7256       4.249056  169.8653       8.498112  195.5858       8.498112  130.1341 3.265136  139.6673 3.042271  -9.533127      4.462793 
1 1 1 15 9  26 o 84.69968 5.880620  73.86572       6.963282  61.29627       13.92656  86.43517       13.92656  77.27966 9.010497  92.11969 7.558951  -14.84003      11.76124 
1 1 1 15 9  27 o 52.21082 12.02913  29.82417       12.31095  29.82417       12.31095  ?              ?         52.21082 12.02913  ?        ?         ?              ?        
1 1 1 15 9  28 o 25.16217 7.013737  -3.376627      4.620646  -18.38565      9.241293  11.63240       9.241293  16.42245 8.088511  33.90189 11.46063  -17.47944      14.02747 
1 1 1 15 9  29 o 81.22615 3.939571  67.08015       4.523710  64.97986       9.047421  69.18045       9.047421  79.93329 5.659357  82.51902 5.482021  -2.585732      7.879141 
1 1 1 15 9  30 o 81.98758 4.528594  68.95426       5.250735  69.37432       10.50147  68.53421       10.50147  82.24375 6.384357  81.73140 6.424379  0.5123520      9.057189 
1 1 1 15 9  31 o 58.94902 8.222074  36.41587       9.693664  36.41587       9.693664  ?              ?         58.94902 8.222074  ?        ?         ?              ?        
1 1 1 15 9  32 o 51.38809 10.86693  29.92111       10.82459  29.92111       10.82459  ?              ?         51.38809 10.86693  ?        ?         ?              ?        
1 1 1 15 9  33 o 57.40514 10.89215  37.51448       12.05246  37.51448       12.05246  ?              ?         57.40514 10.89215  ?        ?         ?              ?        
1 1 1 15 9  34 o 89.37451 8.279203  85.72430       14.79899  85.72430       14.79899  ?              ?         89.37451 8.279203  ?        ?         ?              ?        
1 1 1 15 9  35 o 46.95187 14.65890  29.33949       15.25136  29.33949       15.25136  ?              ?         46.95187 14.65890  ?        ?         ?              ?        
1 1 1 15 10 0  o 267.7024 3.350657  717.2341       17.93328  717.2341       17.93328  717.2341       17.93328  267.7024 3.350657  267.7024 3.350657  0.000000       0.000000 
1 1 1 15 10 1  o 97.76794 1.425449  96.12883       1.954889  82.04071       3.909778  110.2170       3.909778  90.56306 2.158594  104.9728 1.862281  -14.40977      2.850898 
1 1 1 15 10 2  o 248.1575 1.613183  616.5171       5.654637  581.6844       11.30927  651.3497       11.30927  241.1392 2.344968  255.1757 2.215978  -14.03651      3.226365 
1 1 1 15 10 3  o 321.4364 1.905384  1033.845       8.659673  1009.401       17.31935  1058.290       17.31935  317.6341 2.726305  325.2387 2.662559  -7.604675      3.810769 
1 1 1 15 10 4  o 188.7028 1.368208  356.1776       3.651280  356.6299       7.302560  355.7252       7.302560  188.8227 1.933709  188.5830 1.936166  0.2397156      2.736415 
1 1 1 15 10 5  o 340.3362 2.018779  1159.491       9.709820  1109.731       19.41964  1209.252       19.41964  333.0256 2.915637  347.6467 2.793014  -14.62103      4.037558 
1 1 1 15 10 6  o 125.5282 1.431203  157.7967       2.536509  147.3114       5.073017  168.2820       5.073017  121.3517 2.090213  129.7047 1.955603  -8.352959      2.862407 
1 1 1 15 10 7  o 251.4134 1.645088  632.4147       5.848510  643.1746       11.69702  621.6547       11.69702  253.5533 2.306620  249.2735 2.346223  4.279800       3.290176 
1 1 1 15 10 8  o 63.01263 2.049296  39.74403       1.825640  40.87495       3.651280  38.61309       3.651280  63.91002 2.856579  62.11525 2.939117  1.794762       4.098592 
1 1 1 15 10 9  o 195.4197 1.479910  382.2050       4.087495  366.9052       8.174990  397.5049       8.174990  191.5051 2.134405  199.3343 2.050573  -7.829208      2.959820 
1 1 1 15 10 10 o 325.9652 1.959194  1063.379       9.031263  1073.638       18.06253  1053.120       18.06253  327.5389 2.757311  324.3916 2.784063  3.147308       3.918388 
1 1 1 15 10 11 o 184.2610 1.475623  339.6822       3.845154  342.3479       7.690307  337.0164       7.690307  184.9843 2.078637  183.5376 2.095022  1.446716       2.951246 
1 1 1 15 10 12 o 94.58740 1.799615  89.53714       2.407260  90.02183       4.814519  89.05246       4.814519  94.84361 2.538136  94.33120 2.551924  0.5124054      3.599229 
1 1 1 15 10 13 o 112.8690 1.529140  128.0695       2.423416  110.4755       4.846832  145.6635       4.846832  105.0750 2.306368  120.6630 2.008417  -15.58798      3.058279 
1 1 1 15 10 14 o 113.6369 1.578669  129.2327       2.536509  126.2115       5.073017  132.2539       5.073017  112.3076 2.258538  114.9662 2.206308  -2.658638      3.157339 
1 1 1 15 10 15 o 89.15147 1.881458  79.85963       2.358792  89.60176       4.717583  70.11750       4.717583  94.61529 2.493035  83.68767 2.818566  10.92762       3.762916 
1 1 1 15 10 16 o 126.8195 1.645652  161.3672       2.940411  145.2757       5.880823  177.4587       5.880823  120.4753 2.440676  133.1638 2.208117  -12.68851      3.291304 
1 1 1 15 10 17 o 74.59555 2.313592  55.75472       2.439572  53.79984       4.879144  57.70961       4.879144  73.28523 3.328873  75.90588 3.213944  -2.620644      4.627184 
1 1 1 15 10 18 o 251.8239 1.792274  634.8219       6.381662  620.5560       12.76332  649.0878       12.76332  248.9913 2.563006  254.6563 2.505990  -5.664993      3.584548 
1 1 1 15 10 19 o 49.50468 3.697764  24.75115       2.568821  28.27319       5.137642  21.22912       5.137642  53.06195 4.841173  45.94740 5.590786  7.114548       7.395529 
1 1 1 15 10 20 o 223.1376 2.237526  498.8844       7.060219  506.4616       14.12044  491.3072       14.12044  224.8355 3.140171  221.4397 3.188325  3.395767       4.475052 
1 1 1 15 10 21 o 69.91541 4.285395  50.52015       4.071339  34.60638       8.142678  66.43391       8.142678  58.53467 6.955432  81.29613 5.008036  -22.76146      8.570790 
1 1 1 15 10 22 o 114.0275 3.057301  130.5737       4.927613  135.4205       9.855226  125.7268       9.855226  116.1528 4.242353  111.9022 4.403498  4.250580       6.114602 
1 1 1 15 10 23 o 115.5724 3.326668  134.4027       5.428452  143.1754       10.85690  125.6299       10.85690  119.3678 4.547669  111.7771 4.856499  7.590721       6.653336 
1 1 1 15 10 24 o 154.2090 3.601079  239.8374       7.835711  258.2715       15.67142  221.4033       15.67142  160.1860 4.891634  148.2320 5.286112  11.95398       7.202157 
1 1 1 15 10 25 o 114.3350 4.750072  132.7871       7.657995  121.2031       15.31599  144.3710       15.31599  109.2692 7.008374  119.4008 6.413690  -10.13156      9.500143 
1 1 1 15 10 26 o 139.2377 4.464829  196.7975       8.788922  191.0944       17.57784  202.5007       17.57784  137.1897 6.406402  141.2856 6.220677  -4.095947      8.929659 
1 1 1 15 10 27 o 101.4665 6.506053  107.5350       9.192825  86.66136       18.38565  128.4087       18.38565  91.18050 10.08201  111.7525 8.226058  -20.57200      13.01211 
1 1 1 15 10 28 o 65.22008 8.793945  44.20311       11.47084  44.20311       11.47084  ?              ?         65.22008 8.793945  ?        ?         ?              ?        
1 1 1 15 10 29 o 75.29382 9.183774  59.48679       13.82963  59.48679       13.82963  ?              ?         75.29382 9.183774  ?        ?         ?              ?        
1 1 1 15 10 30 o 66.22551 13.51945  50.34243       17.28703  50.34243       17.28703  ?              ?         66.22551 13.51945  ?        ?         ?              ?        
1 1 1 15 10 31 o 34.89999 14.22221  9.047421       15.67142  9.047421       15.67142  ?              ?         34.89999 14.22221  ?        ?         ?              ?        
1 1 1 15 10 32 o 31.37110 14.51837  -8.465800      21.58456  -8.465800      21.58456  ?              ?         31.37110 14.51837  ?        ?         ?              ?        
1 1 1 15 10 33 o 62.66230 17.62311  53.60596       23.00630  53.60596       23.00630  ?              ?         62.66230 17.62311  ?        ?         ?              ?        
1 1 1 15 10 34 o 43.20103 17.27618  23.91104       22.55393  23.91104       22.55393  ?              ?         43.20103 17.27618  ?        ?         ?              ?        
1 1 1 15 11 0  o 89.02637 3.001828  79.55267       5.331515  79.55267       5.331515  79.55267       5.331515  89.02637 3.001828  89.02637 3.001828  0.000000       0.000000 
1 1 1 15 11 1  o 284.8664 1.749009  812.0060       7.044063  789.5166       14.08813  834.4952       14.08813  280.9190 2.507506  288.8138 2.438964  -7.894714      3.498018 
1 1 1 15 11 2  o 63.95758 1.929891  40.93958       1.744860  42.29669       3.489719  39.58246       3.489719  65.01853 2.683635  62.89663 2.774170  2.121899       3.859782 
1 1 1 15 11 3  o 105.9572 1.410406  112.7696       2.100294  127.2455       4.200588  98.29376       4.200588  112.7882 1.862158  99.12618 2.118809  13.66199       2.820812 
1 1 1 15 11 4  f 423.5731 2.430847  1796.220       14.55665  1848.711       29.11330  1743.729       29.11330  429.7693 3.387085  417.3769 3.487652  12.39249       4.861693 
1 1 1 15 11 5  o 369.8030 2.131704  1368.648       11.14771  1351.168       22.29543  1386.129       22.29543  367.4395 3.033891  372.1666 2.995356  -4.727081      4.263409 
1 1 1 15 11 6  f 43.43262 3.319378  19.32270       1.971045  13.66807       3.942090  24.97734       3.942090  36.92295 5.338265  49.94228 3.946646  -13.01933      6.638757 
1 1 1 15 11 7  o 324.0974 2.020598  1051.504       9.257448  1016.672       18.51490  1086.337       18.51490  318.7235 2.904539  329.4711 2.809791  -10.74759      4.041197 
1 1 1 15 11 8  f 116.4510 1.475680  135.9213       2.423416  124.1758       4.846832  147.6668       4.846832  111.4078 2.175265  121.4941 1.994679  -10.08621      2.951360 
1 1 1 15 11 9  o 264.3988 1.750193  699.5756       6.543223  713.9384       13.08645  685.2129       13.08645  267.1150 2.449591  261.6827 2.500442  5.432251       3.500386 
1 1 1 15 11 10 o 151.7197 1.371618  230.4184       2.940411  241.5661       5.880823  219.2707       5.880823  155.3935 1.892236  148.0459 1.986148  7.347565       2.743236 
1 1 1 15 11 11 o 63.75044 2.312039  40.69724       2.084138  41.52119       4.168275  39.87327       4.168275  64.39668 3.236406  63.10420 3.302692  1.292480       4.624078 
1 1 1 15 11 12 o 199.3734 1.982599  397.8603       5.590013  399.8637       11.18003  395.8569       11.18003  199.8758 2.796743  198.8710 2.810874  1.004807       3.965197 
1 1 1 15 11 13 o 232.4017 1.725567  540.5510       5.670794  531.8591       11.34159  549.2430       11.34159  230.5317 2.459876  234.2717 2.420605  -3.740067      3.451133 
1 1 1 15 11 14 o 257.0629 1.806645  662.0127       6.559380  623.1088       13.11876  700.9166       13.11876  249.4959 2.629053  264.6299 2.478699  -15.13402      3.613290 
1 1 1 15 11 15 o 53.11018 2.458252  28.30550       1.841796  26.01133       3.683592  30.59967       3.683592  50.95036 3.614883  55.27000 3.332361  -4.319641      4.916504 
1 1 1 15 11 16 o 292.6791 2.037992  857.8571       8.433488  836.4340       16.86698  879.2799       16.86698  289.0193 2.917967  296.3390 2.845893  -7.319641      4.075983 
1 1 1 15 11 17 o 174.5934 1.584179  305.1404       3.909778  315.6903       7.819556  294.5905       7.819556  177.6147 2.201269  171.5722 2.278795  6.042557       3.168358 
1 1 1 15 11 18 o 30.92263 7.787487  8.271927       4.345993  10.69534       8.691985  5.848510       8.691985  33.25706 11.11478  28.58819 10.91061  4.668871       15.57497 
1 1 1 15 11 19 o 53.15373 7.072803  29.67877       5.121486  29.72724       10.24297  29.63030       10.24297  53.19917 9.994881  53.10830 10.01002  0.9086990E-01  14.14561 
1 1 1 15 11 20 o 116.1225 3.463660  136.2767       5.638482  156.8758       11.27696  115.6777       11.27696  124.9920 4.511075  107.2529 5.257182  17.73907       6.927320 
1 1 1 15 11 21 o 123.8595 3.433730  154.2262       6.010072  161.1410       12.02014  147.3114       12.02014  126.6509 4.745384  121.0681 4.964207  5.582794       6.867461 
1 1 1 15 11 22 o 82.30621 4.763340  68.45342       5.541545  65.91692       11.08309  70.98994       11.08309  80.76531 6.861293  83.84711 6.609107  -3.081795      9.526680 
1 1 1 15 11 23 o 199.8644 2.608467  401.0915       7.367185  419.1864       14.73437  382.9967       14.73437  204.3911 3.604454  195.3376 3.771514  9.053558       5.216935 
1 1 1 15 11 24 o 35.09800 8.641756  10.01679       5.735418  0.9370542      11.47084  19.09652       11.47084  27.82944 11.81804  42.36655 12.61166  -14.53710      17.28351 
1 1 1 15 11 25 o 120.2092 4.144262  146.1482       7.044063  143.0139       14.08813  149.2824       14.08813  118.9055 5.924085  121.5128 5.796969  -2.607368      8.288524 
1 1 1 15 11 26 o 105.4562 5.730923  114.0460       8.546581  112.8343       17.09316  115.2577       17.09316  104.8817 8.148781  106.0307 8.060476  -1.149010      11.46185 
1 1 1 15 11 27 o 110.5665 5.871682  126.9870       9.079732  148.0222       18.15946  105.9517       18.15946  120.0790 7.561468  101.0540 8.985033  19.02499       11.74336 
1 1 1 15 11 28 o 67.92004 11.29880  49.24381       15.34830  49.24381       15.34830  ?              ?         67.92004 11.29880  ?        ?         ?              ?        
1 1 1 15 11 29 o 101.2722 8.359452  107.0827       16.93160  107.0827       16.93160  ?              ?         101.2722 8.359452  ?        ?         ?              ?        
1 1 1 15 11 30 o 110.2283 6.243859  124.8221       13.76500  124.8221       13.76500  ?              ?         110.2283 6.243859  ?        ?         ?              ?        
1 1 1 15 11 31 o 101.3244 9.551019  110.5401       19.35502  110.5401       19.35502  ?              ?         101.3244 9.551019  ?        ?         ?              ?        
1 1 1 15 11 32 o 28.19519 13.40674  -16.44692      20.55057  -16.44692      20.55057  ?              ?         28.19519 13.40674  ?        ?         ?              ?        
1 1 1 15 11 33 o 37.70747 16.62769  7.625682       24.42803  7.625682       24.42803  ?              ?         37.70747 16.62769  ?        ?         ?              ?        
1 1 1 15 12 0  o 109.7134 2.994256  120.6861       6.559380  120.6861       6.559380  120.6861       6.559380  109.7134 2.994256  109.7134 2.994256  0.000000       0.000000 
1 1 1 15 12 1  o 50.37039 2.675597  25.54280       1.890265  21.77843       3.780529  29.30718       3.780529  46.63370 4.053430  54.10709 3.493562  -7.473385      5.351193 
1 1 1 15 12 2  o 94.16600 1.502187  89.10092       1.987201  100.9110       3.974402  77.29082       3.974402  100.4369 1.978557  87.89510 2.260878  12.54179       3.004373 
1 1 1 15 12 3  o 51.44804 2.429033  26.56064       1.761016  29.14562       3.522031  23.97566       3.522031  53.96026 3.263542  48.93581 3.598623  5.024448       4.858065 
1 1 1 15 12 4  o 124.1512 1.428505  154.3554       2.504197  144.4033       5.008393  164.3076       5.008393  120.1431 2.084345  128.1592 1.953973  -8.016151      2.857010 
1 1 1 15 12 5  o 62.10067 1.930432  38.82312       1.680235  32.86152       3.360470  44.78473       3.360470  57.30072 2.932311  66.90063 2.511539  -9.599911      3.860864 
1 1 1 15 12 6  o 301.9154 1.839775  912.4162       7.851869  881.1218       15.70374  943.7105       15.70374  296.7328 2.646107  307.0981 2.556795  -10.36526      3.679550 
1 1 1 15 12 7  o 66.18715 2.062149  43.96077       1.922577  48.46832       3.845154  39.45321       3.845154  69.59231 2.762628  62.78199 3.062306  6.810322       4.124298 
1 1 1 15 12 8  o 153.5426 1.403932  236.4285       3.037348  259.7579       6.074697  213.0990       6.074697  161.1396 1.884917  145.9456 2.081151  15.19409       2.807864 
1 1 1 15 12 9  o 122.9541 1.524428  151.3019       2.649601  156.3911       5.299203  146.2128       5.299203  125.0237 2.119280  120.8846 2.191844  4.139084       3.048857 
1 1 1 15 12 10 o 176.3366 1.524142  311.3444       3.796685  328.1951       7.593370  294.4935       7.593370  181.1146 2.096288  171.5586 2.213055  9.556046       3.048284 
1 1 1 15 12 11 o 110.3862 1.624906  121.9301       2.536509  123.3357       5.073017  120.5246       5.073017  111.0229 2.284672  109.7495 2.311179  1.273331       3.249812 
1 1 1 15 12 12 o 114.4582 1.439063  131.1876       2.326479  138.7486       4.652959  123.6265       4.652959  117.7612 1.975591  111.1552 2.093000  6.605957       2.878126 
1 1 1 15 12 13 o 200.5197 1.572497  402.3840       4.459085  398.3773       8.918171  406.3907       8.918171  199.5207 2.234899  201.5188 2.212739  -1.998154      3.144994 
1 1 1 15 12 14 o 189.2705 1.623087  359.3280       4.329836  325.3194       8.659673  393.3366       8.659673  180.2864 2.401644  198.2546 2.183977  -17.96825      3.246175 
1 1 1 15 12 15 o 123.9823 1.791076  154.5978       3.118129  133.4171       6.236257  175.7784       6.236257  115.4405 2.701070  132.5241 2.352877  -17.08362      3.582151 
1 1 1 15 12 16 o 254.2968 2.021624  647.4398       7.270248  651.6727       14.54050  643.2070       14.54050  255.1291 2.849635  253.4645 2.868350  1.664566       4.043248 
1 1 1 15 12 17 o 89.07855 1.999489  79.76270       2.504197  89.66639       5.008393  69.85901       5.008393  94.63751 2.646093  83.51958 2.998335  11.11793       3.998977 
1 1 1 15 12 18 o 135.5304 2.813683  184.5189       5.379983  199.2371       10.75997  169.8007       10.75997  140.9602 3.816668  130.1005 4.135251  10.85970       5.627366 
1 1 1 15 12 19 o 202.7607 2.402318  412.3038       6.882501  432.2405       13.76500  392.3672       13.76500  207.6770 3.314041  197.8445 3.478743  9.832565       4.804636 
1 1 1 15 12 20 o 117.9704 3.528908  140.2350       5.864666  154.3878       11.72933  126.0823       11.72933  123.9688 4.730759  111.9720 5.237621  11.99687       7.057816 
1 1 1 15 12 21 o 254.2390 2.543528  648.2314       9.144357  658.4260       18.28871  638.0369       18.28871  256.2439 3.568614  252.2341 3.625345  4.009842       5.087056 
1 1 1 15 12 22 o 147.7661 3.249115  219.5777       6.785565  210.7079       13.57113  228.4473       13.57113  144.7648 4.687304  150.7673 4.500687  -6.002533      6.498230 
1 1 1 15 12 23 o 210.8089 2.701868  446.5386       8.045742  471.2090       16.09148  421.8683       16.09148  216.6602 3.713530  204.9575 3.925566  11.70273       5.403737 
1 1 1 15 12 24 o 74.66060 6.768001  57.82270       7.044063  68.72808       14.08813  46.91733       14.08813  81.96389 8.594105  67.35730 10.45776  14.60659       13.53600 
1 1 1 15 12 25 o 24.25370 7.868266  -14.92824      6.672472  -31.18129      13.34494  1.324801       13.34494  18.68586 9.281590  29.82154 12.70789  -11.13568      15.73653 
1 1 1 15 12 26 o 51.70685 11.39877  29.21024       11.47084  29.21024       11.47084  ?              ?         51.70685 11.39877  ?        ?         ?              ?        
1 1 1 15 12 27 f 59.93977 11.17079  39.22703       12.89257  39.22703       12.89257  ?              ?         59.93977 11.17079  ?        ?         ?              ?        
1 1 1 15 12 28 o 72.67288 10.80440  56.44944       15.70374  56.44944       15.70374  ?              ?         72.67288 10.80440  ?        ?         ?              ?        
1 1 1 15 12 29 o 50.19003 16.04245  29.95342       18.15946  29.95342       18.15946  ?              ?         50.19003 16.04245  ?        ?         ?              ?        
1 1 1 15 12 30 o 42.04322 15.98890  18.77340       18.61184  18.77340       18.61184  ?              ?         42.04322 15.98890  ?        ?         ?              ?        
1 1 1 15 12 31 o 37.31025 15.37364  11.30927       18.51490  11.30927       18.51490  ?              ?         37.31025 15.37364  ?        ?         ?              ?        
1 1 1 15 12 32 o 46.90594 17.64871  28.49937       22.48930  28.49937       22.48930  ?              ?         46.90594 17.64871  ?        ?         ?              ?        
1 1 1 15 13 0  o 215.3503 2.979669  464.2296       12.82795  464.2296       12.82795  464.2296       12.82795  215.3503 2.979669  215.3503 2.979669  0.000000       0.000000 
1 1 1 15 13 1  o 180.6504 1.403357  327.3712       3.570500  293.1364       7.140999  361.6060       7.140999  171.1750 2.085877  190.1258 1.877967  -18.95085      2.806714 
1 1 1 15 13 2  o 103.4512 1.491081  107.0827       2.181074  109.4738       4.362149  104.6916       4.362149  104.6069 2.085020  102.2956 2.132130  2.311325       2.982161 
1 1 1 15 13 3  o 108.8591 1.535521  118.7312       2.358792  127.7625       4.717583  109.7000       4.717583  113.0073 2.087292  104.7110 2.252668  8.296288       3.071042 
1 1 1 15 13 4  o 230.9352 1.588835  533.7817       5.186110  513.2149       10.37222  554.3484       10.37222  226.4823 2.289852  235.3882 2.203216  -8.905823      3.177670 
1 1 1 15 13 5  o 148.0175 1.381947  219.2222       2.891943  225.4100       5.783886  213.0344       5.783886  150.1078 1.926578  145.9273 1.981769  4.180450       2.763895 
1 1 1 15 13 6  o 284.7775 1.810113  811.8281       7.286404  782.5049       14.57281  841.1516       14.57281  279.6290 2.605740  289.9259 2.513195  -10.29691      3.620225 
1 1 1 15 13 7  o 220.7821 1.547826  487.8660       4.830676  471.0797       9.661352  504.6522       9.661352  216.9806 2.226317  224.5837 2.150947  -7.603058      3.095652 
1 1 1 15 13 8  o 162.0639 1.459299  262.7953       3.344314  258.7562       6.688628  266.8343       6.688628  160.8178 2.079568  163.3100 2.047832  -2.492249      2.918598 
1 1 1 15 13 9  o 313.8541 1.934191  986.3625       8.578893  943.3227       17.15779  1029.402       17.15779  306.9974 2.794451  320.7108 2.674963  -13.71335      3.868382 
1 1 1 15 13 10 o 75.18025 1.977304  56.61100       2.100294  53.76752       4.200588  59.45447       4.200588  73.28915 2.865764  77.07136 2.725129  -3.782211      3.954609 
1 1 1 15 13 11 o 245.6939 2.231868  604.4969       7.754931  604.8846       15.50986  604.1091       15.50986  245.7728 3.155325  245.6150 3.157352  0.1578217      4.463737 
1 1 1 15 13 12 o 118.1084 1.541852  139.8311       2.568821  128.3441       5.137642  151.3181       5.137642  113.2455 2.268365  122.9713 2.088960  -9.725800      3.083704 
1 1 1 15 13 13 o 156.0674 1.539329  243.9734       3.392782  229.1582       6.785565  258.7885       6.785565  151.3210 2.242109  160.8138 2.109758  -9.492783      3.078658 
1 1 1 15 13 14 o 56.47764 2.876146  33.37852       2.148762  19.96895       4.297524  46.78808       4.297524  44.60606 4.817198  68.34921 3.143800  -23.74315      5.752293 
1 1 1 15 13 15 o 406.7101 2.638076  1657.665       15.17058  1619.876       30.34117  1695.454       30.34117  402.0644 3.773172  411.3558 3.687947  -9.291382      5.276152 
1 1 1 15 13 16 o 31.89841 4.636358  10.46916       2.439572  -0.4200588     4.879144  21.35837       4.879144  17.68864 7.615041  46.10818 5.290974  -28.41954      9.272716 
1 1 1 15 13 17 o 24.49136 6.610706  -0.5331518     3.893622  -11.40621      7.787243  10.33991       7.787243  16.65684 8.007892  32.32588 10.52043  -15.66904      13.22141 
1 1 1 15 13 18 o 235.7172 2.186364  556.7718       7.286404  571.5707       14.57281  541.9728       14.57281  238.8564 3.050538  232.5781 3.132885  6.278305       4.372728 
1 1 1 15 13 19 o 91.64668 3.315777  85.20731       4.232900  102.0743       8.465800  68.34033       8.465800  100.8489 4.197271  82.44451 5.134241  18.40435       6.631555 
1 1 1 15 13 20 o 67.31683 5.160370  46.02875       4.879144  52.15191       9.758288  39.90559       9.758288  71.86485 6.789334  62.76880 7.773200  9.096043       10.32074 
1 1 1 15 13 21 o 43.51524 7.599011  20.24360       4.701427  15.70374       9.402855  24.78347       9.402855  38.68560 11.39385  48.34488 10.05784  -9.659271      15.19802 
1 1 1 15 13 22 o 125.8297 3.019924  159.3154       5.363828  170.5439       10.72766  148.0869       10.72766  130.2914 4.116792  121.3679 4.419479  8.923553       6.039849 
1 1 1 15 13 23 o 147.4448 3.606983  219.9008       7.480277  246.1221       14.96055  193.6794       14.96055  156.3367 4.784723  138.5528 5.398863  17.78384       7.213965 
1 1 1 15 13 24 o 103.8743 5.106233  110.3947       7.447966  95.54722       14.89593  125.2421       14.89593  96.72750 7.699946  111.0212 6.708599  -14.29367      10.21247 
1 1 1 15 13 25 o 151.7887 4.004940  233.3750       8.595049  227.6073       17.19010  239.1427       17.19010  149.8888 5.734285  153.6886 5.592509  -3.799850      8.009880 
1 1 1 15 13 26 o 34.48703 13.59088  8.853546       13.76500  8.853546       13.76500  ?              ?         34.48703 13.59088  ?        ?         ?              ?        
1 1 1 15 13 27 o 34.48005 13.53533  9.273605       13.60344  9.273605       13.60344  ?              ?         34.48005 13.53533  ?        ?         ?              ?        
1 1 1 15 13 28 o 55.80819 14.61894  36.57743       16.51154  36.57743       16.51154  ?              ?         55.80819 14.61894  ?        ?         ?              ?        
1 1 1 15 13 29 o 29.95906 12.76797  2.811163       13.47419  2.811163       13.47419  ?              ?         29.95906 12.76797  ?        ?         ?              ?        
1 1 1 15 13 30 f 67.51740 15.16063  55.83551       19.96895  55.83551       19.96895  ?              ?         67.51740 15.16063  ?        ?         ?              ?        
1 1 1 15 13 31 o 86.92575 9.832047  82.33152       17.09316  82.33152       17.09316  ?              ?         86.92575 9.832047  ?        ?         ?              ?        
1 1 1 15 13 32 o 119.0373 9.962076  156.0357       23.71717  156.0357       23.71717  ?              ?         119.0373 9.962076  ?        ?         ?              ?        
1 1 1 15 14 0  o 112.5086 2.890565  126.8901       6.494755  126.8901       6.494755  126.8901       6.494755  112.5086 2.890565  112.5086 2.890565  0.000000       0.000000 
1 1 1 15 14 1  o 224.5512 1.552250  504.6198       4.927613  489.0453       9.855226  520.1943       9.855226  221.0833 2.228849  228.0191 2.161053  -6.935822      3.104500 
1 1 1 15 14 2  o 86.57520 1.715793  75.01281       2.100294  76.80613       4.200588  73.21947       4.200588  87.61090 2.397298  85.53949 2.455350  2.071411       3.431586 
1 1 1 15 14 3  o 160.1930 1.390669  256.7367       3.150441  258.8531       6.300881  254.6202       6.300881  160.8536 1.958577  159.5324 1.974797  1.321182       2.781339 
1 1 1 15 14 4  o 99.51958 1.585715  99.16619       2.229543  94.06085       4.459085  104.2715       4.459085  96.95459 2.299574  102.0846 2.184016  -5.129967      3.171430 
1 1 1 15 14 5  o 185.7270 1.470222  345.1429       3.861310  350.4259       7.722619  339.8599       7.722619  187.1492 2.063225  184.3047 2.095068  2.844513       2.940444 
1 1 1 15 14 6  o 176.2556 1.465140  310.8597       3.651280  303.4763       7.302560  318.2430       7.302560  174.1611 2.096496  178.3501 2.047255  -4.188995      2.930281 
1 1 1 15 14 7  o 133.2607 1.422085  178.2988       2.665757  157.1020       5.331515  199.4956       5.331515  125.3075 2.127373  141.2138 1.887746  -15.90629      2.844169 
1 1 1 15 14 8  o 174.8313 1.450856  305.8513       3.586656  299.5665       7.173312  312.1360       7.173312  173.0340 2.072804  176.6287 2.030619  -3.594742      2.901712 
1 1 1 15 14 9  o 264.0106 1.770186  697.7177       6.607848  714.5846       13.21570  680.8507       13.21570  267.2050 2.472951  260.8163 2.533526  6.388763       3.540373 
1 1 1 15 14 10 o 161.2549 1.587392  260.2749       3.618968  267.5451       7.237936  253.0046       7.237936  163.5092 2.213312  159.0006 2.276072  4.508545       3.174784 
1 1 1 15 14 11 o 96.08844 1.679562  92.52602       2.278011  99.10156       4.556022  85.95049       4.556022  99.51004 2.289228  92.66683 2.458281  6.843208       3.359123 
1 1 1 15 14 12 o 222.4807 1.705368  495.5401       5.363828  480.4826       10.72766  510.5976       10.72766  219.0967 2.448155  225.8647 2.374797  -6.768005      3.410736 
1 1 1 15 14 13 o 161.5768 1.683966  261.4220       3.845154  249.9673       7.690307  272.8766       7.690307  158.0321 2.433147  165.1214 2.328682  -7.089325      3.367931 
1 1 1 15 14 14 f 229.0433 1.876756  525.3966       6.074697  502.2934       12.14939  548.4998       12.14939  223.9999 2.711919  234.0867 2.595062  -10.08684      3.753512 
1 1 1 15 14 15 o 175.7108 1.743284  309.1632       4.329836  298.0802       8.659673  320.2463       8.659673  172.5570 2.509222  178.8645 2.420735  -6.307571      3.486567 
1 1 1 15 14 16 o 132.5020 1.795565  175.9239       3.360470  165.8263       6.720941  186.0214       6.720941  128.6917 2.611256  136.3124 2.465271  -7.620682      3.591131 
1 1 1 15 14 17 o 97.13585 3.475770  95.12715       4.749896  106.2426       9.499791  84.01176       9.499791  102.8574 4.617941  91.41428 5.196011  11.44314       6.951540 
1 1 1 15 14 18 o 93.34001 4.042412  87.75998       5.331515  83.59171       10.66303  91.92825       10.66303  91.10717 5.851916  95.57286 5.578483  -4.465691      8.084825 
1 1 1 15 14 19 o 120.9137 3.434694  147.0690       5.864666  156.1972       11.72933  137.9408       11.72933  124.6883 4.703461  117.1390 5.006589  7.549355       6.869387 
1 1 1 15 14 20 o 87.80632 5.094858  78.61562       6.252413  92.28368       12.50483  64.94755       12.50483  95.58939 6.540907  80.02324 7.813248  15.56615       10.18972 
1 1 1 15 14 21 o 110.1213 3.469276  122.1563       5.396140  115.1607       10.79228  129.1519       10.79228  106.9450 5.045715  113.2976 4.762801  -6.352623      6.938553 
1 1 1 15 14 22 o 70.53568 6.151102  50.94021       6.123165  47.24046       12.24633  54.63995       12.24633  67.91306 9.016181  73.15828 8.369749  -5.245216      12.30220 
1 1 1 15 14 23 o 144.9180 3.203813  211.5965       6.559380  222.5342       13.11876  200.6589       13.11876  148.6918 4.411393  141.1443 4.647286  7.547501       6.407625 
1 1 1 15 14 24 o 118.4237 4.864430  143.5632       8.078053  164.6307       16.15611  122.4956       16.15611  127.3187 6.344752  109.5287 7.375287  17.78999       9.728861 
1 1 1 15 14 25 o 52.07148 13.07103  30.30886       13.60344  30.30886       13.60344  ?              ?         52.07148 13.07103  ?        ?         ?              ?        
1 1 1 15 14 26 o 52.67155 12.65393  31.14897       13.18338  31.14897       13.18338  ?              ?         52.67155 12.65393  ?        ?         ?              ?        
1 1 1 15 14 27 o 38.70759 14.39047  14.79899       14.86362  14.79899       14.86362  ?              ?         38.70759 14.39047  ?        ?         ?              ?        
1 1 1 15 14 28 o 90.82130 8.609826  86.62905       15.63911  86.62905       15.63911  ?              ?         90.82130 8.609826  ?        ?         ?              ?        
1 1 1 15 14 29 o 36.36268 15.52838  7.076375       20.00126  7.076375       20.00126  ?              ?         36.36268 15.52838  ?        ?         ?              ?        
1 1 1 15 14 30 o 42.33141 16.50718  19.61351       20.16282  19.61351       20.16282  ?              ?         42.33141 16.50718  ?        ?         ?              ?        
1 1 1 15 14 31 f 59.79434 17.16905  48.27445       21.61687  48.27445       21.61687  ?              ?         59.79434 17.16905  ?        ?         ?              ?        
1 1 1 15 14 32 o 57.41375 18.16621  48.33907       23.32942  48.33907       23.32942  ?              ?         57.41375 18.16621  ?        ?         ?              ?        
1 1 1 15 15 0  o 200.0283 2.731136  400.5099       10.92153  400.5099       10.92153  400.5099       10.92153  200.0283 2.731136  200.0283 2.731136  0.000000       0.000000 
1 1 1 15 15 1  o 394.7383 2.286395  1560.098       12.76332  1573.314       25.52665  1546.883       25.52665  396.4124 3.219709  393.0644 3.247134  3.347992       4.572790 
1 1 1 15 15 2  o 167.7622 1.395990  281.5686       3.312002  282.2149       6.624004  280.9224       6.624004  167.9548 1.971960  167.5696 1.976493  0.3852081      2.791980 
1 1 1 15 15 3  o 175.6013 1.425969  308.6786       3.538188  323.4130       7.076375  293.9442       7.076375  179.7967 1.967883  171.4058 2.064216  8.390823       2.851938 
1 1 1 15 15 4  o 316.8941 2.004583  1005.233       8.982796  989.1415       17.96559  1021.324       17.96559  314.3552 2.857531  319.4331 2.812106  -5.077881      4.009167 
1 1 1 15 15 5  o 182.5316 1.483571  333.3975       3.828998  340.6030       7.657995  326.1918       7.657995  184.5053 2.075277  180.5578 2.120650  3.947586       2.967142 
1 1 1 15 15 6  o 110.9013 1.570220  123.3034       2.455728  133.9987       4.911457  112.6081       4.911457  115.7234 2.122068  106.0793 2.314992  9.644028       3.140440 
1 1 1 15 15 7  o 222.0624 1.677342  493.5529       5.266891  484.2955       10.53378  502.8104       10.53378  219.9780 2.394281  224.1468 2.349751  -4.168839      3.354685 
1 1 1 15 15 8  o 387.6192 2.340234  1504.974       12.82795  1522.552       25.65590  1487.396       25.65590  389.8866 3.290174  385.3518 3.328893  4.534821       4.680467 
1 1 1 15 15 9  o 179.1294 1.535250  321.7489       3.877466  350.5552       7.754931  292.9425       7.754931  187.1701 2.071627  171.0888 2.266347  16.08130       3.070499 
1 1 1 15 15 10 o 243.1683 2.142312  592.1537       7.367185  589.5363       14.73437  594.7709       14.73437  242.6301 3.036385  243.7065 3.022975  -1.076324      4.284625 
1 1 1 15 15 11 o 113.5199 1.562650  129.1196       2.504197  120.2014       5.008393  138.0378       5.008393  109.5918 2.285021  117.4479 2.132177  -7.856041      3.125300 
1 1 1 15 15 12 o 73.53015 2.020203  54.13911       2.100294  52.83047       4.200588  55.44776       4.200588  72.64028 2.891363  74.42002 2.822216  -1.779739      4.040406 
1 1 1 15 15 13 o 174.1120 1.767176  303.6863       4.345993  321.0542       8.691985  286.3185       8.691985  179.0996 2.426579  169.1245 2.569700  9.975067       3.534352 
1 1 1 15 15 14 o 67.07762 2.240816  45.20479       2.116450  40.35795       4.232900  50.05162       4.232900  63.46477 3.334842  70.69047 2.993968  -7.225700      4.481631 
1 1 1 15 15 15 o 66.53548 2.397091  44.49392       2.245699  49.27613       4.491398  39.71171       4.491398  70.12921 3.202230  62.94176 3.567900  7.187454       4.794183 
1 1 1 15 15 16 o 92.62579 2.166128  86.16052       2.827319  94.54554       5.654637  77.77550       5.654637  97.15208 2.910199  88.09949 3.209234  9.052582       4.332256 
1 1 1 15 15 17 o 37.67722 8.200910  14.57281       4.830676  12.31095       9.661352  16.83466       9.661352  35.36032 11.71819  39.99411 11.47623  -4.633789      16.40182 
1 1 1 15 15 18 o 146.0974 3.015604  214.5047       6.220101  228.8351       12.44020  200.1741       12.44020  151.0018 4.119224  141.1929 4.405392  9.808838       6.031209 
1 1 1 15 15 19 o 118.4755 3.350767  141.4952       5.590013  156.5527       11.18003  126.4377       11.18003  124.8302 4.478093  112.1209 4.985703  12.70937       6.701533 
1 1 1 15 15 20 o 42.10702 8.391327  17.12547       6.090852  32.44146       12.18170  1.809484       12.18170  55.03783 11.44626  29.17620 12.27357  25.86163       16.78265 
1 1 1 15 15 21 o 71.68204 7.228885  54.36530       6.963282  67.50021       13.92656  41.23038       13.92656  81.28644 8.566351  62.07764 11.64666  19.20880       14.45777 
1 1 1 15 15 22 o 57.76444 7.239735  35.64037       5.670794  26.20521       11.34159  45.07554       11.34159  49.17246 11.68852  66.35641 8.545960  -17.18395      14.47947 
1 1 1 15 15 23 o 165.5263 3.147524  276.1079       7.367185  271.3257       14.73437  280.8901       14.73437  164.0818 4.489946  166.9709 4.412257  -2.889084      6.295048 
1 1 1 15 15 24 o 78.55116 8.282190  68.22724       8.481956  92.60680       16.96391  43.84768       16.96391  94.56924 8.969044  62.53307 13.92605  32.03616       16.56438 
1 1 1 15 15 25 o 45.40164 13.95478  23.07092       13.89425  23.07092       13.89425  ?              ?         45.40164 13.95478  ?        ?         ?              ?        
1 1 1 15 15 26 o 60.87233 12.67967  41.74738       14.92824  41.74738       14.92824  ?              ?         60.87233 12.67967  ?        ?         ?              ?        
1 1 1 15 15 27 o 41.32006 14.42685  18.54721       14.70206  18.54721       14.70206  ?              ?         41.32006 14.42685  ?        ?         ?              ?        
1 1 1 15 15 28 o 64.73300 13.42821  48.69450       16.80235  48.69450       16.80235  ?              ?         64.73300 13.42821  ?        ?         ?              ?        
1 1 1 15 15 29 o 56.16804 16.62361  40.48721       19.96895  40.48721       19.96895  ?              ?         56.16804 16.62361  ?        ?         ?              ?        
1 1 1 15 15 30 o 47.42466 17.04256  28.95174       20.64750  28.95174       20.64750  ?              ?         47.42466 17.04256  ?        ?         ?              ?        
1 1 1 15 15 31 f 31.76304 14.43075  -1.906421      19.96895  -1.906421      19.96895  ?              ?         31.76304 14.43075  ?        ?         ?              ?        
1 1 1 15 15 32 o 84.74609 12.69671  86.20898       21.51993  86.20898       21.51993  ?              ?         84.74609 12.69671  ?        ?         ?              ?        
1 1 1 15 16 0  o 43.56693 7.883903  20.67982       6.236257  20.67982       6.236257  20.67982       6.236257  43.56693 7.883903  43.56693 7.883903  0.000000       0.000000 
1 1 1 15 16 1  o 173.0112 1.420064  299.5504       3.473563  291.3592       6.947125  307.7415       6.947125  170.6440 2.035562  175.3784 1.980610  -4.734467      2.840128 
1 1 1 15 16 2  o 101.0034 1.708075  102.1066       2.439572  103.7868       4.879144  100.4264       4.879144  101.8351 2.395609  100.1716 2.435393  1.663544       3.416151 
1 1 1 15 16 3  o 159.2562 1.457747  253.9578       3.279690  240.4675       6.559380  267.4482       6.559380  155.0208 2.115645  163.4917 2.006029  -8.470856      2.915494 
1 1 1 15 16 4  o 122.9738 1.489169  151.5120       2.584977  162.2073       5.169954  140.8166       5.169954  127.3224 2.030261  118.6252 2.179113  8.697250       2.978337 
1 1 1 15 16 5  o 125.4283 1.498306  157.7482       2.649601  143.5309       5.299203  171.9656       5.299203  119.7608 2.212412  131.0959 2.021118  -11.33508      2.996612 
1 1 1 15 16 6  o 128.0297 1.553025  164.0653       2.811163  168.4759       5.622325  159.6546       5.622325  129.7522 2.166563  126.3072 2.225656  3.445007       3.106049 
1 1 1 15 16 7  o 220.6115 1.641672  487.1228       5.121486  480.1272       10.24297  494.1183       10.24297  219.0260 2.338300  222.1970 2.304930  -3.170990      3.283345 
1 1 1 15 16 8  o 206.3337 1.595181  426.1819       4.652959  439.7692       9.305918  412.5947       9.305918  209.6262 2.219645  203.0411 2.291634  6.585129       3.190362 
1 1 1 15 16 9  o 118.6292 1.572344  140.9944       2.633445  131.5753       5.266891  150.4134       5.266891  114.6592 2.296758  122.5991 2.148013  -7.939873      3.144687 
1 1 1 15 16 10 o 26.49197 5.443219  7.189467       2.181074  5.816198       4.362149  8.562737       4.362149  24.36034 7.870339  28.62361 7.521455  -4.263273      10.88644 
1 1 1 15 16 11 o 241.1797 1.828625  582.2984       6.236257  571.4738       12.47251  593.1230       12.47251  238.9356 2.610016  243.4238 2.561893  -4.488205      3.657250 
1 1 1 15 16 12 o 26.15404 5.185593  6.656317       2.229543  1.874108       4.459085  11.43852       4.459085  19.24384 7.687260  33.06424 6.961862  -13.82040      10.37119 
1 1 1 15 16 13 o 170.2245 1.744993  290.0991       4.200588  286.8355       8.401175  293.3626       8.401175  169.2659 2.481651  171.1831 2.453857  -1.917206      3.489986 
1 1 1 15 16 14 o 56.65971 2.692678  32.27990       2.148762  28.91943       4.297524  35.64037       4.297524  53.69422 4.001850  59.62519 3.603783  -5.930969      5.385355 
1 1 1 15 16 15 o 123.9072 1.938153  153.8707       3.392782  161.8842       6.785565  145.8573       6.785565  127.1409 2.668522  120.6736 2.811537  6.467293       3.876306 
1 1 1 15 16 16 o 79.33436 2.217995  63.07344       2.488041  64.46287       4.976081  61.68401       4.976081  80.21004 3.101907  78.45868 3.171148  1.751358       4.435989 
1 1 1 15 16 17 o 94.56711 3.686986  90.57114       4.879144  75.57827       9.758288  105.5640       9.758288  86.64001 5.631515  102.4942 4.760409  -15.85421      7.373971 
1 1 1 15 16 18 o 45.01649 8.030463  21.68149       5.121486  23.07092       10.24297  20.29207       10.24297  46.44912 11.15059  43.58385 11.55931  2.865273       16.06093 
1 1 1 15 16 19 o 125.7006 3.473575  159.3638       6.155477  173.8397       12.31095  144.8880       12.31095  131.4587 4.682441  119.9426 5.132020  11.51614       6.947150 
1 1 1 15 16 20 o 102.4843 4.570462  106.3233       6.624004  107.2119       13.24801  105.4347       13.24801  102.9178 6.436209  102.0507 6.490893  0.8670425      9.140924 
1 1 1 15 16 21 o 92.27377 4.603849  86.58058       5.977760  96.41965       11.95552  76.74151       11.95552  97.60523 6.124425  86.94232 6.875546  10.66291       9.207699 
1 1 1 15 16 22 o 75.93970 5.969499  59.95531       6.284725  46.69115       12.56945  73.21947       12.56945  67.20634 9.351388  84.67305 7.422345  -17.46671      11.93900 
1 1 1 15 16 23 o 36.22208 12.02763  13.50651       10.17835  13.50651       10.17835  ?              ?         36.22208 12.02763  ?        ?         ?              ?        
1 1 1 15 16 24 o 113.2515 4.927681  131.4946       7.884180  138.1993       15.76836  124.7898       15.76836  116.2117 6.784328  110.2914 7.148500  5.920265       9.855362 
1 1 1 15 16 25 o 63.05175 10.19818  42.07050       12.86026  42.07050       12.86026  ?              ?         63.05175 10.19818  ?        ?         ?              ?        
1 1 1 15 16 26 o 43.06467 14.86662  20.48594       15.57449  20.48594       15.57449  ?              ?         43.06467 14.86662  ?        ?         ?              ?        
1 1 1 15 16 27 o 92.51362 8.661891  90.15108       16.02686  90.15108       16.02686  ?              ?         92.51362 8.661891  ?        ?         ?              ?        
1 1 1 15 16 28 o 74.90131 11.90656  62.81494       17.83634  62.81494       17.83634  ?              ?         74.90131 11.90656  ?        ?         ?              ?        
1 1 1 15 16 29 o 42.69770 16.87060  20.19513       21.26144  20.19513       21.26144  ?              ?         42.69770 16.87060  ?        ?         ?              ?        
1 1 1 15 16 30 o 85.09657 10.72687  80.84515       18.25640  80.84515       18.25640  ?              ?         85.09657 10.72687  ?        ?         ?              ?        
1 1 1 15 17 0  o 143.1775 2.880010  205.3764       8.239614  205.3764       8.239614  205.3764       8.239614  143.1775 2.880010  143.1775 2.880010  0.000000       0.000000 
1 1 1 15 17 1  o 259.2279 1.780416  672.6433       6.527067  672.3203       13.05413  672.9665       13.05413  259.1656 2.518493  259.2902 2.517282  -0.1246338     3.560831 
1 1 1 15 17 2  o 114.1283 1.591747  130.3636       2.568821  128.1179       5.137642  132.6093       5.137642  113.1444 2.270391  115.1121 2.231582  -1.967697      3.183494 
1 1 1 15 17 3  o 288.4200 1.853735  832.7504       7.561058  827.9035       15.12212  837.5972       15.12212  287.5797 2.629204  289.2602 2.613929  -1.680481      3.707471 
1 1 1 15 17 4  o 174.0261 1.496923  303.0885       3.683592  297.4016       7.367185  308.7755       7.367185  172.3922 2.136751  175.6601 2.097000  -3.267868      2.993846 
1 1 1 15 17 5  o 163.9228 1.446827  269.4031       3.344314  293.0718       6.688628  245.7344       6.688628  171.1423 1.954113  156.7033 2.134169  14.43895       2.893655 
1 1 1 15 17 6  o 52.54939 3.436360  27.72388       2.552665  26.78683       5.105330  28.66093       5.105330  51.65779 4.941490  53.44099 4.776606  -1.783192      6.872721 
1 1 1 15 17 7  o 83.64424 2.078818  70.11750       2.455728  65.91692       4.911457  74.31809       4.911457  81.13326 3.026784  86.15523 2.850353  -5.021973      4.157636 
1 1 1 15 17 8  o 131.0231 1.813627  171.8363       3.360470  173.2258       6.720941  170.4469       6.720941  131.5533 2.554455  130.4929 2.575213  1.060440       3.627253 
1 1 1 15 17 9  o 118.0770 1.596882  139.5565       2.665757  135.5821       5.331515  143.5309       5.331515  116.3940 2.290288  119.7599 2.225918  -3.365944      3.193765 
1 1 1 15 17 10 o 293.5414 1.934251  862.7684       8.029586  858.4386       16.05917  867.0982       16.05917  292.8039 2.742308  294.2790 2.728563  -1.475037      3.868502 
1 1 1 15 17 11 o 63.91696 2.507460  41.00420       2.261855  44.04155       4.523710  37.96685       4.523710  66.29297 3.411908  61.54095 3.675366  4.752022       5.014921 
1 1 1 15 17 12 o 272.1973 1.880549  741.9854       7.237936  726.7663       14.47587  757.2043       14.47587  269.4017 2.686671  274.9929 2.632045  -5.591187      3.761098 
1 1 1 15 17 13 o 49.84486 3.168065  25.09043       2.213387  28.91943       4.426773  21.26144       4.426773  53.68577 4.122856  46.00394 4.811298  7.681828       6.336129 
1 1 1 15 17 14 o 91.72188 2.457034  84.41566       3.182753  89.50484       6.365506  79.32648       6.365506  94.49612 3.368131  88.94763 3.578233  5.548485       4.914067 
1 1 1 15 17 15 o 108.0762 2.085562  117.1318       3.182753  124.5959       6.365506  109.6677       6.365506  111.5293 2.853736  104.6230 3.042117  6.906342       4.171125 
1 1 1 15 17 16 o 114.4099 2.951589  131.5753       4.766051  141.1721       9.532103  121.9786       9.532103  118.6039 4.018461  110.2159 4.324288  8.388023       5.903177 
1 1 1 15 17 17 o 65.04733 5.554400  43.75073       4.959925  55.64163       9.919850  31.85984       9.919850  74.18752 6.685659  55.90714 8.871719  18.28038       11.10880 
1 1 1 15 17 18 o 46.06567 6.947763  22.78011       4.959925  40.77802       9.919850  4.782208       9.919850  63.32979 7.831899  28.80155 11.47811  34.52824       13.89553 
1 1 1 15 17 19 o 118.4060 4.034545  141.8183       6.737096  129.7335       13.47419  153.9031       13.47419  113.3029 5.946095  123.5091 5.454738  -10.20622      8.069090 
1 1 1 15 17 20 o 91.97639 4.576411  85.96664       5.929292  77.29082       11.85858  94.64248       11.85858  87.26007 6.794966  96.69273 6.132096  -9.432655      9.152822 
1 1 1 15 17 21 o 115.1367 4.494142  134.8066       7.302560  124.9513       14.60512  144.6618       14.60512  110.8569 6.587376  119.4165 6.115203  -8.559578      8.988283 
1 1 1 15 17 22 o 112.6636 4.494087  129.1681       7.157156  124.7251       14.31431  133.6110       14.31431  110.6918 6.465841  114.6353 6.243411  -3.943542      8.988174 
1 1 1 15 17 23 o 41.97162 13.56476  19.16114       12.95720  19.16114       12.95720  ?              ?         41.97162 13.56476  ?        ?         ?              ?        
1 1 1 15 17 24 f 115.2549 5.440729  137.8601       8.788922  117.3256       17.57784  158.3945       17.57784  106.3466 8.264415  124.1631 7.078530  -17.81652      10.88146 
1 1 1 15 17 25 o 127.5379 5.394133  168.6375       9.725976  163.8229       19.45195  173.4520       19.45195  125.6504 7.740506  129.4254 7.514737  -3.774986      10.78827 
1 1 1 15 17 26 o 36.02460 14.59154  9.822913       16.38229  9.822913       16.38229  ?              ?         36.02460 14.59154  ?        ?         ?              ?        
1 1 1 15 17 27 o 28.09397 12.46077  -1.227864      13.99119  -1.227864      13.99119  ?              ?         28.09397 12.46077  ?        ?         ?              ?        
1 1 1 15 17 28 o 86.73427 11.00864  83.33320       19.09652  83.33320       19.09652  ?              ?         86.73427 11.00864  ?        ?         ?              ?        
1 1 1 15 17 29 o 84.35750 11.91251  81.32984       20.09820  81.32984       20.09820  ?              ?         84.35750 11.91251  ?        ?         ?              ?        
1 1 1 15 17 30 o 106.1069 8.572382  122.2694       18.19178  122.2694       18.19178  ?              ?         106.1069 8.572382  ?        ?         ?              ?        
1 1 1 15 18 0  o 332.9660 3.946064  1110.442       26.26983  1110.442       26.26983  1110.442       26.26983  332.9660 3.946064  332.9660 3.946064  0.000000       0.000000 
1 1 1 15 18 1  o 90.57065 1.904667  82.12149       2.439572  82.68695       4.879144  81.55603       4.879144  90.88281 2.684305  90.25848 2.702873  0.6243362      3.809333 
1 1 1 15 18 2  o 155.6594 1.497576  242.5032       3.295846  236.1377       6.591691  248.8687       6.591691  153.6147 2.145527  157.7041 2.089892  -4.089386      2.995152 
1 1 1 15 18 3  o 140.7255 1.553697  198.4455       3.085816  183.8565       6.171633  213.0344       6.171633  135.5420 2.276650  145.9090 2.114892  -10.36697      3.107395 
1 1 1 15 18 4  o 374.2712 2.246535  1402.835       11.89089  1402.221       23.78179  1403.449       23.78179  374.1892 3.177776  374.3532 3.176383  -0.1640320     4.493069 
1 1 1 15 18 5  o 155.5445 1.490053  242.7940       3.263534  268.8053       6.527067  216.7827       6.527067  163.9059 1.991102  147.1831 2.217329  16.72275       2.980107 
1 1 1 15 18 6  o 140.6800 1.611957  198.3970       3.198909  182.1440       6.397818  214.6500       6.397818  134.9034 2.371260  146.4566 2.184203  -11.55319      3.223913 
1 1 1 15 18 7  o 194.0443 1.501545  376.8573       4.119807  385.0646       8.239614  368.6501       8.239614  196.1591 2.100237  191.9295 2.146521  4.229599       3.003090 
1 1 1 15 18 8  o 121.3652 1.995556  147.5053       3.425095  147.2144       6.850189  147.7961       6.850189  121.2454 2.824927  121.4850 2.819356  -0.2396088     3.991113 
1 1 1 15 18 9  o 112.6975 1.764055  127.1647       2.811163  129.5074       5.622325  124.8221       5.622325  113.7369 2.471637  111.6582 2.517651  2.078697       3.528109 
1 1 1 15 18 10 o 64.04192 2.980491  41.16576       2.698070  39.67940       5.396140  42.65212       5.396140  62.88145 4.290725  65.20237 4.137993  -2.320915      5.960982 
1 1 1 15 18 11 o 209.9391 1.687343  441.3202       5.008393  429.6879       10.01679  452.9527       10.01679  207.1687 2.417544  212.7095 2.354569  -5.540848      3.374687 
1 1 1 15 18 12 o 92.28299 2.200125  85.56274       2.859631  76.67688       5.719262  94.44860       5.719262  87.46853 3.269326  97.09744 2.945115  -9.628914      4.400249 
1 1 1 15 18 13 o 95.33723 2.134485  91.10429       2.875787  87.11373       5.751574  95.09484       5.751574  93.24437 3.084140  97.43009 2.951642  -4.185722      4.268970 
1 1 1 15 18 14 o 56.36436 3.564952  32.89384       2.714226  43.97693       5.428452  21.81075       5.428452  66.19601 4.100286  46.53272 5.832941  19.66330       7.129905 
1 1 1 15 18 15 o 63.36007 2.868218  40.30949       2.568821  41.74738       5.137642  38.87159       5.137642  64.49477 3.982991  62.22537 4.128253  2.269398       5.736436 
1 1 1 15 18 16 o 86.59137 3.608227  75.57827       4.410617  80.78053       8.821234  70.37600       8.821234  89.59528 4.922823  83.58745 5.276650  6.007835       7.216455 
1 1 1 15 18 17 o 168.1548 2.385261  283.7012       5.670794  291.2623       11.34159  276.1402       11.34159  170.4031 3.327870  165.9066 3.418064  4.496490       4.770522 
1 1 1 15 18 18 o 90.13309 4.195712  82.12150       5.347671  80.84515       10.69534  83.39783       10.69534  89.42506 5.980059  90.84111 5.886841  -1.416046      8.391424 
1 1 1 15 18 19 o 157.6291 3.241349  250.6943       7.205624  229.3198       14.41125  272.0688       14.41125  150.8491 4.776711  164.4091 4.382740  -13.56003      6.482699 
1 1 1 15 18 20 o 32.33395 9.072193  1.211708       7.092531  -14.05581      14.18506  16.47923       14.18506  24.09064 11.33195  40.57724 14.17059  -16.48660      18.14439 
1 1 1 15 18 21 o 84.93938 6.465085  75.46519       7.641840  60.52078       15.28368  90.40958       15.28368  76.14229 10.03626  93.73648 8.152471  -17.59419      12.93017 
1 1 1 15 18 22 o 88.22105 5.073426  80.06966       6.300881  71.47462       12.60176  88.66472       12.60176  83.34975 7.559569  93.09237 6.768419  -9.742622      10.14685 
1 1 1 15 18 23 o 136.9445 3.741060  190.5290       7.237936  180.7868       14.47587  200.2711       14.47587  133.3875 5.426246  140.5015 5.151502  -7.113937      7.482120 
1 1 1 15 18 24 f 29.78255 12.37674  4.168275       12.14939  4.168275       12.14939  ?              ?         29.78255 12.37674  ?        ?         ?              ?        
1 1 1 15 18 25 o 55.24316 13.96441  35.86656       15.44524  35.86656       15.44524  ?              ?         55.24316 13.96441  ?        ?         ?              ?        
1 1 1 15 18 26 o 123.9489 5.306773  161.5611       9.208981  186.7323       18.41796  136.3899       18.41796  134.1028 6.867107  113.7951 8.092602  20.30772       10.61355 
1 1 1 15 18 27 o 117.6515 7.044605  144.4356       16.57616  144.4356       16.57616  ?              ?         117.6515 7.044605  ?        ?         ?              ?        
1 1 1 15 18 28 o 64.32248 15.77269  53.15359       20.16282  53.15359       20.16282  ?              ?         64.32248 15.77269  ?        ?         ?              ?        
1 1 1 15 18 29 o 55.19214 16.63412  41.65044       19.87201  41.65044       19.87201  ?              ?         55.19214 16.63412  ?        ?         ?              ?        
1 1 1 15 18 30 o 87.53527 12.03376  90.86195       21.06756  90.86195       21.06756  ?              ?         87.53527 12.03376  ?        ?         ?              ?        
1 1 1 15 19 0  o 36.48439 11.12755  16.64079       7.076375  16.64079       7.076375  16.64079       7.076375  36.48439 11.12755  36.48439 11.12755  0.000000       0.000000 
1 1 1 15 19 1  o 139.1870 1.470696  194.0025       2.891943  204.1486       5.783886  183.8565       5.783886  142.8317 2.024720  135.5422 2.133610  7.289505       2.941392 
1 1 1 15 19 2  o 106.2542 1.881759  113.0443       2.827319  115.0315       5.654637  111.0571       5.654637  107.1893 2.637687  105.3191 2.684526  1.870232       3.763519 
1 1 1 15 19 3  f 171.3233 1.387803  293.8311       3.360470  282.1180       6.720941  305.5443       6.720941  167.9049 2.001413  174.7418 1.923106  -6.836899      2.775607 
1 1 1 15 19 4  o 58.59550 2.861914  34.55791       2.358792  30.43811       4.717583  38.67772       4.717583  55.08004 4.282480  62.11096 3.797706  -7.030922      5.723828 
1 1 1 15 19 5  o 173.6583 1.572626  301.8930       3.861310  294.3643       7.722619  309.4218       7.722619  171.4906 2.251615  175.8260 2.196097  -4.335373      3.145252 
1 1 1 15 19 6  o 230.1832 1.523681  530.3080       4.959925  533.8948       9.919850  526.7214       9.919850  230.9623 2.147504  229.4041 2.162091  1.558182       3.047361 
1 1 1 15 19 7  o 109.5495 2.171496  120.3145       3.360470  113.7713       6.720941  126.8577       6.720941  106.5630 3.153504  112.5359 2.986132  -5.972847      4.342992 
1 1 1 15 19 8  o 149.4577 1.676288  223.8267       3.538188  210.2556       7.076375  237.3978       7.076375  144.9176 2.441517  153.9978 2.297557  -9.080231      3.352576 
1 1 1 15 19 9  o 186.2653 1.649899  347.3402       4.345993  343.9635       8.691985  350.7168       8.691985  185.3589 2.344637  187.1717 2.321929  -1.812790      3.299799 
1 1 1 15 19 10 o 97.46052 2.264212  95.24026       3.118129  90.73270       6.236257  99.74780       6.236257  95.14801 3.277135  99.77303 3.125222  -4.625015      4.528424 
1 1 1 15 19 11 o 76.52436 2.316309  58.72745       2.504197  55.67395       5.008393  61.78095       5.008393  74.52924 3.360018  78.51948 3.189268  -3.990234      4.632618 
1 1 1 15 19 12 o 32.94464 5.392093  11.30927       2.633445  16.83466       5.266891  5.783886       5.266891  40.85001 6.446621  25.03927 8.645214  15.81074       10.78419 
1 1 1 15 19 13 o 121.1529 2.101570  147.8930       3.570500  125.8884       7.140999  169.8976       7.140999  112.0716 3.185911  130.2342 2.741599  -18.16268      4.203140 
1 1 1 15 19 14 o 121.7724 2.186934  148.6847       3.764373  153.9677       7.528745  143.4016       7.528745  123.9416 3.037215  119.6031 3.147387  4.338463       4.373868 
1 1 1 15 19 15 o 34.41774 5.544643  12.42405       2.762694  17.35166       5.525389  7.496434       5.525389  41.40534 6.672314  27.43015 8.857342  13.97519       11.08929 
1 1 1 15 19 16 o 48.70972 7.199397  25.30046       4.798364  25.42971       9.596727  25.17121       9.596727  48.84323 10.16061  48.57621 10.20232  0.2670212      14.39879 
1 1 1 15 19 17 o 141.2738 2.931713  200.8527       5.848510  188.2186       11.69702  213.4868       11.69702  136.8023 4.275155  145.7453 4.012830  -8.942978      5.863425 
1 1 1 15 19 18 o 101.7293 4.629071  105.1440       6.656316  101.3311       13.31263  108.9568       13.31263  99.85532 6.665960  103.6034 6.424808  -3.748032      9.258142 
1 1 1 15 19 19 o 67.45940 7.423334  50.43937       6.446287  72.50861       12.89257  28.37012       12.89257  84.19486 7.656389  50.72394 12.72019  33.47092       14.84667 
1 1 1 15 19 20 o 154.3277 3.523764  240.8391       7.690307  238.0764       15.38061  243.6018       15.38061  153.4326 5.012173  155.2227 4.954369  -1.790146      7.047527 
1 1 1 15 19 21 o 58.07229 9.403391  35.25262       10.92153  35.25262       10.92153  ?              ?         58.07229 9.403391  ?        ?         ?              ?        
1 1 1 15 19 22 o 54.79405 12.08897  33.54008       12.89257  33.54008       12.89257  ?              ?         54.79405 12.08897  ?        ?         ?              ?        
1 1 1 15 19 23 o 109.3876 6.048681  125.1775       9.354385  128.5380       18.70877  121.8171       18.70877  110.9236 8.433176  107.8516 8.673390  3.072075       12.09736 
1 1 1 15 19 24 o 63.39320 10.04131  43.00756       12.73101  43.00756       12.73101  ?              ?         63.39320 10.04131  ?        ?         ?              ?        
1 1 1 15 19 25 o 35.98737 14.55139  10.59841       16.25304  10.59841       16.25304  ?              ?         35.98737 14.55139  ?        ?         ?              ?        
1 1 1 15 19 26 o 150.7809 4.471023  235.5237       9.515947  219.4322       19.03189  251.6152       19.03189  145.4448 6.542653  156.1169 6.095398  -10.67210      8.942046 
1 1 1 15 19 27 o 36.42904 14.53672  12.73101       15.92992  12.73101       15.92992  ?              ?         36.42904 14.53672  ?        ?         ?              ?        
1 1 1 15 19 28 f 92.33943 10.56785  95.48259       19.51658  95.48259       19.51658  ?              ?         92.33943 10.56785  ?        ?         ?              ?        
1 1 1 15 19 29 o 41.84257 16.64034  22.23080       20.80906  22.23080       20.80906  ?              ?         41.84257 16.64034  ?        ?         ?              ?        
1 1 1 15 20 0  o 25.88618 11.88697  9.887537       6.688628  9.887537       6.688628  9.887537       6.688628  25.88618 11.88697  25.88618 11.88697  0.000000       0.000000 
1 1 1 15 20 1  o 73.26963 2.369973  53.79984       2.455728  53.60596       4.911457  53.99371       4.911457  73.13733 3.357695  73.40193 3.345591  -0.2646027     4.739946 
1 1 1 15 20 2  o 123.1086 1.536732  152.0613       2.665757  166.9895       5.331515  137.1330       5.331515  129.1716 2.063734  117.0455 2.277539  12.12608       3.073465 
1 1 1 15 20 3  o 115.8936 1.794097  134.4834       2.940411  133.3202       5.880823  135.6467       5.880823  115.3917 2.548200  116.3954 2.526226  -1.003708      3.588195 
1 1 1 15 20 4  f 151.8413 1.559327  230.9677       3.344314  244.1834       6.688628  217.7520       6.688628  156.1931 2.141140  147.4895 2.267493  8.703613       3.118655 
1 1 1 15 20 5  o 79.27634 2.480795  63.52581       2.746538  52.02267       5.493076  75.02896       5.493076  72.02124 3.813511  86.53143 3.174036  -14.51019      4.961589 
1 1 1 15 20 6  o 215.3618 1.554702  464.3588       4.733739  477.2837       9.467479  451.4339       9.467479  218.3625 2.167835  212.3611 2.229100  6.001465       3.109404 
1 1 1 15 20 7  o 132.2256 1.720068  175.0999       3.215065  169.1868       6.430130  181.0130       6.430130  129.9896 2.473325  134.4616 2.391066  -4.472000      3.440135 
1 1 1 15 20 8  o 28.47253 5.763589  8.078053       2.633445  12.63408       5.266891  3.522031       5.266891  34.65418 7.789282  22.29088 8.497230  12.36330       11.52718 
1 1 1 15 20 9  o 155.4265 1.683524  241.8892       3.699748  236.2992       7.399497  247.4793       7.399497  153.6282 2.408248  157.2248 2.353159  -3.596573      3.367049 
1 1 1 15 20 10 o 41.22379 5.272512  17.91712       2.940411  12.27864       5.880823  23.55560       5.880823  34.10742 8.613809  48.34017 6.082750  -14.23275      10.54502 
1 1 1 15 20 11 o 61.51964 3.347922  38.07994       2.908099  35.60806       5.816198  40.55183       5.816198  59.51062 4.886690  63.52866 4.577618  -4.018044      6.695844 
1 1 1 15 20 12 o 26.52996 5.888202  6.607848       2.649601  2.488041       5.299203  10.72766       5.299203  21.17321 8.404573  31.88671 8.249051  -10.71350      11.77640 
1 1 1 15 20 13 o 31.91609 5.238073  9.758287       2.908099  -0.8724298     5.816198  20.38901       5.816198  18.93220 8.234089  44.89999 6.476838  -25.96779      10.47615 
1 1 1 15 20 14 o 73.71470 2.926694  55.33467       2.988880  68.04952       5.977760  42.61981       5.977760  82.33907 3.629966  65.09032 4.591896  17.24875       5.853388 
1 1 1 15 20 15 o 32.52117 5.841196  11.21234       2.698070  10.30760       5.396140  12.11708       5.396140  31.23590 8.438237  33.80645 8.079259  -2.570555      11.68239 
1 1 1 15 20 16 o 168.5444 2.427325  285.7692       5.767730  311.6513       11.53546  259.8871       11.53546  176.2225 3.272981  160.8663 3.585418  15.35623       4.854650 
1 1 1 15 20 17 o 119.2279 3.297049  143.3693       5.557701  147.2791       11.11540  139.4595       11.11540  120.8676 4.598175  117.5883 4.726406  3.279243       6.594098 
1 1 1 15 20 18 o 150.5389 3.609872  229.2390       7.674151  215.1994       15.34830  243.2787       15.34830  145.8758 5.260744  155.2020 4.944620  -9.326263      7.219743 
1 1 1 15 20 19 o 38.87845 13.50074  15.41293       12.86026  15.41293       12.86026  ?              ?         38.87845 13.50074  ?        ?         ?              ?        
1 1 1 15 20 20 o 74.78936 7.431139  57.54805       11.11540  57.54805       11.11540  ?              ?         74.78936 7.431139  ?        ?         ?              ?        
1 1 1 15 20 21 o 103.9876 4.603517  110.8147       6.769409  109.2153       13.53882  112.4142       13.53882  103.2186 6.558325  104.7567 6.462031  -1.538116      9.207034 
1 1 1 15 20 22 o 91.94896 5.890018  88.34161       7.641840  81.78221       15.28368  94.90097       15.28368  88.38210 8.646365  95.51582 8.000600  -7.133720      11.78004 
1 1 1 15 20 23 o 73.70299 8.680541  57.19262       12.79564  57.19262       12.79564  ?              ?         73.70299 8.680541  ?        ?         ?              ?        
1 1 1 15 20 24 o 67.64751 13.56603  53.79984       17.70709  53.79984       17.70709  ?              ?         67.64751 13.56603  ?        ?         ?              ?        
1 1 1 15 20 25 o 47.94784 15.14533  28.37012       16.22073  28.37012       16.22073  ?              ?         47.94784 15.14533  ?        ?         ?              ?        
1 1 1 15 20 26 o 65.29768 12.18101  49.79313       15.31599  49.79313       15.31599  ?              ?         65.29768 12.18101  ?        ?         ?              ?        
1 1 1 15 20 27 o 45.55197 17.20343  26.91607       21.42300  26.91607       21.42300  ?              ?         45.55197 17.20343  ?        ?         ?              ?        
1 1 1 15 20 28 o 38.70368 16.31220  15.28368       21.58456  15.28368       21.58456  ?              ?         38.70368 16.31220  ?        ?         ?              ?        
1 1 1 15 21 0  o 144.6800 3.253193  209.8678       9.402855  209.8678       9.402855  209.8678       9.402855  144.6800 3.253193  144.6800 3.253193  0.000000       0.000000 
1 1 1 15 21 1  o 138.6680 1.631641  192.5323       3.198909  187.4431       6.397818  197.6215       6.397818  136.8330 2.337820  140.5031 2.276754  -3.670059      3.263283 
1 1 1 15 21 2  o 89.40380 2.302069  80.15044       2.908099  84.01176       5.816198  76.28914       5.816198  91.56328 3.176054  87.24432 3.333282  4.318954       4.604138 
1 1 1 15 21 3  o 71.13233 2.878967  51.57029       2.827319  64.36593       5.654637  38.77465       5.654637  80.12658 3.528565  62.13808 4.550058  17.98849       5.757934 
1 1 1 15 21 4  o 200.9888 1.631294  404.4035       4.636803  404.9366       9.273605  403.8703       9.273605  201.1214 2.305475  200.8561 2.308520  0.2652588      3.262587 
1 1 1 15 21 5  o 50.94392 3.874286  26.18905       2.778851  23.36173       5.557701  29.01637       5.557701  48.16899 5.768962  53.71885 5.172952  -5.549866      7.748571 
1 1 1 15 21 6  o 59.96386 3.049629  36.10890       2.584977  34.86488       5.169954  37.35292       5.169954  58.92655 4.386778  61.00117 4.237586  -2.074615      6.099259 
1 1 1 15 21 7  o 124.8251 1.729776  156.0195       3.053504  154.9048       6.107008  157.1343       6.107008  124.3786 2.455008  125.2716 2.437506  -0.8930588     3.459553 
1 1 1 15 21 8  o 51.73640 4.073919  27.10995       2.956567  31.05204       5.913135  23.16786       5.913135  55.54618 5.322720  47.92662 6.168947  7.619564       8.147838 
1 1 1 15 21 9  o 29.32753 5.469888  8.611205       2.601133  14.99287       5.202266  2.229543       5.202266  37.89064 7.126694  20.76441 8.299936  17.12622       10.93978 
1 1 1 15 21 10 o 103.2888 2.331130  107.2442       3.392782  117.7457       6.785565  96.74277       6.785565  108.3723 3.130672  98.20523 3.454788  10.16710       4.662260 
1 1 1 15 21 11 o 81.96065 2.977970  68.46958       3.376626  52.21654       6.753253  84.72263       6.753253  72.04549 4.686798  91.87580 3.675208  -19.83031      5.955940 
1 1 1 15 21 12 f 189.0820 1.625552  358.1001       4.345993  350.3290       8.691985  365.8712       8.691985  187.0270 2.323724  191.1370 2.273758  -4.109924      3.251103 
1 1 1 15 21 13 f 60.34615 3.942591  37.48217       3.263534  47.85439       6.527067  27.10995       6.527067  68.94009 4.733869  51.75222 6.306076  17.18787       7.885183 
1 1 1 15 21 14 o 101.6762 2.292822  103.7545       3.295846  106.7596       6.591691  100.7495       6.591691  103.1539 3.195076  100.1984 3.289319  2.955505       4.585644 
1 1 1 15 21 15 o 110.7759 3.022896  123.5942       4.733739  119.5229       9.467479  127.6656       9.467479  108.9383 4.345340  112.6136 4.203525  -3.675285      6.045792 
1 1 1 15 21 16 o 110.9103 3.386348  125.0321       5.250735  146.5682       10.50147  103.4960       10.50147  120.6191 4.353155  101.2015 5.188396  19.41757       6.772696 
1 1 1 15 21 17 o 115.5975 4.326121  135.9859       7.060219  126.9547       14.12044  145.0172       14.12044  111.6912 6.321196  119.5039 5.907942  -7.812675      8.652243 
1 1 1 15 21 18 o 119.5804 4.328905  145.8897       7.302560  134.2572       14.60512  157.5220       14.60512  114.7166 6.365740  124.4443 5.868137  -9.727676      8.657810 
1 1 1 15 21 19 o 102.6657 5.759763  110.1685       8.223458  132.4478       16.44692  87.88922       16.44692  113.5161 7.244313  91.81526 8.956528  21.70080       11.51953 
1 1 1 15 21 20 o 92.93697 5.720100  89.92488       7.512590  86.11205       15.02518  93.73774       15.02518  90.88566 8.265980  94.98827 7.908967  -4.102608      11.44020 
1 1 1 15 21 21 o 23.53336 10.71999  -5.460764      11.18003  -5.460764      11.18003  ?              ?         23.53336 10.71999  ?        ?         ?              ?        
1 1 1 15 21 22 f 101.9070 6.373215  106.8565       12.98951  106.8565       12.98951  ?              ?         101.9070 6.373215  ?        ?         ?              ?        
1 1 1 15 21 23 o 121.9152 7.156038  154.9694       17.44860  154.9694       17.44860  ?              ?         121.9152 7.156038  ?        ?         ?              ?        
1 1 1 15 21 24 o 94.22348 8.196067  94.02854       15.44524  94.02854       15.44524  ?              ?         94.22348 8.196067  ?        ?         ?              ?        
1 1 1 15 21 25 o 67.63411 11.05992  51.27948       14.96055  51.27948       14.96055  ?              ?         67.63411 11.05992  ?        ?         ?              ?        
1 1 1 15 21 26 o 57.11885 16.71099  44.13849       20.29207  44.13849       20.29207  ?              ?         57.11885 16.71099  ?        ?         ?              ?        
1 1 1 15 21 27 o 32.13157 14.53487  0.7431809      19.96895  0.7431809      19.96895  ?              ?         32.13157 14.53487  ?        ?         ?              ?        
1 1 1 15 22 0  o 113.1350 3.606713  128.5703       8.142678  128.5703       8.142678  128.5703       8.142678  113.1350 3.606713  113.1350 3.606713  0.000000       0.000000 
1 1 1 15 22 1  f 110.1118 1.836377  121.4293       2.859631  121.6878       5.719262  121.1708       5.719262  110.2292 2.594260  109.9944 2.599796  0.2347565      3.672754 
1 1 1 15 22 2  o 116.0357 1.861145  134.8712       3.053504  138.0055       6.107008  131.7369       6.107008  117.3863 2.601245  114.6851 2.662511  2.701134       3.722290 
1 1 1 15 22 3  o 56.16905 3.015069  31.71444       2.391104  29.63030       4.782208  33.79858       4.782208  54.31381 4.402386  58.02428 4.120868  -3.710472      6.030138 
1 1 1 15 22 4  o 125.7429 1.901448  158.5237       3.376626  168.1204       6.753253  148.9270       6.753253  129.5589 2.606247  121.9269 2.769386  7.632027       3.802896 
1 1 1 15 22 5  o 203.8693 1.557833  416.1167       4.491398  413.5641       8.982796  418.6693       8.982796  203.2432 2.209863  204.4954 2.196332  -1.252121      3.115665 
1 1 1 15 22 6  o 109.9660 1.933096  121.1870       3.005036  117.1964       6.010072  125.1775       6.010072  108.1516 2.778541  111.7805 2.688337  -3.628906      3.866192 
1 1 1 15 22 7  o 129.6566 1.948005  168.4920       3.570500  173.9366       7.140999  163.0474       7.140999  131.7563 2.709928  127.5570 2.799140  4.199249       3.896010 
1 1 1 15 22 8  o 158.4755 1.798757  251.9384       4.022871  233.1326       8.045741  270.7440       8.045741  152.5421 2.637219  164.4088 2.446871  -11.86664      3.597513 
1 1 1 15 22 9  o 88.47273 2.671900  79.06799       3.312002  66.72472       6.624004  91.41125       6.624004  81.49699 4.063956  95.44848 3.469937  -13.95149      5.343801 
1 1 1 15 22 10 o 227.2596 1.644032  517.3508       5.283047  507.2048       10.56609  527.4969       10.56609  225.0273 2.347736  229.4918 2.302063  -4.464539      3.288064 
1 1 1 15 22 11 o 36.03775 5.864630  13.81347       2.940411  11.50315       5.880823  16.12379       5.880823  32.94188 8.768639  39.13363 7.790156  -6.191750      11.72926 
1 1 1 15 22 12 o 75.50743 2.833207  57.37034       3.021192  53.89677       6.042384  60.84390       6.042384  73.20728 4.126901  77.80758 3.882902  -4.600296      5.666413 
1 1 1 15 22 13 f 173.6869 1.763974  302.5231       4.329836  289.5175       8.659673  315.5287       8.659673  169.9429 2.547819  177.4308 2.440295  -7.487991      3.527949 
1 1 1 15 22 14 o 59.74353 3.939256  36.12505       3.328158  36.48049       6.656316  35.76962       6.656316  60.04100 5.543143  59.44606 5.598619  0.5949326      7.878512 
1 1 1 15 22 15 o 90.59122 5.070803  83.89867       6.494755  81.71759       12.98951  86.07973       12.98951  89.38742 7.265850  91.79503 7.075280  -2.407608      10.14161 
1 1 1 15 22 16 o 31.29215 10.32212  9.984474       7.496434  9.984474       7.496434  ?              ?         31.29215 10.32212  ?        ?         ?              ?        
1 1 1 15 22 17 o 152.6779 3.684897  236.5577       7.948804  248.3194       15.89761  224.7961       15.89761  156.5297 5.078146  148.8261 5.341002  7.703552       7.369794 
1 1 1 15 22 18 o 84.22055 6.483854  74.31809       7.722619  74.54427       15.44524  74.09191       15.44524  84.35483 9.154922  84.08627 9.184162  0.2685547      12.96771 
1 1 1 15 22 19 o 76.48767 6.700520  62.58876       7.076375  77.35544       14.15275  47.82208       14.15275  86.14065 8.214908  66.83469 10.58788  19.30596       13.40104 
1 1 1 15 22 20 o 127.5992 4.933323  168.1851       8.902016  166.6664       17.80403  169.7038       17.80403  127.0041 7.009234  128.1943 6.944159  -1.190186      9.866646 
1 1 1 15 22 21 o 98.34434 7.458358  100.7172       14.66974  100.7172       14.66974  ?              ?         98.34434 7.458358  ?        ?         ?              ?        
1 1 1 15 22 22 o 52.23759 13.73487  32.76458       14.54050  32.76458       14.54050  ?              ?         52.23759 13.73487  ?        ?         ?              ?        
1 1 1 15 22 23 o 108.9194 6.526558  123.1742       14.21737  123.1742       14.21737  ?              ?         108.9194 6.526558  ?        ?         ?              ?        
1 1 1 15 22 24 o 28.70438 12.95979  -2.423416      15.80067  -2.423416      15.80067  ?              ?         28.70438 12.95979  ?        ?         ?              ?        
1 1 1 15 22 25 o 89.53341 11.00732  90.82964       19.71045  90.82964       19.71045  ?              ?         89.53341 11.00732  ?        ?         ?              ?        
1 1 1 15 22 26 o 36.61637 15.41908  12.53714       19.25808  12.53714       19.25808  ?              ?         36.61637 15.41908  ?        ?         ?              ?        
1 1 1 15 23 0  o 158.0805 3.355585  250.6135       10.59841  250.6135       10.59841  250.6135       10.59841  158.0805 3.355585  158.0805 3.355585  0.000000       0.000000 
1 1 1 15 23 1  o 42.77409 5.158025  18.96727       3.021192  21.87537       6.042384  16.05917       6.042384  46.50494 6.496497  39.04324 8.013515  7.461704       10.31605 
1 1 1 15 23 2  o 81.47176 2.631391  67.01553       3.005036  77.22619       6.010072  56.80487       6.010072  87.73814 3.425005  75.20538 3.995773  12.53277       5.262781 
1 1 1 15 23 3  o 90.94299 2.291705  83.07471       2.940411  76.48301       5.880823  89.66639       5.880823  87.31891 3.367440  94.56707 3.109340  -7.248161      4.583410 
1 1 1 15 23 4  o 67.79176 3.711041  46.61037       3.522031  39.06547       7.044063  54.15527       7.044063  62.22700 5.659973  73.35653 4.801251  -11.12953      7.422082 
1 1 1 15 23 5  o 41.77763 4.827177  18.57952       2.665757  25.33278       5.331515  11.82627       5.331515  50.13137 5.317544  33.42390 8.057931  16.70747       9.654353 
1 1 1 15 23 6  o 213.0455 1.549755  454.5359       4.669115  459.0273       9.338230  450.0446       9.338230  214.0996 2.180815  211.9914 2.202502  2.108185       3.099511 
1 1 1 15 23 7  o 95.48234 2.316118  91.96056       3.101973  78.48637       6.203945  105.4347       6.203945  88.42648 3.507968  102.5382 3.025188  -14.11171      4.632235 
1 1 1 15 23 8  f 81.16006 2.700943  66.36929       3.085816  59.06673       6.171633  73.67184       6.171633  76.66120 4.025265  85.65893 3.602446  -8.997726      5.401886 
1 1 1 15 23 9  o 34.75610 5.954569  12.86026       2.908099  14.57281       5.816198  11.14771       5.816198  37.08039 8.067657  32.43179 8.760163  4.648602       11.90914 
1 1 1 15 23 10 o 83.39784 2.831659  70.11750       3.328158  63.42887       6.656316  76.80613       6.656316  79.38777 4.192281  87.40791 3.807616  -8.020142      5.663317 
1 1 1 15 23 11 o 72.45594 3.388601  53.58981       3.408938  41.97356       6.817877  65.20604       6.817877  64.43987 5.290108  80.47202 4.236179  -16.03215      6.777201 
1 1 1 15 23 12 o 17.16500 5.658472  -6.220101      3.392782  -5.299203      6.785565  -7.140999      6.785565  17.64179 8.155248  16.68821 7.846346  0.9535809      11.31694 
1 1 1 15 23 13 o 153.7427 1.902521  237.1394       4.135963  232.5187       8.271927  241.7600       8.271927  152.2399 2.716740  155.2454 2.664146  -3.005463      3.805043 
1 1 1 15 23 14 o 104.2168 2.633521  109.4092       3.877466  103.7545       7.754931  115.0638       7.754931  101.5039 3.820018  106.9297 3.626182  -5.425850      5.267042 
1 1 1 15 23 15 o 126.9236 4.098287  163.9845       7.351028  171.0285       14.70206  156.9404       14.70206  129.6985 5.667783  124.1486 5.921152  5.549858       8.196573 
1 1 1 15 23 16 o 64.60808 7.251835  42.94293       9.370542  42.94293       9.370542  ?              ?         64.60808 7.251835  ?        ?         ?              ?        
1 1 1 15 23 17 o 76.16862 5.422284  60.31075       5.816198  66.46622       11.63240  54.15527       11.63240  80.20931 7.251276  72.12794 8.063725  8.081375       10.84457 
1 1 1 15 23 18 o 83.40472 5.660973  73.25179       6.543223  57.09568       13.08645  89.40790       13.08645  73.71936 8.875855  93.09010 7.028915  -19.37074      11.32195 
1 1 1 15 23 19 o 37.52742 13.82833  14.28200       13.66807  14.28200       13.66807  ?              ?         37.52742 13.82833  ?        ?         ?              ?        
1 1 1 15 23 20 o 58.10776 12.53507  39.13009       14.15275  39.13009       14.15275  ?              ?         58.10776 12.53507  ?        ?         ?              ?        
1 1 1 15 23 21 f 30.66624 13.61682  -0.4846832     16.77004  -0.4846832     16.77004  ?              ?         30.66624 13.61682  ?        ?         ?              ?        
1 1 1 15 23 22 o 106.5879 6.714794  118.3919       14.31431  118.3919       14.31431  ?              ?         106.5879 6.714794  ?        ?         ?              ?        
1 1 1 15 23 23 o 26.33122 12.03845  -5.137642      14.31431  -5.137642      14.31431  ?              ?         26.33122 12.03845  ?        ?         ?              ?        
1 1 1 15 23 24 o 33.06811 14.57532  4.394461       18.74108  4.394461       18.74108  ?              ?         33.06811 14.57532  ?        ?         ?              ?        
1 1 1 15 23 25 o 48.90164 16.03686  33.28158       18.09484  33.28158       18.09484  ?              ?         48.90164 16.03686  ?        ?         ?              ?        
1 1 1 15 24 0  o 37.83804 12.38031  18.51490       8.271927  18.51490       8.271927  18.51490       8.271927  37.83804 12.38031  37.83804 12.38031  0.000000       0.000000 
1 1 1 15 24 1  o 13.87955 4.736908  -9.855226      2.843475  -14.50818      5.686950  -5.202266      5.686950  11.97886 5.965046  15.78024 7.360124  -3.801386      9.473817 
1 1 1 15 24 2  o 131.9110 2.055764  174.6475       3.828998  163.3705       7.657995  185.9245       7.657995  127.6366 2.999923  136.1855 2.811605  -8.548920      4.111527 
1 1 1 15 24 3  o 59.84258 3.811638  36.33509       3.198909  30.98741       6.397818  41.68275       6.397818  55.37446 5.776867  64.31070 4.974148  -8.936237      7.623276 
1 1 1 15 24 4  o 163.1044 1.765451  266.6081       4.071339  260.0487       8.142678  273.1675       8.142678  161.0936 2.527313  165.1152 2.465757  -4.021591      3.530902 
1 1 1 15 24 5  o 89.47719 2.555240  80.71590       3.215065  70.86069       6.430130  90.57113       6.430130  83.97008 3.828823  94.98431 3.384839  -11.01423      5.110481 
1 1 1 15 24 6  o 72.10056 3.331249  52.76585       3.360470  61.55477       6.720941  43.97693       6.720941  78.19547 4.297525  66.00566 5.091185  12.18980       6.662499 
1 1 1 15 24 7  o 206.6078 1.482391  427.6844       4.329836  440.7709       8.659673  414.5980       8.659673  209.7748 2.064040  203.4409 2.128302  6.333954       2.964782 
1 1 1 15 24 8  o 80.95787 2.967366  66.04617       3.392782  69.98826       6.785565  62.10407       6.785565  83.39252 4.068449  78.52321 4.320738  4.869316       5.934733 
1 1 1 15 24 9  o 50.86467 4.876008  26.36677       3.505875  25.46202       7.011751  27.27151       7.011751  49.97531 7.015215  51.75403 6.774111  -1.778725      9.752016 
1 1 1 15 24 10 o 138.9434 1.957303  193.7117       3.845154  198.4293       7.690307  188.9941       7.690307  140.6411 2.734019  137.2458 2.801656  3.395325       3.914605 
1 1 1 15 24 11 o 106.3511 2.553473  114.9507       3.780529  91.79900       7.561058  138.1024       7.561058  95.46655 3.960056  117.2357 3.224726  -21.76912      5.106946 
1 1 1 15 24 12 o 52.52254 4.896490  28.48322       3.586656  33.79858       7.173312  23.16786       7.173312  57.58262 6.228713  47.46247 7.556825  10.12014       9.792980 
1 1 1 15 24 13 o 24.90138 7.021846  3.279690       3.812841  6.365506       7.625682  0.1938733      7.625682  27.51512 10.29191  22.28764 9.555198  5.227480       14.04369 
1 1 1 15 24 14 o 62.40362 6.342975  39.80865       7.916492  39.80865       7.916492  ?              ?         62.40362 6.342975  ?        ?         ?              ?        
1 1 1 15 24 15 o 48.33310 9.026192  25.23584       8.401175  25.23584       8.401175  ?              ?         48.33310 9.026192  ?        ?         ?              ?        
1 1 1 15 24 16 o 29.05655 10.86545  7.399497       8.498112  7.399497       8.498112  ?              ?         29.05655 10.86545  ?        ?         ?              ?        
1 1 1 15 24 17 o 24.17820 10.54637  -0.4523710     9.596727  -0.4523710     9.596727  ?              ?         24.17820 10.54637  ?        ?         ?              ?        
1 1 1 15 24 18 o 44.95093 9.430435  22.26311       8.207302  22.26311       8.207302  ?              ?         44.95093 9.430435  ?        ?         ?              ?        
1 1 1 15 24 19 o 84.09100 8.799393  75.35209       14.79899  75.35209       14.79899  ?              ?         84.09100 8.799393  ?        ?         ?              ?        
1 1 1 15 24 20 f 92.13479 6.838766  88.40622       12.60176  88.40622       12.60176  ?              ?         92.13479 6.838766  ?        ?         ?              ?        
1 1 1 15 24 21 o 72.95314 10.25354  58.71129       14.96055  58.71129       14.96055  ?              ?         72.95314 10.25354  ?        ?         ?              ?        
1 1 1 15 24 22 o 45.63317 14.54122  26.07595       14.92824  26.07595       14.92824  ?              ?         45.63317 14.54122  ?        ?         ?              ?        
1 1 1 15 24 23 o 24.46208 11.68841  -14.15275      15.96223  -14.15275      15.96223  ?              ?         24.46208 11.68841  ?        ?         ?              ?        
1 1 1 15 24 24 o 34.46535 14.57304  10.50147       17.31935  10.50147       17.31935  ?              ?         34.46535 14.57304  ?        ?         ?              ?        
1 1 1 15 24 25 o 36.01009 14.80288  15.08980       17.12547  15.08980       17.12547  ?              ?         36.01009 14.80288  ?        ?         ?              ?        
1 1 1 15 25 0  o 82.73341 5.738432  69.85901       9.402855  69.85901       9.402855  69.85901       9.402855  82.73341 5.738432  82.73341 5.738432  0.000000       0.000000 
1 1 1 15 25 1  o 116.7030 2.278082  137.0199       3.748217  149.3793       7.496434  124.6605       7.496434  121.9982 3.072354  111.4077 3.364414  10.59050       4.556165 
1 1 1 15 25 2  o 81.25768 3.248486  66.57932       3.732061  64.85061       7.464121  68.30801       7.464121  80.19395 4.653793  82.32139 4.533525  -2.127434      6.496972 
1 1 1 15 25 3  o 33.99601 6.667375  12.24633       3.408938  15.92992       6.817877  8.562737       6.817877  38.56901 8.995205  29.42301 9.843873  9.146002       13.33475 
1 1 1 15 25 4  o 116.3226 2.023388  135.7598       3.328158  133.2879       6.656316  138.2316       6.656316  115.2601 2.887520  117.3851 2.835247  -2.125015      4.046776 
1 1 1 15 25 5  f 103.3652 2.533908  107.7935       3.683592  94.80403       7.367185  120.7830       7.367185  97.08189 3.794315  109.6485 3.359455  -12.56662      5.067816 
1 1 1 15 25 6  o 155.7460 1.822264  243.5371       4.006714  227.0256       8.013429  260.0487       8.013429  150.4452 2.663239  161.0468 2.487919  -10.60159      3.644528 
1 1 1 15 25 7  o 68.42019 3.799815  47.49895       3.667436  43.65380       7.334872  51.34410       7.334872  65.61024 5.589732  71.23014 5.148714  -5.619904      7.599629 
1 1 1 15 25 8  o 59.88898 4.511070  37.57911       3.651280  25.13890       7.302560  50.01931       7.302560  49.50292 7.375888  70.27503 5.195701  -20.77211      9.022141 
1 1 1 15 25 9  o 97.34088 3.041322  95.90266       4.168275  85.62737       8.336551  106.1779       8.336551  92.06289 4.527639  102.6189 4.061900  -10.55598      6.082644 
1 1 1 15 25 10 o 63.98874 3.827364  41.61813       3.457407  38.80697       6.914814  44.42929       6.914814  61.79214 5.595222  66.18534 5.223825  -4.393204      7.654728 
1 1 1 15 25 11 o 102.3058 2.579351  106.0002       3.699748  90.11876       7.399497  121.8817       7.399497  94.54400 3.913256  110.0675 3.361344  -15.52352      5.158702 
1 1 1 15 25 12 o 43.65473 5.666725  20.50210       3.360470  14.50818       6.720941  26.49602       6.720941  36.48924 9.204475  50.82022 6.612467  -14.33098      11.33345 
1 1 1 15 25 13 o 73.62091 3.770743  55.17311       3.925934  55.22157       7.851868  55.12463       7.851868  73.65383 5.330251  73.58800 5.335019  0.6583405E-01  7.541485 
1 1 1 15 25 14 o 35.70693 11.93179  13.57113       10.01679  13.57113       10.01679  ?              ?         35.70693 11.93179  ?        ?         ?              ?        
1 1 1 15 25 15 o 86.40977 5.908279  76.48301       10.21066  76.48301       10.21066  ?              ?         86.40977 5.908279  ?        ?         ?              ?        
1 1 1 15 25 16 o 87.80921 5.317341  78.74486       9.338230  78.74486       9.338230  ?              ?         87.80921 5.317341  ?        ?         ?              ?        
1 1 1 15 25 17 o 93.93337 5.211461  90.24801       9.790600  90.24801       9.790600  ?              ?         93.93337 5.211461  ?        ?         ?              ?        
1 1 1 15 25 18 o 29.42204 11.15982  7.819556       9.047421  7.819556       9.047421  ?              ?         29.42204 11.15982  ?        ?         ?              ?        
1 1 1 15 25 19 o 76.43700 9.786201  63.71968       14.96055  63.71968       14.96055  ?              ?         76.43700 9.786201  ?        ?         ?              ?        
1 1 1 15 25 20 o 61.85379 13.21217  46.10952       15.86530  46.10952       15.86530  ?              ?         61.85379 13.21217  ?        ?         ?              ?        
1 1 1 15 25 21 o 53.56948 16.02136  38.51616       18.48259  38.51616       18.48259  ?              ?         53.56948 16.02136  ?        ?         ?              ?        
1 1 1 15 25 22 o 125.9818 6.655739  167.2480       16.77004  167.2480       16.77004  ?              ?         125.9818 6.655739  ?        ?         ?              ?        
1 1 1 15 25 23 o 27.97359 12.90790  -4.362149      16.89929  -4.362149      16.89929  ?              ?         27.97359 12.90790  ?        ?         ?              ?        
1 1 1 15 26 0  o 274.8707 3.280811  757.8184       18.03021  757.8184       18.03021  757.8184       18.03021  274.8707 3.280811  274.8707 3.280811  0.000000       0.000000 
1 1 1 15 26 1  o 124.0149 2.116731  154.8078       3.699748  140.1381       7.399497  169.4776       7.399497  118.1003 3.132716  129.9294 2.847507  -11.82902      4.233463 
1 1 1 15 26 2  o 159.6246 1.919544  255.8481       4.329836  244.1834       8.659673  267.5128       8.659673  155.9708 2.776056  163.2784 2.651812  -7.307602      3.839088 
1 1 1 15 26 3  o 77.84337 2.927564  61.60323       3.182753  50.53630       6.365506  72.67017       6.365506  70.73491 4.499551  84.95183 3.746539  -14.21692      5.855127 
1 1 1 15 26 4  o 37.01997 6.302184  14.49203       3.602812  6.139321       7.205624  22.84473       7.205624  26.93566 10.01844  47.10428 7.648586  -20.16862      12.60437 
1 1 1 15 26 5  o 37.54241 6.764414  15.31599       3.618968  13.34494       7.237936  17.28703       7.237936  35.12469 9.886811  39.96013 9.234725  -4.835442      13.52883 
1 1 1 15 26 6  o 130.6730 2.167166  171.9979       3.990559  155.2925       7.981117  188.7033       7.981117  124.2809 3.210918  137.0651 2.911434  -12.78414      4.334332 
1 1 1 15 26 7  o 95.64069 2.854977  92.26752       3.861310  91.12045       7.722619  93.41461       7.722619  95.04100 4.062783  96.24036 4.012152  -1.199364      5.709953 
1 1 1 15 26 8  o 126.3133 2.450476  160.9794       4.362149  145.5988       8.724298  176.3600       8.724298  120.2250 3.628321  132.4016 3.294636  -12.17655      4.900953 
1 1 1 15 26 9  o 104.8014 2.736624  110.8470       4.055182  108.3105       8.110365  113.3836       8.110365  103.5913 3.914598  106.0116 3.825226  -2.420296      5.473248 
1 1 1 15 26 10 o 43.51221 6.194934  20.46979       3.732061  25.84977       7.464121  15.08980       7.464121  49.97046 7.468534  37.05396 9.885839  12.91649       12.38987 
1 1 1 15 26 11 o 113.6638 2.446052  130.2990       3.925934  138.5225       7.851868  122.0755       7.851868  117.2813 3.347452  110.0464 3.567527  7.234901       4.892105 
1 1 1 15 26 12 o 50.50259 5.922639  27.17457       4.103651  23.58792       8.207302  30.76123       8.207302  46.57945 9.135666  54.42572 7.539911  -7.846275      11.84528 
1 1 1 15 26 13 o 39.79917 6.380632  17.36782       3.732061  25.52665       7.464121  9.208981       7.464121  49.53543 7.534124  30.06291 10.29985  19.47252       12.76126 
1 1 1 15 26 14 f 99.35715 5.758038  104.1261       8.045742  116.1624       16.09148  92.08981       16.09148  105.4142 7.632500  93.30006 8.623511  12.11417       11.51608 
1 1 1 15 26 15 o 44.07048 11.50035  22.36005       10.24297  22.36005       10.24297  ?              ?         44.07048 11.50035  ?        ?         ?              ?        
1 1 1 15 26 16 o 71.41769 7.261661  53.34747       10.37222  53.34747       10.37222  ?              ?         71.41769 7.261661  ?        ?         ?              ?        
1 1 1 15 26 17 o 103.8062 5.191318  113.6744       7.561058  129.3135       15.12212  98.03526       15.12212  111.3391 6.791020  96.27339 7.853736  15.06568       10.38264 
1 1 1 15 26 18 o 35.53057 12.78957  13.86194       11.63240  13.86194       11.63240  ?              ?         35.53057 12.78957  ?        ?         ?              ?        
1 1 1 15 26 19 o 105.9156 4.957471  115.0961       10.50147  115.0961       10.50147  ?              ?         105.9156 4.957471  ?        ?         ?              ?        
1 1 1 15 26 20 o 42.87076 14.13415  23.36173       14.05581  23.36173       14.05581  ?              ?         42.87076 14.13415  ?        ?         ?              ?        
1 1 1 15 26 21 o 30.51877 13.11157  5.590013       14.41125  5.590013       14.41125  ?              ?         30.51877 13.11157  ?        ?         ?              ?        
1 1 1 15 26 22 o 40.87467 15.25590  22.65086       16.73773  22.65086       16.73773  ?              ?         40.87467 15.25590  ?        ?         ?              ?        
1 1 1 15 27 0  o 205.4310 3.407422  423.7747       13.99119  423.7747       13.99119  423.7747       13.99119  205.4310 3.407422  205.4310 3.407422  0.000000       0.000000 
1 1 1 15 27 1  o 32.11371 6.034054  8.562737       3.715904  22.23080       7.431809  -5.105330      7.431809  45.55786 8.473054  18.66957 8.593405  26.88829       12.06811 
1 1 1 15 27 2  o 18.36799 6.013200  -6.026229      3.732061  -9.047421      7.464121  -3.005036      7.464121  16.84579 8.035728  19.89019 8.947702  -3.044399      12.02640 
1 1 1 15 27 3  o 74.28574 3.996362  56.90181       4.119807  69.27738       8.239614  44.52623       8.239614  82.61546 4.986727  65.95603 6.246294  16.65942       7.992723 
1 1 1 15 27 4  o 72.65198 3.161150  53.44440       3.247378  52.31347       6.494755  54.57533       6.494755  71.87366 4.518175  73.43029 4.422395  -1.556633      6.322300 
1 1 1 15 27 5  o 48.15102 5.968134  24.71884       3.942090  28.43475       7.884180  21.00294       7.884180  52.39657 7.523566  43.90547 9.266630  8.491100       11.93627 
1 1 1 15 27 6  f 116.6758 2.500272  137.3269       4.119807  129.0227       8.239614  145.6311       8.239614  113.1171 3.642073  120.2345 3.426478  -7.117363      5.000545 
1 1 1 15 27 7  o 91.25882 3.535235  85.04574       4.523710  72.47630       9.047421  97.61520       9.047421  84.37212 5.361618  98.14553 4.609186  -13.77341      7.070469 
1 1 1 15 27 8  f 24.59032 7.140783  2.342636       4.071339  -0.9370542     8.142678  5.622325       8.142678  22.09367 9.675143  27.08697 10.50499  -4.993299      14.28157 
1 1 1 15 27 9  o 28.36937 10.99560  6.365506       8.918171  6.365506       8.918171  ?              ?         28.36937 10.99560  ?        ?         ?              ?        
1 1 1 15 27 10 o 89.76807 3.474744  81.97608       4.410617  83.52708       8.821234  80.42509       8.821234  90.63195 4.866515  88.90419 4.961091  1.727760       6.949488 
1 1 1 15 27 11 o 41.73331 11.02261  19.71045       9.338230  19.71045       9.338230  ?              ?         41.73331 11.02261  ?        ?         ?              ?        
1 1 1 15 27 12 o 24.35848 10.52982  0.5169954      9.402855  0.5169954      9.402855  ?              ?         24.35848 10.52982  ?        ?         ?              ?        
1 1 1 15 27 13 o 124.5328 4.697005  160.9471       8.271927  159.5577       16.54385  162.3365       16.54385  123.9749 6.672257  125.0907 6.612745  -1.115715      9.394010 
1 1 1 15 27 14 o 99.58314 4.543377  102.8013       6.397818  101.1049       12.79564  104.4977       12.79564  98.73139 6.480024  100.4349 6.370116  -1.703491      9.086754 
1 1 1 15 27 15 o 29.80350 11.80607  7.270248       10.43684  7.270248       10.43684  ?              ?         29.80350 11.80607  ?        ?         ?              ?        
1 1 1 15 27 16 o 28.10944 11.94409  3.392782       11.72933  3.392782       11.72933  ?              ?         28.10944 11.94409  ?        ?         ?              ?        
1 1 1 15 27 17 o 55.25651 11.03323  35.25262       11.76165  35.25262       11.76165  ?              ?         55.25651 11.03323  ?        ?         ?              ?        
1 1 1 15 27 18 o 105.7115 5.303271  115.4838       11.21234  115.4838       11.21234  ?              ?         105.7115 5.303271  ?        ?         ?              ?        
1 1 1 15 27 19 f 73.38351 7.463422  57.70961       10.95384  57.70961       10.95384  ?              ?         73.38351 7.463422  ?        ?         ?              ?        
1 1 1 15 27 20 o 31.31911 13.80310  4.459085       16.80235  4.459085       16.80235  ?              ?         31.31911 13.80310  ?        ?         ?              ?        
1 1 1 15 28 0  o 135.4532 3.547841  184.6320       9.596727  184.6320       9.596727  184.6320       9.596727  135.4532 3.547841  135.4532 3.547841  0.000000       0.000000 
1 1 1 15 28 1  o 18.36465 5.947237  -4.862989      3.538188  -8.271927      7.076375  -1.454050      7.076375  16.50142 7.856220  20.22789 8.930752  -3.726469      11.89447 
1 1 1 15 28 2  o 99.10400 3.174109  99.65088       4.442930  93.89929       8.885859  105.4025       8.885859  96.20221 4.618324  102.0058 4.355567  -5.803574      6.348218 
1 1 1 15 28 3  o 56.98319 4.995268  33.60471       4.022871  32.24759       8.045741  34.96181       8.045741  55.79239 7.210429  58.17399 6.915239  -2.381599      9.990537 
1 1 1 15 28 4  o 55.66269 5.668902  33.15233       4.249056  25.52665       8.498112  40.77802       8.498112  48.46511 9.102451  62.86027 6.759525  -14.39516      11.33780 
1 1 1 15 28 5  o 50.04124 5.848612  26.96454       3.958246  20.71213       7.916492  33.21696       7.916492  43.42158 9.382054  56.66091 6.985850  -13.23933      11.69722 
1 1 1 15 28 6  o 84.64691 3.511873  72.97714       4.200588  76.32145       8.401175  69.63282       8.401175  86.62236 4.849311  82.67146 5.081061  3.950897       7.023746 
1 1 1 15 28 7  o 86.12038 3.634816  76.01449       4.394461  65.62611       8.788922  86.40285       8.788922  80.08907 5.486967  92.15169 4.768725  -12.06261      7.269632 
1 1 1 15 28 8  o 97.60384 3.464566  97.13052       4.782208  96.77508       9.564416  97.48595       9.564416  97.42176 4.908768  97.78592 4.890487  -0.3641586     6.929132 
1 1 1 15 28 9  o 103.5945 3.093661  109.1830       4.523710  101.5250       9.047421  116.8410       9.047421  99.89832 4.528315  107.2906 4.216315  -7.392288      6.187322 
1 1 1 15 28 10 o 53.75259 8.746420  30.79354       9.402855  30.79354       9.402855  ?              ?         53.75259 8.746420  ?        ?         ?              ?        
1 1 1 15 28 11 o 73.78851 4.231617  56.44944       4.378305  48.24214       8.756610  64.65674       8.756610  68.22714 6.417248  79.34988 5.517721  -11.12273      8.463234 
1 1 1 15 28 12 o 50.08820 9.315071  27.78850       8.982796  27.78850       8.982796  ?              ?         50.08820 9.315071  ?        ?         ?              ?        
1 1 1 15 28 13 o 39.89609 13.57056  18.77340       12.95720  18.77340       12.95720  ?              ?         39.89609 13.57056  ?        ?         ?              ?        
1 1 1 15 28 14 o 113.2492 5.663592  132.4155       12.82795  132.4155       12.82795  ?              ?         113.2492 5.663592  ?        ?         ?              ?        
1 1 1 15 28 15 o 31.33517 12.34047  8.982796       11.34159  8.982796       11.34159  ?              ?         31.33517 12.34047  ?        ?         ?              ?        
1 1 1 15 28 16 o 35.13738 13.11743  13.76500       12.37558  13.76500       12.37558  ?              ?         35.13738 13.11743  ?        ?         ?              ?        
1 1 1 15 28 17 o 57.72217 12.18947  40.61646       13.63575  40.61646       13.63575  ?              ?         57.72217 12.18947  ?        ?         ?              ?        
1 1 1 15 28 18 o 58.06526 10.83692  39.77633       12.11708  39.77633       12.11708  ?              ?         58.06526 10.83692  ?        ?         ?              ?        
1 1 1 15 28 19 o 21.79255 10.27894  -8.174990      11.82627  -8.174990      11.82627  ?              ?         21.79255 10.27894  ?        ?         ?              ?        
1 1 1 15 29 0  o 38.61699 16.20618  22.71549       12.50483  22.71549       12.50483  22.71549       12.50483  38.61699 16.20618  38.61699 16.20618  0.000000       0.000000 
1 1 1 15 29 1  o 80.04454 3.634332  65.59380       4.103651  60.32690       8.207302  70.86069       8.207302  76.75456 5.346459  83.33451 4.924312  -6.579948      7.268664 
1 1 1 15 29 2  o 33.67810 6.187218  12.11708       3.392782  3.328158       6.785565  20.90600       6.785565  23.40187 9.427060  43.95432 8.016059  -20.55245      12.37444 
1 1 1 15 29 3  o 72.28972 4.529316  54.25220       4.604490  47.85439       9.208981  60.65002       9.208981  67.86459 6.784820  76.71484 6.002086  -8.850250      9.058633 
1 1 1 15 29 4  o 76.52843 4.061115  60.61771       4.345993  70.76376       8.691985  50.47168       8.691985  83.15736 5.226228  69.89949 6.217489  13.25787       8.122231 
1 1 1 15 29 5  o 61.43710 5.414580  39.66324       4.701427  38.09610       9.402855  41.23038       9.402855  60.16170 7.814651  62.71251 7.496794  -2.550804      10.82916 
1 1 1 15 29 6  o 33.26669 10.65923  12.18170       8.013429  12.18170       8.013429  ?              ?         33.26669 10.65923  ?        ?         ?              ?        
1 1 1 15 29 7  o 20.17935 9.355678  -6.171633      9.015107  -6.171633      9.015107  ?              ?         20.17935 9.355678  ?        ?         ?              ?        
1 1 1 15 29 8  o 57.75346 5.279994  35.34956       4.249056  41.97356       8.498112  28.72556       8.498112  63.48818 6.692673  52.01873 8.168320  11.46945       10.55999 
1 1 1 15 29 9  o 99.92419 3.387480  102.1227       4.782208  96.96896       9.564416  107.2766       9.564416  97.34534 4.912621  102.5031 4.665430  -5.157707      6.774960 
1 1 1 15 29 10 o 42.18916 10.23747  20.35670       8.562737  20.35670       8.562737  ?              ?         42.18916 10.23747  ?        ?         ?              ?        
1 1 1 15 29 11 f 19.68334 9.380833  -10.56609      10.11372  -10.56609      10.11372  ?              ?         19.68334 9.380833  ?        ?         ?              ?        
1 1 1 15 29 12 o 30.65384 12.65444  6.720941       12.56945  6.720941       12.56945  ?              ?         30.65384 12.65444  ?        ?         ?              ?        
1 1 1 15 29 13 o 110.1869 5.146524  125.2098       11.34159  125.2098       11.34159  ?              ?         110.1869 5.146524  ?        ?         ?              ?        
1 1 1 15 29 14 f 78.84804 8.482936  67.59715       13.37726  67.59715       13.37726  ?              ?         78.84804 8.482936  ?        ?         ?              ?        
1 1 1 15 29 15 o 26.59124 12.12848  -3.005036      14.41125  -3.005036      14.41125  ?              ?         26.59124 12.12848  ?        ?         ?              ?        
1 1 1 15 29 16 o 29.08484 12.86335  2.455728       14.76668  2.455728       14.76668  ?              ?         29.08484 12.86335  ?        ?         ?              ?        
1 1 1 15 29 17 o 35.48454 13.57223  15.92992       13.47419  15.92992       13.47419  ?              ?         35.48454 13.57223  ?        ?         ?              ?        
1 1 1 15 29 18 o 75.84482 9.244865  64.94755       14.02350  64.94755       14.02350  ?              ?         75.84482 9.244865  ?        ?         ?              ?        
1 1 1 15 30 0  o 46.07291 15.53380  29.33949       12.76332  29.33949       12.76332  29.33949       12.76332  46.07291 15.53380  46.07291 15.53380  0.000000       0.000000 
1 1 1 15 30 1  o 58.53629 7.893644  36.31893       9.241293  36.31893       9.241293  ?              ?         58.53629 7.893644  ?        ?         ?              ?        
1 1 1 15 30 2  o 109.1268 3.133955  121.4454       4.830676  128.2472       9.661352  114.6437       9.661352  112.2433 4.303756  106.0104 4.556794  6.232857       6.267910 
1 1 1 15 30 3  o 41.59278 10.73063  19.93664       8.982796  19.93664       8.982796  ?              ?         41.59278 10.73063  ?        ?         ?              ?        
1 1 1 15 30 4  o 43.83514 9.986583  21.81075       8.562737  21.81075       8.562737  ?              ?         43.83514 9.986583  ?        ?         ?              ?        
1 1 1 15 30 5  o 20.26009 9.474012  -7.140999      9.499791  -7.140999      9.499791  ?              ?         20.26009 9.474012  ?        ?         ?              ?        
1 1 1 15 30 6  o 68.45046 7.057185  49.21151       9.661352  49.21151       9.661352  ?              ?         68.45046 7.057185  ?        ?         ?              ?        
1 1 1 15 30 7  o 76.53055 4.634699  61.18318       5.008393  64.94755       10.01679  57.41880       10.01679  78.98994 6.340546  74.07115 6.761598  4.918785       9.269398 
1 1 1 15 30 8  o 26.60568 10.93293  4.426773       9.338230  4.426773       9.338230  ?              ?         26.60568 10.93293  ?        ?         ?              ?        
1 1 1 15 30 9  o 45.99210 10.00938  24.29879       8.950483  24.29879       8.950483  ?              ?         45.99210 10.00938  ?        ?         ?              ?        
1 1 1 15 30 10 o 29.47036 11.36373  8.239614       9.499791  8.239614       9.499791  ?              ?         29.47036 11.36373  ?        ?         ?              ?        
1 1 1 15 30 11 o 37.55582 11.94792  16.93160       10.08141  16.93160       10.08141  ?              ?         37.55582 11.94792  ?        ?         ?              ?        
1 1 1 15 30 12 o 52.69604 12.31882  34.31557       12.76332  34.31557       12.76332  ?              ?         52.69604 12.31882  ?        ?         ?              ?        
1 1 1 15 30 13 o 49.55552 12.79371  30.98741       12.76332  30.98741       12.76332  ?              ?         49.55552 12.79371  ?        ?         ?              ?        
1 1 1 15 30 14 o 55.28841 11.37704  37.48217       12.14939  37.48217       12.14939  ?              ?         55.28841 11.37704  ?        ?         ?              ?        
1 1 1 15 30 15 o 26.95178 11.75581  3.198909       11.92321  3.198909       11.92321  ?              ?         26.95178 11.75581  ?        ?         ?              ?        
1 1 1 15 31 0  o 14.56266 10.54415  -21.16450      14.66974  -21.16450      14.66974  -21.16450      14.66974  14.56266 10.54415  14.56266 10.54415  0.000000       0.000000 
1 1 1 15 31 1  o 49.69097 10.80358  28.82249       10.43684  28.82249       10.43684  ?              ?         49.69097 10.80358  ?        ?         ?              ?        
1 1 1 15 31 2  f 40.20948 11.95216  19.45195       10.30760  19.45195       10.30760  ?              ?         40.20948 11.95216  ?        ?         ?              ?        
1 1 1 15 31 3  o 82.24283 3.912942  70.32753       4.523710  78.90643       9.047421  61.74864       9.047421  87.45841 5.172413  77.02724 5.872870  10.43118       7.825884 
1 1 1 15 31 4  o 41.94096 10.55513  20.61519       8.853546  20.61519       8.853546  ?              ?         41.94096 10.55513  ?        ?         ?              ?        
1 1 1 15 31 5  o 39.72895 10.55428  18.51490       8.530425  18.51490       8.530425  ?              ?         39.72895 10.55428  ?        ?         ?              ?        
1 1 1 15 31 6  o 49.43722 10.63194  28.56400       10.21066  28.56400       10.21066  ?              ?         49.43722 10.63194  ?        ?         ?              ?        
1 1 1 15 31 7  o 27.11486 11.41015  4.200588       10.53378  4.200588       10.53378  ?              ?         27.11486 11.41015  ?        ?         ?              ?        
1 1 1 15 31 8  o 43.72711 11.06862  23.00630       9.693664  23.00630       9.693664  ?              ?         43.72711 11.06862  ?        ?         ?              ?        
1 1 1 15 31 9  o 73.11388 7.026904  56.99874       10.27528  56.99874       10.27528  ?              ?         73.11388 7.026904  ?        ?         ?              ?        
1 1 1 15 31 10 o 40.47961 11.63305  20.22745       9.919850  20.22745       9.919850  ?              ?         40.47961 11.63305  ?        ?         ?              ?        
1 1 1 15 31 11 o 37.09921 14.25793  17.99790       14.92824  17.99790       14.92824  ?              ?         37.09921 14.25793  ?        ?         ?              ?        
1 1 1 15 31 12 o 82.36216 8.866403  76.45070       14.60512  76.45070       14.60512  ?              ?         82.36216 8.866403  ?        ?         ?              ?        
1 1 1 15 32 0  o 18.31249 12.73637  -8.271927      15.76836  -8.271927      15.76836  -8.271927      15.76836  18.31249 12.73637  18.31249 12.73637  0.000000       0.000000 
1 1 1 15 32 1  o 86.47367 6.408360  78.90643       11.08309  78.90643       11.08309  ?              ?         86.47367 6.408360  ?        ?         ?              ?        
1 1 1 15 32 2  o 52.50986 9.686307  31.69828       9.790600  31.69828       9.790600  ?              ?         52.50986 9.686307  ?        ?         ?              ?        
1 1 1 15 32 3  o 28.88500 11.31691  7.916492       9.499791  7.916492       9.499791  ?              ?         28.88500 11.31691  ?        ?         ?              ?        
1 1 1 15 32 4  o 29.21807 10.94342  8.918171       8.627361  8.918171       8.627361  ?              ?         29.21807 10.94342  ?        ?         ?              ?        
1 1 1 15 32 5  o 19.97793 9.454724  -8.530425      10.11372  -8.530425      10.11372  ?              ?         19.97793 9.454724  ?        ?         ?              ?        
1 1 1 15 32 6  o 38.06719 11.90180  18.41796       10.04910  18.41796       10.04910  ?              ?         38.06719 11.90180  ?        ?         ?              ?        
1 1 1 15 32 7  o 31.82734 11.92346  11.79396       10.24297  11.79396       10.24297  ?              ?         31.82734 11.92346  ?        ?         ?              ?        
1 1 1 15 32 8  o 75.92818 8.341032  64.04280       12.66639  64.04280       12.66639  ?              ?         75.92818 8.341032  ?        ?         ?              ?        
1 1 1 16 0  0  f 187.9990 3.793272  353.9157       14.24969  353.9157       14.24969  353.9157       14.24969  187.9990 3.793272  187.9990 3.793272  0.000000       0.000000 
1 1 1 16 0  1  o 469.8084 4.815556  2208.863       45.23710  2208.863       45.23710  2208.863       45.23710  469.8084 4.815556  469.8084 4.815556  0.000000       0.000000 
1 1 1 16 0  2  o 213.5275 2.671838  456.2161       11.40621  456.2161       11.40621  456.2161       11.40621  213.5275 2.671838  213.5275 2.671838  0.000000       0.000000 
1 1 1 16 0  3  o 45.74659 5.425700  21.81075       4.846832  21.81075       4.846832  21.81075       4.846832  45.74659 5.425700  45.74659 5.425700  0.000000       0.000000 
1 1 1 16 0  4  o 413.3196 4.915003  1709.898       40.61646  1709.898       40.61646  1709.898       40.61646  413.3196 4.915003  413.3196 4.915003  0.000000       0.000000 
1 1 1 16 0  5  o 371.4418 4.289956  1380.798       31.85984  1380.798       31.85984  1380.798       31.85984  371.4418 4.289956  371.4418 4.289956  0.000000       0.000000 
1 1 1 16 0  6  o 80.86356 3.834512  65.85229       6.171633  65.85229       6.171633  65.85229       6.171633  80.86356 3.834512  80.86356 3.834512  0.000000       0.000000 
1 1 1 16 0  7  o 145.4749 2.600606  211.8712       7.561058  211.8712       7.561058  211.8712       7.561058  145.4749 2.600606  145.4749 2.600606  0.000000       0.000000 
1 1 1 16 0  8  o 245.3794 3.273620  602.6228       16.05917  602.6228       16.05917  602.6228       16.05917  245.3794 3.273620  245.3794 3.273620  0.000000       0.000000 
1 1 1 16 0  9  o 279.0964 3.468645  779.5967       19.35502  779.5967       19.35502  779.5967       19.35502  279.0964 3.468645  279.0964 3.468645  0.000000       0.000000 
1 1 1 16 0  10 o 18.09805 9.831761  4.685271       4.943769  4.685271       4.943769  4.685271       4.943769  18.09805 9.831761  18.09805 9.831761  0.000000       0.000000 
1 1 1 16 0  11 o 257.8309 3.322304  665.3731       17.12547  665.3731       17.12547  665.3731       17.12547  257.8309 3.322304  257.8309 3.322304  0.000000       0.000000 
1 1 1 16 0  12 o 162.8279 2.760143  265.4449       8.982796  265.4449       8.982796  265.4449       8.982796  162.8279 2.760143  162.8279 2.760143  0.000000       0.000000 
1 1 1 16 0  13 o 136.7535 2.909184  187.3462       7.948804  187.3462       7.948804  187.3462       7.948804  136.7535 2.909184  136.7535 2.909184  0.000000       0.000000 
1 1 1 16 0  14 o 154.7088 3.114802  239.7566       9.629039  239.7566       9.629039  239.7566       9.629039  154.7088 3.114802  154.7088 3.114802  0.000000       0.000000 
1 1 1 16 0  15 o 304.2057 3.952817  926.7144       24.04029  926.7144       24.04029  926.7144       24.04029  304.2057 3.952817  304.2057 3.952817  0.000000       0.000000 
1 1 1 16 0  16 o 356.8761 4.410897  1275.622       31.47210  1275.622       31.47210  1275.622       31.47210  356.8761 4.410897  356.8761 4.410897  0.000000       0.000000 
1 1 1 16 0  17 f 12.14225 8.247849  -2.552665      5.783886  -2.552665      5.783886  -2.552665      5.783886  12.14225 8.247849  12.14225 8.247849  0.000000       0.000000 
1 1 1 16 0  18 o 35.60051 10.92658  15.86530       6.785565  15.86530       6.785565  15.86530       6.785565  35.60051 10.92658  35.60051 10.92658  0.000000       0.000000 
1 1 1 16 0  19 o 59.06144 5.419769  35.83424       6.300881  35.83424       6.300881  35.83424       6.300881  59.06144 5.419769  59.06144 5.419769  0.000000       0.000000 
1 1 1 16 0  20 o 43.63741 8.808559  21.26144       6.817877  21.26144       6.817877  21.26144       6.817877  43.63741 8.808559  43.63741 8.808559  0.000000       0.000000 
1 1 1 16 0  21 o 20.64768 11.68986  5.816198       7.334872  5.816198       7.334872  5.816198       7.334872  20.64768 11.68986  20.64768 11.68986  0.000000       0.000000 
1 1 1 16 0  22 f 153.3693 3.459104  235.8468       10.59841  235.8468       10.59841  235.8468       10.59841  153.3693 3.459104  153.3693 3.459104  0.000000       0.000000 
1 1 1 16 0  23 o 92.90495 4.897943  87.24298       9.047421  87.24298       9.047421  87.24298       9.047421  92.90495 4.897943  92.90495 4.897943  0.000000       0.000000 
1 1 1 16 0  24 o 218.4561 3.996602  478.5116       17.44860  478.5116       17.44860  478.5116       17.44860  218.4561 3.996602  218.4561 3.996602  0.000000       0.000000 
1 1 1 16 0  25 o 189.7943 3.688991  361.2183       13.99119  361.2183       13.99119  361.2183       13.99119  189.7943 3.688991  189.7943 3.688991  0.000000       0.000000 
1 1 1 16 0  26 o 19.18799 12.31187  1.389425       10.33991  1.389425       10.33991  1.389425       10.33991  19.18799 12.31187  19.18799 12.31187  0.000000       0.000000 
1 1 1 16 0  27 o 17.36909 11.60712  -2.423416      10.66303  -2.423416      10.66303  -2.423416      10.66303  17.36909 11.60712  17.36909 11.60712  0.000000       0.000000 
1 1 1 16 0  28 o 121.2392 5.920094  149.0239       14.28200  149.0239       14.28200  149.0239       14.28200  121.2392 5.920094  121.2392 5.920094  0.000000       0.000000 
1 1 1 16 0  29 o 28.49993 16.12973  11.98783       13.95888  11.98783       13.95888  11.98783       13.95888  28.49993 16.12973  28.49993 16.12973  0.000000       0.000000 
1 1 1 16 0  30 o 20.02423 13.87141  -9.952163      17.83634  -9.952163      17.83634  -9.952163      17.83634  20.02423 13.87141  20.02423 13.87141  0.000000       0.000000 
1 1 1 16 0  31 o 24.01705 15.55975  2.520353       17.12547  2.520353       17.12547  2.520353       17.12547  24.01705 15.55975  24.01705 15.55975  0.000000       0.000000 
1 1 1 16 0  32 o 19.48546 13.55477  -11.47084      17.93328  -11.47084      17.93328  -11.47084      17.93328  19.48546 13.55477  19.48546 13.55477  0.000000       0.000000 
1 1 1 16 0  33 o 83.53858 15.98558  82.81619       23.94335  82.81619       23.94335  82.81619       23.94335  83.53858 15.98558  83.53858 15.98558  0.000000       0.000000 
1 1 1 16 0  34 o 39.56322 22.57346  29.75955       27.59463  29.75955       27.59463  29.75955       27.59463  39.56322 22.57346  39.56322 22.57346  0.000000       0.000000 
1 1 1 16 1  0  o 231.1587 2.992495  534.7025       13.82963  534.7025       13.82963  534.7025       13.82963  231.1587 2.992495  231.1587 2.992495  0.000000       0.000000 
1 1 1 16 1  1  o 249.2023 1.500743  621.5900       5.283047  655.6148       10.56609  587.5653       10.56609  256.0291 2.063456  242.3756 2.179695  13.65347       3.001486 
1 1 1 16 1  2  o 240.9826 1.445984  580.8444       4.927613  573.2833       9.855226  588.4054       9.855226  239.4138 2.058199  242.5514 2.031574  -3.137604      2.891968 
1 1 1 16 1  3  o 204.5307 1.408781  418.6370       4.071339  398.4419       8.142678  438.8322       8.142678  199.5937 2.039813  209.4676 1.943660  -9.873871      2.817562 
1 1 1 16 1  4  o 549.3481 3.077816  3020.223       23.91104  3000.706       47.82208  3039.739       47.82208  547.5718 4.366741  551.1245 4.338592  -3.552673      6.155632 
1 1 1 16 1  5  o 51.33653 2.318591  26.39908       1.680235  28.24088       3.360470  24.55728       3.360470  53.13038 3.162475  49.54269 3.391490  3.587696       4.637181 
1 1 1 16 1  6  o 128.6804 1.242958  165.6162       2.261855  167.4096       4.523710  163.8229       4.523710  129.3772 1.748264  127.9835 1.767301  1.393639       2.485917 
1 1 1 16 1  7  o 510.3049 2.885665  2606.497       20.82522  2613.121       41.65044  2599.873       41.65044  510.9539 4.075753  509.6559 4.086134  1.298065       5.771331 
1 1 1 16 1  8  o 193.8907 1.361225  376.0496       3.732061  382.8351       7.464121  369.2640       7.464121  195.6405 1.907611  192.1409 1.942357  3.499680       2.722449 
1 1 1 16 1  9  o 228.4842 1.520613  522.3431       4.911457  505.0076       9.822913  539.6786       9.822913  224.6906 2.185875  232.2778 2.114475  -7.587173      3.041226 
1 1 1 16 1  10 o 216.6616 1.539686  469.5772       4.717583  466.0067       9.435166  473.1478       9.435166  215.8376 2.185710  217.4856 2.169148  -1.647980      3.079372 
1 1 1 16 1  11 o 237.0480 1.657849  562.1517       5.557701  560.7139       11.11540  563.5896       11.11540  236.7447 2.347550  237.3513 2.341551  -0.6065674     3.315698 
1 1 1 16 1  12 o 170.3973 1.465056  290.9230       3.522031  314.1070       7.044063  267.7390       7.044063  177.2002 1.987600  163.5944 2.152905  13.60585       2.930111 
1 1 1 16 1  13 o 239.1703 1.662289  572.3463       5.622325  577.4193       11.24465  567.2733       11.24465  240.2309 2.340384  238.1098 2.361232  2.121078       3.324578 
1 1 1 16 1  14 f 256.2618 1.694972  657.3274       6.139321  632.0592       12.27864  682.5955       12.27864  251.3317 2.442716  261.1920 2.350501  -9.860275      3.389944 
1 1 1 16 1  15 o 60.01291 2.635612  36.85208       2.164918  47.46664       4.329836  26.23752       4.329836  68.85648 3.144103  51.16934 4.230889  17.68713       5.271224 
1 1 1 16 1  16 o 261.1594 2.095357  682.7409       7.738775  678.4272       15.47755  687.0546       15.47755  260.3336 2.972638  261.9853 2.953897  -1.651764      4.190714 
1 1 1 16 1  17 o 61.09973 3.302504  37.95070       2.795006  29.17793       5.590013  46.72346       5.590013  53.92067 5.183553  68.27879 4.093521  -14.35811      6.605009 
1 1 1 16 1  18 o 110.6818 1.795989  122.6248       2.811163  123.5296       5.622325  121.7201       5.622325  111.0905 2.530515  110.2731 2.549273  0.8174133      3.591977 
1 1 1 16 1  19 o 171.2448 1.614875  293.5403       3.909778  301.4730       7.819556  285.6077       7.819556  173.5609 2.252683  168.9286 2.314456  4.632355       3.229750 
1 1 1 16 1  20 o 104.5016 1.956859  109.3284       2.891943  110.0877       5.783886  108.5690       5.783886  104.8650 2.757778  104.1383 2.777021  0.7266235      3.913718 
1 1 1 16 1  21 o 211.0087 1.700137  445.7147       5.073017  452.0479       10.14603  439.3815       10.14603  212.5094 2.387197  209.5080 2.421396  3.001389       3.400274 
1 1 1 16 1  22 o 201.0526 1.678093  404.9528       4.766051  426.9413       9.532103  382.9644       9.532103  206.5210 2.307781  195.5843 2.436827  10.93668       3.356185 
1 1 1 16 1  23 o 68.92241 3.064924  48.35523       2.924255  59.68066       5.848510  37.02979       5.848510  77.13848 3.790916  60.70633 4.817052  16.43215       6.129848 
1 1 1 16 1  24 o 141.6157 2.164467  202.0967       4.297524  232.5510       8.595049  171.6425       8.595049  152.3682 2.820487  130.8633 3.283980  21.50487       4.328934 
1 1 1 16 1  25 o 136.1582 2.077365  186.5707       3.974402  210.8695       7.948804  162.2719       7.948804  145.0812 2.739434  127.2352 3.123666  17.84599       4.154731 
1 1 1 16 1  26 o 129.1399 2.345962  167.3611       4.281368  160.0424       8.562737  174.6798       8.562737  126.3062 3.389673  131.9735 3.244112  -5.667282      4.691923 
1 1 1 16 1  27 o 116.2346 2.609992  135.8729       4.281368  125.7914       8.562737  145.9543       8.562737  111.8979 3.826136  120.5713 3.550902  -8.673347      5.219983 
1 1 1 16 1  28 o 42.84825 6.755439  19.69429       4.168275  27.75619       8.336551  11.63240       8.336551  52.04268 8.009340  33.65382 10.88091  18.38886       13.51088 
1 1 1 16 1  29 o 73.37487 4.837440  57.30571       4.685271  80.29585       9.370542  34.31557       9.370542  89.04109 5.261920  57.70864 8.118837  31.33245       9.674881 
1 1 1 16 1  30 o 147.2415 2.869306  219.3838       5.945447  194.5518       11.89089  244.2157       11.89089  138.8092 4.283181  155.6739 3.819167  -16.86478      5.738612 
1 1 1 16 1  31 o 33.35538 12.55088  10.08141       11.37390  10.08141       11.37390  ?              ?         33.35538 12.55088  ?        ?         ?              ?        
1 1 1 16 1  32 o 84.59216 8.556273  75.28745       14.47587  75.28745       14.47587  ?              ?         84.59216 8.556273  ?        ?         ?              ?        
1 1 1 16 1  33 o 116.2246 4.965974  140.8005       8.158834  136.1960       16.31767  145.4050       16.31767  114.2437 7.141605  118.2054 6.902250  -3.961723      9.931948 
1 1 1 16 1  34 o 29.43648 13.22487  -1.712547      16.25304  -1.712547      16.25304  ?              ?         29.43648 13.22487  ?        ?         ?              ?        
1 1 1 16 1  35 o 37.63349 15.29127  14.34662       18.06253  14.34662       18.06253  ?              ?         37.63349 15.29127  ?        ?         ?              ?        
1 1 1 16 2  0  o 372.3181 4.036640  1387.131       30.05036  1387.131       30.05036  1387.131       30.05036  372.3181 4.036640  372.3181 4.036640  0.000000       0.000000 
1 1 1 16 2  1  o 177.5876 1.353080  316.7566       3.376626  275.6555       6.753253  357.8578       6.753253  166.0155 2.033922  189.1596 1.785067  -23.14413      2.706161 
1 1 1 16 2  2  o 260.2108 1.652383  677.6840       6.074697  712.3228       12.14939  643.0453       12.14939  266.8666 2.276304  253.5549 2.395811  13.31177       3.304765 
1 1 1 16 2  3  o 104.7229 1.241760  110.2170       1.825640  94.90097       3.651280  125.5330       3.651280  97.41022 1.874177  112.0355 1.629520  -14.62526      2.483521 
1 1 1 16 2  4  o 92.51197 1.447037  86.17667       1.874108  100.2325       3.748217  72.12086       3.748217  100.1087 1.872073  84.91521 2.207035  15.19351       2.894073 
1 1 1 16 2  5  o 379.8121 2.213956  1443.306       11.89089  1421.188       23.78179  1465.424       23.78179  376.9004 3.154917  382.7237 3.106914  -5.823334      4.427913 
1 1 1 16 2  6  o 168.1668 1.325333  282.9419       3.150441  293.0718       6.300881  272.8120       6.300881  171.1786 1.840440  165.1550 1.907567  6.023697       2.650666 
1 1 1 16 2  7  o 250.2664 1.599418  626.9700       5.654637  660.7848       11.30927  593.1553       11.30927  257.0222 2.200058  243.5107 2.322131  13.51149       3.198835 
1 1 1 16 2  8  o 129.3588 1.374450  167.8297       2.504197  150.3810       5.008393  185.2783       5.008393  122.6146 2.042332  136.1031 1.839926  -13.48853      2.748899 
1 1 1 16 2  9  o 189.1783 1.429716  359.7480       3.796685  410.1389       7.593370  309.3571       7.593370  202.4967 1.874937  175.8599 2.158926  26.63675       2.859431 
1 1 1 16 2  10 o 282.3255 1.768291  797.4170       7.060219  795.7206       14.12044  799.1134       14.12044  282.0251 2.503401  282.6259 2.498079  -0.6008606     3.536582 
1 1 1 16 2  11 o 176.1373 1.433387  310.3426       3.570500  309.5833       7.140999  311.1020       7.140999  175.9218 2.029595  176.3529 2.024634  -0.4310913     2.866775 
1 1 1 16 2  12 o 188.9330 1.452619  357.3246       3.877466  339.0521       7.754931  375.5972       7.754931  184.0973 2.106204  193.7688 2.001079  -9.671432      2.905239 
1 1 1 16 2  13 o 225.9010 1.572774  510.5653       5.024549  508.5620       10.04910  512.5687       10.04910  225.4576 2.228600  226.3445 2.219868  -0.8868408     3.145548 
1 1 1 16 2  14 o 106.6871 1.683987  114.4983       2.520353  131.1876       5.040706  97.80907       5.040706  114.5087 2.201014  98.86556 2.549273  15.64317       3.367975 
1 1 1 16 2  15 o 225.0910 1.583514  506.9625       5.040706  509.3374       10.08141  504.5875       10.08141  225.6185 2.234172  224.5634 2.244669  1.055115       3.167027 
1 1 1 16 2  16 o 176.6904 2.011476  312.5560       5.024549  321.8943       10.04910  303.2178       10.04910  179.3330 2.801799  174.0479 2.886877  5.285080       4.022952 
1 1 1 16 2  17 f 48.05824 3.955542  23.50714       2.633445  28.91943       5.266891  18.09484       5.266891  53.68922 4.904980  42.42726 6.206966  11.26196       7.911084 
1 1 1 16 2  18 o 231.2903 1.753749  535.5103       5.735418  546.9812       11.47084  524.0395       11.47084  233.7701 2.453444  228.8106 2.506623  4.959503       3.507498 
1 1 1 16 2  19 o 178.1129 1.629227  317.5159       4.103651  321.1511       8.207302  313.8808       8.207302  179.1333 2.290837  177.0924 2.317237  2.040909       3.258454 
1 1 1 16 2  20 o 137.3084 1.698741  188.8003       3.295846  179.7852       6.591691  197.8154       6.591691  134.0256 2.459116  140.5912 2.344276  -6.565582      3.397482 
1 1 1 16 2  21 o 200.3647 1.712098  402.1255       4.846832  422.1914       9.693664  382.0596       9.693664  205.3721 2.360025  195.3574 2.481008  10.01471       3.424196 
1 1 1 16 2  22 o 276.2893 1.885711  764.4585       7.367185  778.1750       14.73437  750.7419       14.73437  278.7715 2.642732  273.8070 2.690649  4.964539       3.771422 
1 1 1 16 2  23 o 42.63716 5.430707  19.82354       3.085816  9.693664       6.171633  29.95342       6.171633  30.72505 9.271968  54.54926 5.656936  -23.82421      10.86141 
1 1 1 16 2  24 o 110.0606 2.252445  121.3970       3.505875  122.0432       7.011751  120.7507       7.011751  110.3542 3.176930  109.7670 3.193924  0.5871658      4.504890 
1 1 1 16 2  25 o 163.4748 1.896835  267.9975       4.378305  285.3815       8.756610  250.6135       8.756610  168.7918 2.593908  158.1578 2.768315  10.63405       3.793669 
1 1 1 16 2  26 o 65.34392 4.725537  46.91733       3.748217  70.98994       7.496434  22.84473       7.496434  84.02106 4.461044  46.66677 8.331980  37.35430       9.451075 
1 1 1 16 2  27 o 158.5170 2.330973  252.3745       5.218422  267.4805       10.43684  237.2686       10.43684  163.2817 3.195962  153.7522 3.394048  9.529556       4.661945 
1 1 1 16 2  28 o 36.16534 7.751614  13.71653       4.394461  10.14603       8.788922  17.28703       8.788922  32.33794 11.16752  39.99274 10.75344  -7.654804      15.50323 
1 1 1 16 2  29 o 42.34265 8.375140  19.54889       5.396140  13.02182       10.79228  26.07595       10.79228  35.94358 12.37864  48.74173 11.28455  -12.79815      16.75028 
1 1 1 16 2  30 o 38.58016 12.49265  15.99454       10.98615  15.99454       10.98615  ?              ?         38.58016 12.49265  ?        ?         ?              ?        
1 1 1 16 2  31 o 104.4152 3.928020  111.3317       5.783886  101.8481       11.56777  120.8154       11.56777  99.87391 5.791188  108.9565 5.308435  -9.082611      7.856039 
1 1 1 16 2  32 o 54.32510 13.36709  34.44482       14.44356  34.44482       14.44356  ?              ?         54.32510 13.36709  ?        ?         ?              ?        
1 1 1 16 2  33 o 44.12112 14.78524  23.26479       15.38061  23.26479       15.38061  ?              ?         44.12112 14.78524  ?        ?         ?              ?        
1 1 1 16 2  34 o 57.97992 14.35296  41.68275       16.57616  41.68275       16.57616  ?              ?         57.97992 14.35296  ?        ?         ?              ?        
1 1 1 16 2  35 o 28.97695 13.57516  -9.305918      19.74276  -9.305918      19.74276  ?              ?         28.97695 13.57516  ?        ?         ?              ?        
1 1 1 16 3  0  o 24.16374 9.965092  8.207302       4.749896  8.207302       4.749896  8.207302       4.749896  24.16374 9.965092  24.16374 9.965092  0.000000       0.000000 
1 1 1 16 3  1  o 340.4144 2.071174  1159.427       9.968318  1128.278       19.93664  1190.576       19.93664  335.8392 2.968182  344.9895 2.889455  -9.150299      4.142349 
1 1 1 16 3  2  o 224.6740 1.510169  504.8784       4.798364  504.4583       9.596727  505.2984       9.596727  224.5806 2.136589  224.7675 2.134812  -0.1869507     3.020337 
1 1 1 16 3  3  o 139.3316 1.339331  194.4388       2.633445  209.0923       5.266891  179.7852       5.266891  144.5901 1.821318  134.0730 1.964187  10.51706       2.678662 
1 1 1 16 3  4  o 461.7754 2.595175  2133.656       16.94776  2135.805       33.89552  2131.507       33.89552  462.0080 3.668282  461.5427 3.671980  0.4653320      5.190350 
1 1 1 16 3  5  o 202.1094 1.461557  409.1696       4.168275  377.7944       8.336551  440.5447       8.336551  194.3475 2.144754  209.8714 1.986110  -15.52385      2.923115 
1 1 1 16 3  6  o 145.5009 1.359356  211.8550       2.795006  221.4033       5.590013  202.3068       5.590013  148.7821 1.878590  142.2198 1.965273  6.562347       2.718713 
1 1 1 16 3  7  o 375.1510 2.153222  1408.263       11.42237  1382.672       22.84473  1433.854       22.84473  371.7402 3.072675  378.5618 3.017306  -6.821594      4.306445 
1 1 1 16 3  8  o 297.9659 1.805950  888.2305       7.609527  900.2183       15.21905  876.2426       15.21905  299.9776 2.536699  295.9543 2.571182  4.023224       3.611900 
1 1 1 16 3  9  o 226.2546 1.515368  512.1971       4.846832  528.8539       9.693664  495.5401       9.693664  229.9356 2.107909  222.5736 2.177632  7.362030       3.030735 
1 1 1 16 3  10 o 47.90152 2.908022  23.21633       1.938733  18.48259       3.877466  27.95007       3.877466  42.96041 4.512836  52.84264 3.668880  -9.882225      5.816044 
1 1 1 16 3  11 o 246.1618 1.606459  606.3872       5.590013  627.2123       11.18003  585.5620       11.18003  250.3918 2.232507  241.9318 2.310574  8.459976       3.212918 
1 1 1 16 3  12 o 52.99787 2.534119  28.37012       1.874108  23.07092       3.748217  33.66933       3.748217  47.99842 3.904521  57.99732 3.231371  -9.998898      5.068239 
1 1 1 16 3  13 f 277.1594 1.790326  769.0792       7.011751  804.7033       14.02350  733.4550       14.02350  283.5861 2.472530  270.7328 2.589916  12.85336       3.580652 
1 1 1 16 3  14 o 194.7719 1.579173  379.7815       4.345993  361.4121       8.691985  398.1511       8.691985  190.0562 2.286688  199.4875 2.178579  -9.431290      3.158346 
1 1 1 16 3  15 o 275.9801 1.825694  762.3098       7.124843  775.0408       14.24969  749.5788       14.24969  278.2867 2.560253  273.6736 2.603409  4.613037       3.651388 
1 1 1 16 3  16 o 342.7950 2.566126  1176.892       12.44020  1177.037       24.88040  1176.746       24.88040  342.8162 3.628826  342.7738 3.629274  0.4238892E-01  5.132252 
1 1 1 16 3  17 o 59.63951 3.720657  38.51616       2.778851  18.41796       5.557701  58.61435       5.557701  42.78979 6.494191  76.48924 3.632995  -33.69946      7.441315 
1 1 1 16 3  18 o 63.22913 2.819347  40.08331       2.520353  41.16576       5.040706  39.00084       5.040706  64.08511 3.932822  62.37314 4.040766  1.711964       5.638694 
1 1 1 16 3  19 o 113.3318 1.663278  128.5541       2.665757  127.5040       5.331515  129.6043       5.331515  112.8685 2.361826  113.7951 2.342594  -0.9266205     3.326555 
1 1 1 16 3  20 o 133.5818 1.688465  178.8481       3.182753  192.4839       6.365506  165.2123       6.365506  138.6857 2.294940  128.4779 2.477277  10.20779       3.376930 
1 1 1 16 3  21 o 106.6013 2.133828  113.8683       3.215065  118.2950       6.430130  109.4415       6.430130  108.6776 2.958350  104.5250 3.075882  4.152649       4.267655 
1 1 1 16 3  22 o 84.39329 2.437001  71.39383       2.908099  69.92362       5.816198  72.86404       5.816198  83.52224 3.481826  85.26434 3.410687  -1.742096      4.874002 
1 1 1 16 3  23 o 158.7173 1.908373  252.3746       4.281368  243.1171       8.562737  261.6320       8.562737  155.8010 2.747973  161.6336 2.648810  -5.832657      3.816746 
1 1 1 16 3  24 o 133.8727 2.014044  179.5428       3.812841  181.8531       7.625682  177.2325       7.625682  134.7355 2.829871  133.0098 2.866587  1.725754       4.028088 
1 1 1 16 3  25 o 162.8589 1.992181  265.7680       4.588334  265.3802       9.176668  266.1557       9.176668  162.7399 2.819428  162.9780 2.815310  -0.2380981     3.984363 
1 1 1 16 3  26 o 91.84010 2.991077  84.88419       3.877466  90.89425       7.754931  78.87411       7.754931  95.11214 4.076731  88.56808 4.377950  6.544060       5.982155 
1 1 1 16 3  27 o 48.77062 6.568736  25.72052       4.362149  35.96350       8.724298  15.47755       8.724298  59.44543 7.338073  38.09581 10.89706  21.34962       13.13747 
1 1 1 16 3  28 o 134.2235 2.706631  181.1908       5.137642  182.4994       10.27528  179.8821       10.27528  134.7110 3.813827  133.7360 3.841630  0.9749756      5.413261 
1 1 1 16 3  29 o 119.1863 3.329437  143.9186       5.590013  158.4268       11.18003  129.4104       11.18003  125.2727 4.462276  113.1000 4.942541  12.17270       6.658875 
1 1 1 16 3  30 o 68.00043 5.808134  48.62989       5.444608  60.68234       10.88922  36.57743       10.88922  76.86247 7.083571  59.13838 9.206556  17.72409       11.61627 
1 1 1 16 3  31 o 142.6987 3.388973  206.6689       6.834033  215.7809       13.66807  197.5569       13.66807  145.8915 4.684326  139.5060 4.898739  6.385513       6.777946 
1 1 1 16 3  32 o 33.90790 13.63305  8.756610       14.15275  8.756610       14.15275  ?              ?         33.90790 13.63305  ?        ?         ?              ?        
1 1 1 16 3  33 o 94.33565 8.511720  94.54554       16.05917  94.54554       16.05917  ?              ?         94.33565 8.511720  ?        ?         ?              ?        
1 1 1 16 3  34 o 45.19059 15.90550  25.72052       17.90097  25.72052       17.90097  ?              ?         45.19059 15.90550  ?        ?         ?              ?        
1 1 1 16 3  35 o 98.39869 10.34399  108.8599       20.35670  108.8599       20.35670  ?              ?         98.39869 10.34399  ?        ?         ?              ?        
1 1 1 16 4  0  o 183.1401 2.789112  335.6916       10.21066  335.6916       10.21066  335.6916       10.21066  183.1401 2.789112  183.1401 2.789112  0.000000       0.000000 
1 1 1 16 4  1  o 267.5882 1.667317  716.8625       6.300881  673.4512       12.60176  760.2740       12.60176  259.4766 2.428304  275.6998 2.285414  -16.22324      3.334633 
1 1 1 16 4  2  o 231.4065 1.545454  535.6557       5.056861  524.9119       10.11372  546.3995       10.11372  229.0851 2.207417  233.7279 2.163568  -4.642838      3.090908 
1 1 1 16 4  3  o 187.8764 1.381574  353.2533       3.667436  370.7180       7.334872  335.7885       7.334872  192.5244 1.904921  183.2285 2.001565  9.295898       2.763147 
1 1 1 16 4  4  o 203.8352 1.446709  415.7127       4.168275  400.4776       8.336551  430.9480       8.336551  200.0981 2.083116  207.5724 2.008107  -7.474274      2.893418 
1 1 1 16 4  5  o 139.8853 1.382028  195.8928       2.730382  207.5737       5.460764  184.2119       5.460764  144.0604 1.895303  135.7101 2.011923  8.350327       2.764056 
1 1 1 16 4  6  o 129.5468 1.284312  168.3466       2.342635  150.1872       4.685271  186.5061       4.685271  122.5380 1.911763  136.5557 1.715517  -14.01769      2.568625 
1 1 1 16 4  7  o 239.0461 1.577086  571.6031       5.331515  573.3156       10.66303  569.8905       10.66303  239.4043 2.226992  238.6879 2.233676  0.7164154      3.154172 
1 1 1 16 4  8  o 181.2025 1.353895  329.1807       3.457407  297.5309       6.914814  360.8305       6.914814  172.4693 2.004651  189.9358 1.820303  -17.46652      2.707790 
1 1 1 16 4  9  o 81.89549 1.755098  67.38712       2.019513  58.54973       4.039027  76.22451       4.039027  76.49996 2.639888  87.29102 2.313541  -10.79106      3.510197 
1 1 1 16 4  10 o 272.1440 1.742456  741.0645       6.704784  723.5674       13.40957  758.5615       13.40957  268.9294 2.493140  275.3587 2.434927  -6.429352      3.484912 
1 1 1 16 4  11 f 299.1784 1.936065  895.6785       8.191146  905.7437       16.38229  885.6132       16.38229  300.8606 2.722572  297.4963 2.753361  3.364288       3.872131 
1 1 1 16 4  12 o 117.3552 1.616012  137.7954       2.681914  136.3899       5.363828  139.2010       5.363828  116.7563 2.297018  117.9541 2.273694  -1.197708      3.232023 
1 1 1 16 4  13 o 205.8045 1.543164  423.7585       4.491398  424.4532       8.982796  423.0638       8.982796  205.9733 2.180573  205.6357 2.184152  0.3375397      3.086328 
1 1 1 16 4  14 o 184.0959 1.496942  339.2944       3.893622  322.2820       7.787243  356.3068       7.787243  179.4754 2.169446  188.7165 2.063213  -9.241043      2.993884 
1 1 1 16 4  15 o 255.9817 1.776569  655.8411       6.430130  640.7512       12.86026  670.9308       12.86026  253.0343 2.541209  258.9292 2.483355  -5.894867      3.553139 
1 1 1 16 4  16 o 65.63666 2.695024  43.68612       2.455728  34.12170       4.911457  53.25053       4.911457  58.35078 4.208561  72.92254 3.367585  -14.57176      5.390048 
1 1 1 16 4  17 o 99.34233 2.326354  98.93999       3.263534  92.76836       6.527067  105.1116       6.527067  96.23608 3.391175  102.4486 3.185534  -6.212486      4.652708 
1 1 1 16 4  18 f 82.79311 2.217689  69.71360       2.536509  52.60429       5.073017  86.82292       5.073017  72.46053 3.500539  93.12568 2.723748  -20.66515      4.435378 
1 1 1 16 4  19 o 270.7866 1.910819  735.0706       7.302560  680.9799       14.60512  789.1612       14.60512  260.7989 2.800074  280.7742 2.600866  -19.97537      3.821638 
1 1 1 16 4  20 o 15.59398 5.045286  -3.780529      2.536509  -2.132606      5.073017  -5.428452      5.073017  16.67373 7.442152  14.51423 6.814251  2.159507       10.09057 
1 1 1 16 4  21 o 127.7401 1.917677  163.6129       3.457407  175.5200       6.914814  151.7058       6.914814  132.4008 2.611319  123.0795 2.809085  9.321312       3.835355 
1 1 1 16 4  22 o 151.6678 1.749292  230.4669       3.748217  218.4306       7.496434  242.5032       7.496434  147.6998 2.537727  155.6357 2.408327  -7.935974      3.498585 
1 1 1 16 4  23 o 160.9297 1.874246  259.3701       4.265213  263.2799       8.530425  255.4604       8.530425  162.1445 2.630501  159.7150 2.670515  2.429504       3.748491 
1 1 1 16 4  24 f 188.1376 1.785756  354.5296       4.749896  364.4818       9.499791  344.5775       9.499791  190.7825 2.489691  185.4927 2.560691  5.289810       3.571512 
1 1 1 16 4  25 o 77.37746 2.972020  60.40768       3.231221  68.27570       6.462442  52.53966       6.462442  82.46164 3.918454  72.29327 4.469602  10.16837       5.944041 
1 1 1 16 4  26 o 24.53178 7.515473  -3.101973      5.089174  -10.27528      10.17835  4.071339       10.17835  20.57659 9.658958  28.48697 11.51668  -7.910378      15.03095 
1 1 1 16 4  27 o 77.53487 3.713662  60.69849       4.071339  62.00713       8.142678  59.38985       8.142678  78.37878 5.194441  76.69096 5.308760  1.687813       7.427324 
1 1 1 16 4  28 o 29.82753 7.584828  6.688628       4.426773  -0.9693664E-01 8.853546  13.47419       8.853546  23.86769 10.26629  35.78736 11.16789  -11.91967      15.16966 
1 1 1 16 4  29 o 56.34821 6.518411  33.54008       5.073017  35.86656       10.14603  31.21360       10.14603  58.81997 8.624652  53.87645 9.776201  4.943516       13.03682 
1 1 1 16 4  30 o 47.77816 11.26210  25.33278       10.59841  25.33278       10.59841  ?              ?         47.77816 11.26210  ?        ?         ?              ?        
1 1 1 16 4  31 o 75.99370 5.809628  60.37537       6.220101  54.57533       12.44020  66.17542       12.44020  72.17756 8.617777  79.80983 7.793653  -7.632271      11.61926 
1 1 1 16 4  32 o 31.12756 13.04321  4.846832       13.66807  4.846832       13.66807  ?              ?         31.12756 13.04321  ?        ?         ?              ?        
1 1 1 16 4  33 o 105.7019 5.175743  117.3256       7.690307  131.5107       15.38061  103.1406       15.38061  112.4118 6.841189  98.99198 7.768616  13.41986       10.35149 
1 1 1 16 4  34 o 56.03638 15.67915  40.64877       18.25640  40.64877       18.25640  ?              ?         56.03638 15.67915  ?        ?         ?              ?        
1 1 1 16 4  35 f 63.48333 16.28546  54.63995       20.77675  54.63995       20.77675  ?              ?         63.48333 16.28546  ?        ?         ?              ?        
1 1 1 16 5  0  o 528.4440 6.052173  2796.041       63.94587  2796.041       63.94587  2796.041       63.94587  528.4440 6.052173  528.4440 6.052173  0.000000       0.000000 
1 1 1 16 5  1  o 138.1971 1.335447  191.4498       2.601133  173.2581       5.202266  209.6416       5.202266  131.6153 1.976315  144.7789 1.796624  -13.16364      2.670895 
1 1 1 16 5  2  o 675.2308 3.706933  4565.521       35.39803  4584.845       70.79606  4546.199       70.79606  676.6616 5.231276  673.8000 5.253492  2.861572       7.413867 
1 1 1 16 5  3  o 360.6357 2.138397  1302.538       10.88922  1386.291       21.77843  1218.784       21.77843  372.2476 2.925262  349.0238 3.119906  23.22379       4.276795 
1 1 1 16 5  4  o 342.2156 2.010873  1172.109       9.725976  1124.756       19.45195  1219.463       19.45195  335.2970 2.900705  349.1343 2.785741  -13.83734      4.021746 
1 1 1 16 5  5  o 50.17983 2.442232  25.39740       1.712547  29.88880       3.425095  20.90600       3.425095  54.65513 3.133370  45.70453 3.746997  8.950600       4.884465 
1 1 1 16 5  6  o 170.9019 1.378809  292.3932       3.328158  275.2354       6.656316  309.5510       6.656316  165.8821 2.006339  175.9217 1.891841  -10.03955      2.757618 
1 1 1 16 5  7  o 292.2992 1.794327  854.8519       7.415653  834.2368       14.83131  875.4670       14.83131  288.7728 2.567989  295.8256 2.506766  -7.052765      3.588655 
1 1 1 16 5  8  o 71.69514 1.944382  51.71570       1.954889  59.42216       3.909778  44.00924       3.909778  77.06961 2.536524  66.32068 2.947631  10.74893       3.888764 
1 1 1 16 5  9  o 144.1096 1.341346  207.8968       2.730382  196.1028       5.460764  219.6908       5.460764  140.0176 1.950028  148.2016 1.842343  -8.184006      2.682692 
1 1 1 16 5  10 o 322.5328 1.926909  1040.922       8.788922  1050.761       17.57784  1031.083       17.57784  324.0581 2.712144  321.0075 2.737918  3.050568       3.853819 
1 1 1 16 5  11 o 276.5663 1.772072  765.3309       6.930970  767.8028       13.86194  762.8591       13.86194  277.0132 2.502036  276.1194 2.510135  0.8937988      3.544145 
1 1 1 16 5  12 o 232.5471 1.650966  541.1487       5.428452  528.5632       10.85690  553.7344       10.85690  229.8411 2.361828  235.2532 2.307494  -5.412064      3.301933 
1 1 1 16 5  13 o 224.2448 1.631498  503.3919       5.169954  480.5149       10.33991  526.2690       10.33991  219.1439 2.359160  229.3457 2.254219  -10.20181      3.262996 
1 1 1 16 5  14 o 126.6749 1.569226  160.5594       2.811163  161.4318       5.622325  159.6870       5.622325  127.0192 2.213179  126.3305 2.225245  0.6887131      3.138451 
1 1 1 16 5  15 o 113.3112 2.016959  128.5380       3.231221  131.9954       6.462442  125.0806       6.462442  114.8368 2.813751  111.7856 2.890553  3.051254       4.033917 
1 1 1 16 5  16 o 102.4483 1.819280  105.1116       2.633445  99.94167       5.266891  110.2816       5.266891  99.92514 2.635418  104.9715 2.508723  -5.046402      3.638560 
1 1 1 16 5  17 o 154.6745 1.884964  239.6274       4.119807  228.3827       8.239614  250.8720       8.239614  151.0395 2.727635  158.3094 2.602377  -7.269882      3.769928 
1 1 1 16 5  18 o 78.22762 2.050430  61.68401       2.245699  51.66722       4.491398  71.70080       4.491398  71.82528 3.126614  84.62994 2.653551  -12.80466      4.100859 
1 1 1 16 5  19 o 57.25278 3.082331  33.36236       2.439572  25.30046       4.879144  41.42426       4.879144  50.21216 4.858529  64.29340 3.794437  -14.08124      6.164661 
1 1 1 16 5  20 o 317.3841 1.968922  1008.610       8.837390  1014.022       17.67478  1003.197       17.67478  318.2368 2.776986  316.5315 2.791947  1.705292       3.937845 
1 1 1 16 5  21 o 123.8922 1.835097  153.6930       3.215065  155.7126       6.430130  151.6735       6.430130  124.7072 2.578090  123.0772 2.612235  1.630058       3.670194 
1 1 1 16 5  22 o 127.8941 1.849182  163.8068       3.344314  166.3110       6.688628  161.3026       6.688628  128.8732 2.595043  126.9151 2.635079  1.958031       3.698363 
1 1 1 16 5  23 o 104.0670 2.228491  108.5206       3.279690  109.1830       6.559380  107.8582       6.559380  104.3852 3.141909  103.7487 3.161186  0.6365204      4.456982 
1 1 1 16 5  24 o 23.65534 6.432632  2.811163       3.231221  7.173312       6.462442  -1.550986      6.462442  27.75791 9.577015  19.55278 8.590450  8.205124       12.86526 
1 1 1 16 5  25 o 121.8446 2.179843  149.4763       3.732061  168.9283       7.464121  130.0243       7.464121  129.8269 2.874644  113.8623 3.277696  15.96455       4.359686 
1 1 1 16 5  26 o 121.9243 2.230221  149.9448       3.812841  172.3533       7.625682  127.5363       7.625682  131.1138 2.908040  112.7347 3.382135  18.37905       4.460442 
1 1 1 16 5  27 o 69.48069 4.836902  49.76081       4.652959  61.23165       9.305918  38.28997       9.305918  77.73539 5.985638  61.22599 7.599646  16.50940       9.673804 
1 1 1 16 5  28 o 131.5271 2.601393  174.1628       4.830676  185.7306       9.661352  162.5951       9.661352  135.9246 3.553938  127.1296 3.799804  8.794975       5.202786 
1 1 1 16 5  29 o 114.8967 3.329617  133.9826       5.379983  150.1225       10.75997  117.8427       10.75997  121.9204 4.412702  107.8731 4.987328  14.04734       6.659233 
1 1 1 16 5  30 o 57.69032 9.437646  35.05875       10.88922  35.05875       10.88922  ?              ?         57.69032 9.437646  ?        ?         ?              ?        
1 1 1 16 5  31 o 73.54567 6.128167  56.83719       6.365506  53.63828       12.73101  60.03609       12.73101  71.37089 8.918911  75.72044 8.406590  -4.349556      12.25633 
1 1 1 16 5  32 o 77.29111 9.385417  63.94587       14.50818  63.94587       14.50818  ?              ?         77.29111 9.385417  ?        ?         ?              ?        
1 1 1 16 5  33 o 37.17079 14.82992  12.86026       16.57616  12.86026       16.57616  ?              ?         37.17079 14.82992  ?        ?         ?              ?        
1 1 1 16 5  34 o 63.85411 14.62757  50.85942       18.28871  50.85942       18.28871  ?              ?         63.85411 14.62757  ?        ?         ?              ?        
1 1 1 16 5  35 o 33.89760 14.72284  6.947125       18.54721  6.947125       18.54721  ?              ?         33.89760 14.72284  ?        ?         ?              ?        
1 1 1 16 6  0  o 99.74577 2.969907  99.78011       5.913135  99.78011       5.913135  99.78011       5.913135  99.74577 2.969907  99.74577 2.969907  0.000000       0.000000 
1 1 1 16 6  1  o 325.4736 1.951617  1059.792       8.982796  1069.599       17.96559  1049.985       17.96559  326.9802 2.747199  323.9671 2.772749  3.013092       3.903234 
1 1 1 16 6  2  o 260.1190 1.655745  676.8278       6.090852  674.2267       12.18170  679.4289       12.18170  259.6190 2.346073  260.6190 2.337072  -0.9999695     3.311490 
1 1 1 16 6  3  f 389.4815 2.302932  1518.060       12.68254  1550.922       25.36509  1485.198       25.36509  393.7001 3.221372  385.2629 3.291920  8.437225       4.605863 
1 1 1 16 6  4  o 170.9228 1.351512  292.4094       3.263534  307.7092       6.527067  277.1095       6.527067  175.3984 1.860640  166.4471 1.960703  8.951324       2.703024 
1 1 1 16 6  5  o 127.3324 1.336864  162.1750       2.407260  163.8875       4.814519  160.4625       4.814519  128.0049 1.880600  126.6599 1.900570  1.344948       2.673728 
1 1 1 16 6  6  o 79.34668 1.656221  62.99266       1.857952  64.75368       3.715904  61.23165       3.715904  80.45638 2.309267  78.23698 2.374775  2.219398       3.312442 
1 1 1 16 6  7  o 157.1541 1.345052  247.0592       2.988880  241.8892       5.977760  252.2291       5.977760  155.5092 1.921996  158.7989 1.882179  -3.289749      2.690105 
1 1 1 16 6  8  o 172.8616 1.348742  298.9688       3.295846  308.7755       6.591691  289.1620       6.591691  175.6982 1.875856  170.0250 1.938447  5.673172       2.697483 
1 1 1 16 6  9  o 130.4504 1.387974  170.5762       2.552665  186.0537       5.105330  155.0986       5.105330  136.3827 1.871693  124.5180 2.050037  11.86469       2.775947 
1 1 1 16 6  10 o 194.4510 1.486601  378.2953       4.087495  385.6786       8.174990  370.9119       8.174990  196.3495 2.081745  192.5524 2.122796  3.797012       2.973201 
1 1 1 16 6  11 o 253.2188 1.637787  641.5590       5.864666  649.5401       11.72933  633.5779       11.72933  254.7948 2.301722  251.6429 2.330551  3.151840       3.275575 
1 1 1 16 6  12 o 38.84409 4.015594  16.01070       2.019513  22.29543       4.039027  9.725976       4.039027  47.17443 4.280950  30.51375 6.795104  16.66068       8.031187 
1 1 1 16 6  13 o 162.7203 1.517564  265.0409       3.489719  276.6572       6.979438  253.4247       6.979438  166.2897 2.098578  159.1510 2.192710  7.138763       3.035129 
1 1 1 16 6  14 o 61.40484 2.642376  37.77298       2.294167  36.90055       4.588334  38.64541       4.588334  60.69445 3.779863  62.11523 3.693405  -1.420780      5.284752 
1 1 1 16 6  15 o 23.25825 5.657289  3.893622       2.520353  8.530425       5.040706  -0.7431809     5.040706  28.77683 8.299911  17.73967 7.689679  11.03716       11.31458 
1 1 1 16 6  16 o 231.1915 1.867855  535.0257       6.107008  536.5766       12.21402  533.4747       12.21402  231.5269 2.637710  230.8560 2.645375  0.6708679      3.735709 
1 1 1 16 6  17 o 78.02892 2.532467  61.23164       2.778851  68.69577       5.557701  53.76752       5.557701  82.81184 3.355620  73.24599 3.793860  9.565849       5.064934 
1 1 1 16 6  18 o 76.94513 2.138126  59.29291       2.326479  58.48511       4.652959  60.10072       4.652959  76.42020 3.044325  77.47005 3.003069  -1.049850      4.276253 
1 1 1 16 6  19 o 74.37003 2.372147  55.73857       2.471884  64.43055       4.943769  47.04658       4.943769  80.21377 3.081621  68.52628 3.607206  11.68748       4.744294 
1 1 1 16 6  20 f 205.0099 1.761711  420.8828       5.105330  406.1322       10.21066  435.6333       10.21066  201.4123 2.534765  208.6074 2.447339  -7.195023      3.523422 
1 1 1 16 6  21 o 186.4368 1.746561  348.0187       4.604490  354.0449       9.208981  341.9925       9.208981  188.0530 2.448507  184.8207 2.491329  3.232315       3.493123 
1 1 1 16 6  22 o 85.98318 2.364433  74.36657       2.859631  65.49686       5.719262  83.23626       5.719262  80.82536 3.538037  91.14099 3.137590  -10.31563      4.728867 
1 1 1 16 6  23 o 102.6754 2.265275  105.8548       3.279690  115.1607       6.559380  96.54890       6.559380  107.2071 3.059210  98.14363 3.341725  9.063438       4.530551 
1 1 1 16 6  24 o 120.8156 2.166100  146.3259       3.699748  141.9799       7.399497  150.6718       7.399497  119.0170 3.108587  122.6143 3.017389  -3.597214      4.332199 
1 1 1 16 6  25 o 81.53822 3.041280  66.83781       3.505875  68.76039       7.011751  64.91524       7.011751  82.71717 4.238389  80.35928 4.362751  2.357887       6.082560 
1 1 1 16 6  26 o 102.8172 2.824250  106.2910       4.103651  110.9278       8.207302  101.6542       8.207302  105.0721 3.905559  100.5623 4.080705  4.509758       5.648499 
1 1 1 16 6  27 o 84.21725 3.637019  71.66848       4.329836  74.09191       8.659673  69.24507       8.659673  85.65604 5.054911  82.77847 5.230631  2.877571       7.274038 
1 1 1 16 6  28 o 49.92707 6.536813  26.36677       4.507554  29.27486       9.015107  23.45867       9.015107  53.26561 8.462408  46.58854 9.965307  6.677078       13.07363 
1 1 1 16 6  29 o 76.26739 5.027267  60.63387       5.283047  75.93370       10.56609  45.33403       10.56609  86.29778 6.121881  66.23700 7.975976  20.06078       10.05453 
1 1 1 16 6  30 o 104.9698 3.955657  112.4465       5.864666  118.8766       11.72933  106.0164       11.72933  108.0327 5.428605  101.9070 5.754922  6.125694       7.911314 
1 1 1 16 6  31 o 27.64496 11.96015  0.7754931      12.14939  0.7754931      12.14939  ?              ?         27.64496 11.96015  ?        ?         ?              ?        
1 1 1 16 6  32 o 92.26886 5.214863  89.02015       6.801721  86.07973       13.60344  91.96056       13.60344  90.67547 7.501170  93.86226 7.246491  -3.186790      10.42973 
1 1 1 16 6  33 o 53.86678 14.81238  36.12506       16.44692  36.12506       16.44692  ?              ?         53.86678 14.81238  ?        ?         ?              ?        
1 1 1 16 6  34 o 26.86005 12.66577  -12.82795      17.93328  -12.82795      17.93328  ?              ?         26.86005 12.66577  ?        ?         ?              ?        
1 1 1 16 6  35 o 91.74881 11.05849  96.74277       20.29207  96.74277       20.29207  ?              ?         91.74881 11.05849  ?        ?         ?              ?        
1 1 1 16 7  0  f 140.9329 2.696168  198.8817       7.593370  198.8817       7.593370  198.8817       7.593370  140.9329 2.696168  140.9329 2.696168  0.000000       0.000000 
1 1 1 16 7  1  o 202.2795 1.429100  409.3150       4.087495  400.7038       8.174990  417.9262       8.174990  200.1510 2.042206  204.4080 1.999674  -4.257065      2.858199 
1 1 1 16 7  2  o 182.0877 1.368337  331.7333       3.522031  320.2463       7.044063  343.2203       7.044063  178.9334 1.968347  185.2419 1.901314  -6.308487      2.736674 
1 1 1 16 7  3  o 176.6729 1.377601  312.2491       3.441251  304.8334       6.882501  319.6647       6.882501  174.5742 1.971225  178.7716 1.924943  -4.197372      2.755201 
1 1 1 16 7  4  f 31.17577 3.745671  10.14603       1.567142  13.28032       3.134285  7.011751       3.134285  36.42141 4.302805  25.93013 6.132378  10.49128       7.491341 
1 1 1 16 7  5  o 230.6327 1.555820  532.1823       5.073017  517.2216       10.14603  547.1428       10.14603  227.3893 2.230984  233.8760 2.169105  -6.486755      3.111640 
1 1 1 16 7  6  o 110.5945 1.427580  122.4633       2.229543  130.0890       4.459085  114.8376       4.459085  114.0421 1.955018  107.1469 2.080828  6.895172       2.855161 
1 1 1 16 7  7  o 161.9013 1.328123  262.3914       3.037348  247.7377       6.074697  277.0449       6.074697  157.3758 1.929997  166.4268 1.825036  -9.050949      2.656246 
1 1 1 16 7  8  o 273.1538 1.750482  747.1392       6.753253  703.1138       13.50651  791.1645       13.50651  265.0951 2.547483  281.2126 2.401476  -16.11743      3.500965 
1 1 1 16 7  9  o 118.4297 1.488450  140.4935       2.488041  130.3475       4.976081  150.6396       4.976081  114.1461 2.179698  122.7132 2.027524  -8.567131      2.976900 
1 1 1 16 7  10 o 194.9338 1.476949  380.1694       4.071339  374.9832       8.142678  385.3555       8.142678  193.6036 2.102926  196.2640 2.074420  -2.660431      2.953898 
1 1 1 16 7  11 o 83.16188 1.841047  69.21275       2.164918  70.56987       4.329836  67.85564       4.329836  83.97782 2.577964  82.34593 2.629053  1.631889       3.682095 
1 1 1 16 7  12 o 60.72795 2.416718  37.01365       2.067982  40.64877       4.135963  33.37852       4.135963  63.72091 3.245374  57.73500 3.581851  5.985916       4.833436 
1 1 1 16 7  13 o 295.3054 1.891744  872.8015       7.900336  868.9078       15.80067  876.6949       15.80067  294.6462 2.681296  295.9647 2.669351  -1.318512      3.783488 
1 1 1 16 7  14 o 123.9108 1.680187  153.7738       2.940411  144.6618       5.880823  162.8859       5.880823  120.2340 2.445575  127.5877 2.304620  -7.353722      3.360374 
1 1 1 16 7  15 o 286.7175 1.968713  823.0244       7.981117  842.1209       15.96223  803.9279       15.96223  290.0477 2.751657  283.3873 2.816328  6.660400       3.937425 
1 1 1 16 7  16 o 221.0279 1.897098  489.0938       5.929292  497.5758       11.85858  480.6118       11.85858  222.9467 2.659511  219.1092 2.706090  3.837494       3.794196 
1 1 1 16 7  17 o 199.0607 1.790913  396.6970       5.040706  387.7143       10.08141  405.6798       10.08141  196.8044 2.561277  201.3170 2.503865  -4.512589      3.581826 
1 1 1 16 7  18 o 32.03809 5.853245  10.75997       2.681914  9.532103       5.363828  11.98783       5.363828  30.28852 8.506453  33.78765 8.042522  -3.499130      11.70649 
1 1 1 16 7  19 o 187.7771 1.679163  352.9140       4.459085  351.0076       8.918171  354.8204       8.918171  187.2695 2.381107  188.2847 2.368267  -1.015259      3.358327 
1 1 1 16 7  20 o 120.4037 1.810331  145.5504       3.069660  160.8825       6.139321  130.2182       6.139321  126.7707 2.421427  114.0368 2.691817  12.73395       3.620661 
1 1 1 16 7  21 o 48.07963 4.284940  23.31326       2.908099  21.68149       5.816198  24.94503       5.816198  46.38269 6.269794  49.77657 5.842305  -3.393883      8.569880 
1 1 1 16 7  22 f 159.1017 1.752237  253.4731       3.942090  258.1746       7.884180  248.7717       7.884180  160.5792 2.454919  157.6243 2.500941  2.954971       3.504474 
1 1 1 16 7  23 o 70.47570 3.167359  49.95468       3.150441  46.30340       6.300881  53.60596       6.300881  67.88525 4.640833  73.06615 4.311765  -5.180908      6.334718 
1 1 1 16 7  24 o 107.0277 2.513505  115.0799       3.796685  123.5296       7.593370  106.6303       7.593370  110.9751 3.421205  103.0803 3.683231  7.894821       5.027010 
1 1 1 16 7  25 o 85.23185 3.238060  73.39719       3.877466  83.01007       7.754931  63.78431       7.754931  90.87111 4.266995  79.59259 4.871642  11.27852       6.476121 
1 1 1 16 7  26 o 61.38483 4.523158  38.19304       3.925934  39.00084       7.851868  37.38523       7.851868  62.04282 6.327782  60.72684 6.464907  1.315971       9.046316 
1 1 1 16 7  27 o 125.3496 2.491419  158.0229       4.410617  167.4419       8.821234  148.6039       8.821234  129.1067 3.416257  121.5925 3.627376  7.514191       4.982837 
1 1 1 16 7  28 f 99.61794 3.298631  101.2988       4.572178  121.9463       9.144357  80.65129       9.144357  109.9813 4.157233  89.25459 5.122625  20.72670       6.597263 
1 1 1 16 7  29 o 147.8624 2.912875  224.0367       5.945447  279.5006       11.89089  168.5728       11.89089  166.6176 3.568318  129.1071 4.605049  37.51050       5.825750 
1 1 1 16 7  30 o 67.56692 6.139560  48.25829       5.767730  38.54847       11.53546  57.96811       11.53546  60.38158 9.552135  74.75225 7.715796  -14.37067      12.27912 
1 1 1 16 7  31 o 103.0345 4.601372  109.5222       6.688628  118.0365       13.37726  101.0080       13.37726  107.1662 6.241358  98.90272 6.762836  8.263512       9.202744 
1 1 1 16 7  32 o 30.47000 12.49825  6.042384       12.18170  6.042384       12.18170  ?              ?         30.47000 12.49825  ?        ?         ?              ?        
1 1 1 16 7  33 o 56.43126 13.69071  38.77465       15.31599  38.77465       15.31599  ?              ?         56.43126 13.69071  ?        ?         ?              ?        
1 1 1 16 7  34 o 26.51501 12.44642  -10.59841      16.89929  -10.59841      16.89929  ?              ?         26.51501 12.44642  ?        ?         ?              ?        
1 1 1 16 7  35 o 98.38546 10.59170  110.9601       20.84138  110.9601       20.84138  ?              ?         98.38546 10.59170  ?        ?         ?              ?        
1 1 1 16 8  0  o 37.84454 8.242496  16.22073       5.460764  16.22073       5.460764  16.22073       5.460764  37.84454 8.242496  37.84454 8.242496  0.000000       0.000000 
1 1 1 16 8  1  o 212.3322 1.452820  450.9977       4.362149  443.7437       8.724298  458.2518       8.724298  210.6241 2.071059  214.0404 2.038002  -3.416382      2.905639 
1 1 1 16 8  2  o 157.6725 1.415674  248.9979       3.150441  230.9031       6.300881  267.0927       6.300881  151.9344 2.073554  163.4106 1.927929  -11.47621      2.831349 
1 1 1 16 8  3  o 206.5802 1.460392  426.9574       4.265213  414.7918       8.530425  439.1230       8.530425  203.6357 2.094531  209.5247 2.035661  -5.889023      2.920783 
1 1 1 16 8  4  o 167.1270 1.329500  279.8561       3.134285  256.7852       6.268569  302.9270       6.268569  160.2248 1.956180  174.0292 1.801011  -13.80441      2.658999 
1 1 1 16 8  5  o 91.14209 1.579593  83.10702       2.035670  84.85188       4.071339  81.36215       4.071339  92.09931 2.210299  90.18488 2.257218  1.914436       3.159186 
1 1 1 16 8  6  o 268.5917 1.735363  721.7418       6.591691  719.9485       13.18338  723.5351       13.18338  268.2578 2.457222  268.9255 2.451122  -0.6676941     3.470726 
1 1 1 16 8  7  o 180.0196 1.378440  324.3823       3.505875  307.8061       7.011751  340.9585       7.011751  175.4156 1.998611  184.6236 1.898932  -9.207993      2.756881 
1 1 1 16 8  8  o 126.5305 1.390433  160.1555       2.488041  159.4931       4.976081  160.8179       4.976081  126.2688 1.970432  126.7923 1.962296  -0.5235214     2.780865 
1 1 1 16 8  9  f 143.4917 1.369708  206.0065       2.778851  211.2249       5.557701  200.7881       5.557701  145.3101 1.912359  141.6733 1.961449  3.636749       2.739416 
1 1 1 16 8  10 o 171.4252 1.467206  294.1381       3.554343  281.0840       7.108687  307.1922       7.108687  167.6177 2.120506  175.2328 2.028356  -7.615051      2.934412 
1 1 1 16 8  11 o 215.0221 1.493916  462.7594       4.539866  443.5497       9.079732  481.9690       9.079732  210.5552 2.156141  219.4890 2.068380  -8.933792      2.987832 
1 1 1 16 8  12 o 211.4515 1.523650  447.3787       4.556022  441.8372       9.112044  452.9203       9.112044  210.1411 2.168077  212.7618 2.141372  -2.620697      3.047299 
1 1 1 16 8  13 o 45.40715 3.497959  20.67982       2.245699  20.16282       4.491398  21.19681       4.491398  44.83786 5.008488  45.97644 4.884456  -1.138577      6.995917 
1 1 1 16 8  14 o 152.8183 1.883916  233.7466       4.071339  235.9438       8.142678  231.5493       8.142678  153.5372 2.651696  152.0994 2.676763  1.437820       3.767831 
1 1 1 16 8  15 o 59.98615 2.488211  36.35124       2.084138  42.97524       4.168275  29.72724       4.168275  65.50742 3.181529  54.46487 3.826572  11.04255       4.976423 
1 1 1 16 8  16 f 48.74906 3.325016  23.94335       2.278011  27.01301       4.556022  20.87369       4.556022  51.89749 4.389444  45.60064 4.995569  6.296852       6.650033 
1 1 1 16 8  17 o 174.3096 1.801174  304.7526       4.426773  277.5619       8.853546  331.9434       8.853546  166.5101 2.658561  182.1092 2.430835  -15.59911      3.602347 
1 1 1 16 8  18 o 256.0203 1.844422  656.4710       6.672472  687.4100       13.34494  625.5322       13.34494  262.0626 2.546137  249.9781 2.669223  12.08453       3.688843 
1 1 1 16 8  19 o 67.52982 2.572470  45.72178       2.455728  44.20311       4.911457  47.24046       4.911457  66.40537 3.698087  68.65427 3.576949  -2.248894      5.144940 
1 1 1 16 8  20 f 168.6316 1.619993  284.7514       3.861310  295.4952       7.722619  274.0076       7.722619  171.8172 2.247335  165.4460 2.333879  6.371185       3.239985 
1 1 1 16 8  21 o 147.4350 1.619450  217.6066       3.376626  217.7843       6.753253  217.4289       6.753253  147.4953 2.289311  147.3747 2.291184  0.1205444      3.238899 
1 1 1 16 8  22 o 133.8967 1.673226  179.5590       3.166597  186.5384       6.333194  172.5795       6.333194  136.5030 2.319800  131.2904 2.411902  5.212555       3.346453 
1 1 1 16 8  23 o 177.3505 1.744769  315.6419       4.362149  344.6421       8.724298  286.6416       8.724298  185.5265 2.351227  169.1745 2.578490  16.35193       3.489539 
1 1 1 16 8  24 o 35.35588 6.609628  13.10260       3.554343  7.011751       7.108687  19.19345       7.108687  28.06534 10.00841  42.64643 8.635998  -14.58108      13.21926 
1 1 1 16 8  25 f 78.12179 3.131629  61.42552       3.457407  58.77591       6.914814  64.07513       6.914814  76.42597 4.523863  79.81760 4.331635  -3.391632      6.263258 
1 1 1 16 8  26 o 53.42407 5.384713  29.21024       4.055182  26.56064       8.110365  31.85984       8.110365  50.94429 7.960035  55.90386 7.253852  -4.959568      10.76943 
1 1 1 16 8  27 o 123.7680 2.409094  153.9192       4.216744  153.9677       8.433488  153.8708       8.433488  123.7876 3.406435  123.7484 3.407513  0.3916168E-01  4.818189 
1 1 1 16 8  28 o 54.59466 5.930407  31.74675       4.345993  39.67940       8.691985  23.81410       8.691985  62.23232 6.983499  46.95700 9.586951  15.27532       11.86081 
1 1 1 16 8  29 o 33.98583 11.50063  11.92321       9.305918  11.92321       9.305918  ?              ?         33.98583 11.50063  ?        ?         ?              ?        
1 1 1 16 8  30 o 44.97662 11.70633  22.81242       10.63072  22.81242       10.63072  ?              ?         44.97662 11.70633  ?        ?         ?              ?        
1 1 1 16 8  31 o 55.13361 11.48440  34.41251       12.24633  34.41251       12.24633  ?              ?         55.13361 11.48440  ?        ?         ?              ?        
1 1 1 16 8  32 o 95.73271 5.053653  95.90263       6.817877  87.01678       13.63575  104.7885       13.63575  91.09174 7.484628  100.3737 6.792495  -9.281952      10.10731 
1 1 1 16 8  33 o 34.77970 14.09112  10.59841       15.28368  10.59841       15.28368  ?              ?         34.77970 14.09112  ?        ?         ?              ?        
1 1 1 16 8  34 o 80.83084 10.21364  73.34872       16.51154  73.34872       16.51154  ?              ?         80.83084 10.21364  ?        ?         ?              ?        
1 1 1 16 8  35 o 35.39017 15.18583  10.92153       19.29039  10.92153       19.29039  ?              ?         35.39017 15.18583  ?        ?         ?              ?        
1 1 1 16 9  0  o 72.28551 4.026940  52.76585       5.783886  52.76585       5.783886  52.76585       5.783886  72.28551 4.026940  72.28551 4.026940  0.000000       0.000000 
1 1 1 16 9  1  o 212.2506 1.464184  450.6746       4.394461  458.8657       8.788922  442.4835       8.788922  214.1802 2.051759  210.3210 2.089407  3.859177       2.928367 
1 1 1 16 9  2  o 97.57634 1.546929  95.30488       2.132606  100.1356       4.265213  90.47420       4.265213  100.0517 2.131505  95.10101 2.242464  4.950653       3.093858 
1 1 1 16 9  3  o 494.1255 2.769296  2445.420       19.33886  2342.248       38.67772  2548.594       38.67772  483.6855 3.998230  504.5655 3.832775  -20.87994      5.538592 
1 1 1 16 9  4  o 124.3948 1.461596  154.8886       2.568821  147.1175       5.137642  162.6597       5.137642  121.2713 2.118244  127.5184 2.014471  -6.247108      2.923192 
1 1 1 16 9  5  o 159.7117 1.309524  255.2180       2.956567  263.6354       5.913135  246.8007       5.913135  162.3468 1.821143  157.0765 1.882247  5.270325       2.619048 
1 1 1 16 9  6  o 262.4851 1.666931  689.3165       6.187789  686.9577       12.37558  691.6752       12.37558  262.0358 2.361429  262.9344 2.353358  -0.8986511     3.333863 
1 1 1 16 9  7  o 189.3036 1.444409  358.8433       3.861310  336.5640       7.722619  381.1226       7.722619  183.4191 2.105184  195.1882 1.978250  -11.76907      2.888819 
1 1 1 16 9  8  o 31.55899 4.604719  10.38838       1.987201  9.305918       3.974402  11.47084       3.974402  29.84669 6.806470  33.27129 6.203685  -3.424604      9.209437 
1 1 1 16 9  9  o 245.4697 1.605745  602.8975       5.573857  611.5410       11.14771  594.2539       11.14771  247.2303 2.254520  243.7091 2.287095  3.521179       3.211489 
1 1 1 16 9  10 o 123.6735 1.566572  153.3861       2.730382  168.1528       5.460764  138.6194       5.460764  129.6435 2.106069  117.7035 2.319712  11.94006       3.133144 
1 1 1 16 9  11 o 191.9812 1.452602  368.8600       3.942090  356.1452       7.884180  381.5750       7.884180  188.6697 2.089414  195.2926 2.018555  -6.622955      2.905205 
1 1 1 16 9  12 o 95.15143 1.610417  90.65191       2.164918  95.28872       4.329836  86.01512       4.329836  97.58797 2.218427  92.71489 2.335027  4.873085       3.220834 
1 1 1 16 9  13 o 77.43782 2.186318  60.35922       2.374948  51.53798       4.749896  69.18045       4.749896  71.74213 3.310395  83.13351 2.856787  -11.39138      4.372636 
1 1 1 16 9  14 o 119.0987 2.311709  142.0607       3.893622  141.6244       7.787243  142.4969       7.787243  118.9156 3.274273  119.2819 3.264219  -0.3662643     4.623417 
1 1 1 16 9  15 o 243.3645 1.784015  592.8806       6.139321  603.3013       12.27864  582.4600       12.27864  245.5055 2.500686  241.2236 2.545075  4.281921       3.568030 
1 1 1 16 9  16 o 126.9911 1.657902  161.5772       2.972723  172.0948       5.945447  151.0596       5.945447  131.1322 2.266967  122.8501 2.419798  8.282158       3.315805 
1 1 1 16 9  17 o 224.5204 1.811717  504.6360       5.751574  493.8599       11.50315  515.4121       11.50315  222.1206 2.589393  226.9202 2.534624  -4.799637      3.623434 
1 1 1 16 9  18 o 107.6087 1.667536  115.9362       2.536509  111.8649       5.073017  120.0076       5.073017  105.7170 2.399339  109.5005 2.316437  -3.783470      3.335072 
1 1 1 16 9  19 o 32.28587 5.281927  10.80844       2.584977  4.426773       5.169954  17.19010       5.169954  23.26093 8.511175  41.31080 6.257388  -18.04988      10.56385 
1 1 1 16 9  20 o 91.58343 2.296413  84.38334       2.956567  73.80109       5.913135  94.96559       5.913135  85.80605 3.445640  97.36081 3.036712  -11.55476      4.592826 
1 1 1 16 9  21 o 97.17467 2.246106  94.64248       3.085816  97.29208       6.171633  91.99288       6.171633  98.53799 3.131601  95.81136 3.220721  2.726631       4.492212 
1 1 1 16 9  22 f 106.8205 2.048036  114.5145       3.085816  124.0466       6.171633  104.9824       6.171633  111.2822 2.772965  102.3587 3.014708  8.923470       4.096071 
1 1 1 16 9  23 o 141.8680 1.909690  201.7252       3.828998  210.0294       7.657995  193.4209       7.657995  144.7947 2.644431  138.9412 2.755840  5.853516       3.819381 
1 1 1 16 9  24 o 23.82511 6.343509  2.455728       3.263534  -3.715904      6.527067  8.627361       6.527067  18.18203 8.257825  29.46819 9.631654  -11.28616      12.68702 
1 1 1 16 9  25 o 111.5173 2.254007  124.7736       3.554343  122.5279       7.108687  127.0193       7.108687  110.5104 3.216298  112.5242 3.158738  -2.013771      4.508015 
1 1 1 16 9  26 o 55.46792 4.203745  31.19744       3.295846  32.34452       6.591691  30.05036       6.591691  56.50193 5.833157  54.43392 6.054765  2.068008       8.407491 
1 1 1 16 9  27 o 71.05682 4.230895  51.32795       4.249056  53.34747       8.498112  49.30844       8.498112  72.47788 5.862556  69.63577 6.101830  2.842110       8.461789 
1 1 1 16 9  28 o 31.66290 7.715484  8.126521       4.701427  16.89929       9.402855  -0.6462443     9.402855  39.26976 11.33907  24.05604 10.46615  15.21373       15.43097 
1 1 1 16 9  29 o 80.17830 4.895390  67.09631       5.428452  82.75159       10.85690  51.44104       10.85690  89.94108 6.035564  70.41551 7.709171  19.52557       9.790779 
1 1 1 16 9  30 o 168.4102 2.578089  286.7386       6.123165  311.1343       12.24633  262.3429       12.24633  175.6531 3.485941  161.1673 3.799262  14.48589       5.156178 
1 1 1 16 9  31 o 21.90070 9.801850  -2.488041      8.853546  -2.488041      8.853546  ?              ?         21.90070 9.801850  ?        ?         ?              ?        
1 1 1 16 9  32 o 74.27975 6.981863  57.61268       10.37222  57.61268       10.37222  ?              ?         74.27975 6.981863  ?        ?         ?              ?        
1 1 1 16 9  33 o 90.76082 6.693082  86.11205       12.14939  86.11205       12.14939  ?              ?         90.76082 6.693082  ?        ?         ?              ?        
1 1 1 16 9  34 o 41.10473 14.08532  21.19681       13.95888  21.19681       13.95888  ?              ?         41.10473 14.08532  ?        ?         ?              ?        
1 1 1 16 9  35 o 32.05260 13.61206  8.078053       15.21905  8.078053       15.21905  ?              ?         32.05260 13.61206  ?        ?         ?              ?        
1 1 1 16 10 0  o 416.8277 4.827032  1739.786       40.22871  1739.786       40.22871  1739.786       40.22871  416.8277 4.827032  416.8277 4.827032  0.000000       0.000000 
1 1 1 16 10 1  o 89.07530 1.464051  79.90811       1.825640  92.96224       3.651280  66.85397       3.651280  96.40289 1.893761  81.74771 2.233262  14.65517       2.928103 
1 1 1 16 10 2  o 163.7617 1.363614  268.6922       3.150441  247.1884       6.300881  290.1960       6.300881  157.1962 2.004146  170.3273 1.849640  -13.13113      2.727227 
1 1 1 16 10 3  o 302.3381 1.893231  914.6942       8.094210  928.4914       16.18842  900.8969       16.18842  304.6198 2.657151  300.0563 2.697564  4.563538       3.786463 
1 1 1 16 10 4  f 87.71978 1.745651  77.38776       2.148762  66.30466       4.297524  88.47084       4.297524  81.40245 2.639678  94.03711 2.285015  -12.63466      3.491302 
1 1 1 16 10 5  o 76.34334 1.980919  58.43664       2.132606  63.52581       4.265213  53.34747       4.265213  79.67642 2.676584  73.01025 2.920968  6.666168       3.961837 
1 1 1 16 10 6  o 112.8734 1.438846  127.5525       2.294167  134.5804       4.588334  120.5246       4.588334  115.9866 1.977959  109.7602 2.090163  6.226357       2.877691 
1 1 1 16 10 7  o 352.4482 2.113773  1243.471       10.53378  1271.744       21.06756  1215.198       21.06756  356.4592 2.955116  348.4372 3.023150  8.021942       4.227546 
1 1 1 16 10 8  o 211.9645 1.530694  449.5113       4.588334  445.7147       9.176668  453.3081       9.176668  211.0689 2.173856  212.8601 2.155563  -1.791199      3.061389 
1 1 1 16 10 9  o 90.28551 1.759940  81.60450       2.245699  78.22787       4.491398  84.98112       4.491398  88.41554 2.539937  92.15548 2.436859  -3.739937      3.519880 
1 1 1 16 10 10 f 111.7356 1.532934  125.4360       2.407260  141.5275       4.814519  109.3445       4.814519  118.9363 2.023990  104.5350 2.302828  14.40139       3.065869 
1 1 1 16 10 11 o 144.0860 1.355865  207.7029       2.762694  205.3764       5.525389  210.0294       5.525389  143.2787 1.928196  144.8934 1.906709  -1.614639      2.711730 
1 1 1 16 10 12 o 68.91771 2.354069  47.56358       2.294167  48.30676       4.588334  46.82039       4.588334  69.45689 3.303009  68.37852 3.355099  1.078362       4.708138 
1 1 1 16 10 13 o 262.9010 2.098841  692.0308       7.803400  689.1549       15.60680  694.9065       15.60680  262.3540 2.974378  263.4479 2.962028  -1.093872      4.197681 
1 1 1 16 10 14 o 120.3876 1.680655  145.1142       2.859631  150.9627       5.719262  139.2656       5.719262  122.8166 2.328375  117.9586 2.424268  4.858063       3.361310 
1 1 1 16 10 15 o 55.29967 3.098322  31.21359       2.358792  23.03861       4.717583  39.38859       4.717583  47.90814 4.923572  62.69121 3.762556  -14.78307      6.196643 
1 1 1 16 10 16 f 136.8435 1.661664  187.4432       3.215065  182.9841       6.430130  191.9022       6.430130  135.2142 2.377757  138.4727 2.321804  -3.258545      3.323327 
1 1 1 16 10 17 o 97.87650 2.309860  96.24193       3.182753  85.69199       6.365506  106.7919       6.365506  92.48708 3.441295  103.2659 3.082095  -10.77883      4.619721 
1 1 1 16 10 18 o 142.3051 1.573515  202.6945       3.166597  200.8527       6.333194  204.5363       6.333194  141.6579 2.235383  142.9522 2.215144  -1.294266      3.147031 
1 1 1 16 10 19 o 68.95117 2.700649  47.67667       2.633445  47.59590       5.266891  47.75745       5.266891  68.89260 3.822537  69.00975 3.816048  -0.1171494     5.401298 
1 1 1 16 10 20 o 84.91000 2.481551  72.39551       2.972723  66.62779       5.945447  78.16325       5.945447  81.51362 3.646904  88.30637 3.366375  -6.792755      4.963103 
1 1 1 16 10 21 o 115.5372 1.899753  134.6773       3.069660  157.6836       6.139321  111.6710       6.139321  125.4934 2.446073  105.5810 2.907399  19.91245       3.799505 
1 1 1 16 10 22 o 167.2189 2.793791  281.9726       6.559380  320.7310       13.11876  243.2140       13.11876  178.8080 3.668392  155.6297 4.214734  23.17828       5.587583 
1 1 1 16 10 23 o 34.34612 8.642409  9.871382       5.541545  3.425095       11.08309  16.31767       11.08309  29.04233 11.91846  39.64990 12.51860  -10.60756      17.28482 
1 1 1 16 10 24 o 121.8360 3.854127  150.2680       6.607848  167.3450       13.21570  133.1910       13.21570  128.8442 5.128557  114.8278 5.754570  14.01639       7.708254 
1 1 1 16 10 25 o 67.13094 6.101389  46.94965       5.654637  58.35586       11.30927  35.54344       11.30927  75.62644 7.477065  58.63545 9.643719  16.99099       12.20278 
1 1 1 16 10 26 o 118.6313 4.652337  144.5164       7.690307  172.4826       15.38061  116.5502       15.38061  130.4184 5.896644  106.8443 7.197675  23.57407       9.304673 
1 1 1 16 10 27 o 85.89890 7.070968  77.87243       8.498112  90.34495       16.99622  65.39992       16.99622  93.15890 9.122169  78.63890 10.80650  14.52000       14.14194 
1 1 1 16 10 28 o 85.34466 9.048743  76.12758       15.44524  76.12758       15.44524  ?              ?         85.34466 9.048743  ?        ?         ?              ?        
1 1 1 16 10 29 o 129.2839 5.998373  170.9316       15.50986  170.9316       15.50986  ?              ?         129.2839 5.998373  ?        ?         ?              ?        
1 1 1 16 10 30 o 40.31026 15.50931  16.18842       17.67478  16.18842       17.67478  ?              ?         40.31026 15.50931  ?        ?         ?              ?        
1 1 1 16 10 31 o 52.51037 16.60044  35.25262       19.48426  35.25262       19.48426  ?              ?         52.51037 16.60044  ?        ?         ?              ?        
1 1 1 16 10 32 o 41.28220 16.80154  17.73941       21.84306  17.73941       21.84306  ?              ?         41.28220 16.80154  ?        ?         ?              ?        
1 1 1 16 11 0  o 230.0862 3.083795  529.9203       14.18506  529.9203       14.18506  529.9203       14.18506  230.0862 3.083795  230.0862 3.083795  0.000000       0.000000 
1 1 1 16 11 1  f 33.12718 4.261620  12.18170       1.922577  4.006714       3.845154  20.35670       3.845154  21.17499 7.379464  45.07937 4.264870  -23.90438      8.523239 
1 1 1 16 11 2  o 198.2261 1.553598  393.6759       4.345993  364.0617       8.691985  423.2900       8.691985  190.7563 2.278296  205.6959 2.112825  -14.93959      3.107195 
1 1 1 16 11 3  o 344.9135 2.099926  1190.689       10.24297  1185.535       20.48594  1195.843       20.48594  344.1664 2.976169  345.6606 2.963303  -1.494202      4.199851 
1 1 1 16 11 4  o 98.06364 1.619983  96.24193       2.245699  99.45699       4.491398  93.02686       4.491398  99.70291 2.252391  96.42436 2.328974  3.278549       3.239967 
1 1 1 16 11 5  o 144.8771 1.435138  209.9809       2.940411  209.6093       5.880823  210.3525       5.880823  144.7489 2.031388  145.0054 2.027795  -0.2564850     2.870277 
1 1 1 16 11 6  o 149.0404 1.403860  222.3403       2.956567  232.7126       5.913135  211.9681       5.913135  152.5201 1.938477  145.5608 2.031157  6.959335       2.807720 
1 1 1 16 11 7  o 79.17709 1.970027  63.83278       2.148762  80.39278       4.297524  47.27277       4.297524  89.63466 2.397245  68.71951 3.126859  20.91515       3.940055 
1 1 1 16 11 8  o 44.38169 3.679226  21.76227       1.954889  33.60470       3.909778  9.919850       3.909778  57.93143 3.374488  30.83195 6.539086  27.09947       7.358452 
1 1 1 16 11 9  o 384.7183 2.292439  1481.935       12.47251  1477.153       24.94503  1486.717       24.94503  384.0968 3.247232  385.3398 3.236758  -1.243042      4.584879 
1 1 1 16 11 10 o 56.92142 2.659739  32.53840       2.132606  35.86656       4.265213  29.21024       4.265213  59.84489 3.563556  53.99796 3.949420  5.846935       5.319479 
1 1 1 16 11 11 o 201.3786 1.495289  406.3584       4.249056  437.5074       8.498112  375.2094       8.498112  209.1125 2.031947  193.6447 2.194254  15.46785       2.990579 
1 1 1 16 11 12 o 120.7646 1.668725  146.7298       2.827319  167.9912       5.654637  125.4683       5.654637  129.5674 2.182122  111.9617 2.525255  17.60571       3.337449 
1 1 1 16 11 13 o 99.84268 2.505901  99.87705       3.538188  98.94000       7.076375  100.8141       7.076375  99.37341 3.560497  100.3120 3.527184  -0.9385376     5.011803 
1 1 1 16 11 14 o 40.79125 3.733214  17.65863       1.954889  24.68653       3.909778  10.63072       3.909778  49.62563 3.939273  31.95688 6.342687  17.66875       7.466428 
1 1 1 16 11 15 o 145.0181 1.702300  210.5464       3.489719  203.5023       6.979438  217.5905       6.979438  142.5894 2.447390  147.4468 2.366765  -4.857376      3.404599 
1 1 1 16 11 16 o 167.9702 1.734641  282.4249       4.119807  288.6773       8.239614  276.1725       8.239614  169.8314 2.425822  166.1091 2.480182  3.722321       3.469282 
1 1 1 16 11 17 o 189.5595 1.754168  359.7803       4.701427  350.7814       9.402855  368.7793       9.402855  187.1859 2.511635  191.9332 2.449512  -4.747299      3.508336 
1 1 1 16 11 18 o 39.48424 4.952803  16.43076       2.633445  21.81075       5.266891  11.05078       5.266891  46.56055 5.655959  32.40794 8.132107  14.15261       9.905606 
1 1 1 16 11 19 o 71.27927 2.342364  50.95636       2.358792  53.60596       4.717583  48.30676       4.717583  73.13788 3.225130  69.42066 3.397824  3.717216       4.684727 
1 1 1 16 11 20 f 75.22079 5.331056  57.24109       5.670794  56.57869       11.34159  57.90349       11.34159  74.78049 7.583253  75.66109 7.494993  -0.8806076     10.66211 
1 1 1 16 11 21 o 45.17709 8.452487  20.37285       6.397818  37.70835       12.79564  3.037348       12.79564  59.68427 11.13367  30.66991 12.72083  29.01436       16.90497 
1 1 1 16 11 22 o 180.8711 2.690953  328.9222       6.866345  302.4746       13.73269  355.3698       13.73269  173.5600 3.956181  188.1823 3.648774  -14.62231      5.381907 
1 1 1 16 11 23 o 117.7788 4.608069  140.6228       7.657995  129.8305       15.31599  151.4150       15.31599  113.1972 6.765180  122.3604 6.258557  -9.163193      9.216138 
1 1 1 16 11 24 o 63.47009 7.745124  43.10449       6.656316  53.76752       13.31263  32.44146       13.31263  72.34288 9.201066  54.59731 12.46147  17.74557       15.49025 
1 1 1 16 11 25 o 99.42440 5.805214  103.2860       7.916492  131.4784       15.83298  75.09358       15.83298  113.6022 6.968608  85.24659 9.286579  28.35562       11.61043 
1 1 1 16 11 26 o 95.40489 4.979199  95.25640       6.462442  66.04617       12.92488  124.4666       12.92488  80.09632 8.068339  110.7135 5.837088  -30.61714      9.958398 
1 1 1 16 11 27 o 62.50440 11.52099  42.84600       13.86194  42.84600       13.86194  ?              ?         62.50440 11.52099  ?        ?         ?              ?        
1 1 1 16 11 28 o 82.93390 9.175411  72.41167       15.21905  72.41167       15.21905  ?              ?         82.93390 9.175411  ?        ?         ?              ?        
1 1 1 16 11 29 o 115.2859 7.931899  138.6194       18.28871  138.6194       18.28871  ?              ?         115.2859 7.931899  ?        ?         ?              ?        
1 1 1 16 11 30 o 50.43090 16.01894  31.60134       18.12715  31.60134       18.12715  ?              ?         50.43090 16.01894  ?        ?         ?              ?        
1 1 1 16 11 31 o 39.57689 16.32675  13.92656       20.90600  13.92656       20.90600  ?              ?         39.57689 16.32675  ?        ?         ?              ?        
1 1 1 16 11 32 o 46.98709 16.88213  28.72556       20.25976  28.72556       20.25976  ?              ?         46.98709 16.88213  ?        ?         ?              ?        
1 1 1 16 12 0  f 544.4021 5.987433  2970.171       65.17374  2970.171       65.17374  2970.171       65.17374  544.4021 5.987433  544.4021 5.987433  0.000000       0.000000 
1 1 1 16 12 1  o 192.2994 1.474219  370.1041       4.006714  355.1435       8.013429  385.0646       8.013429  188.4095 2.126599  196.1893 2.042269  -7.779816      2.948438 
1 1 1 16 12 2  o 93.88683 1.762639  88.55162       2.326479  99.65086       4.652959  77.45238       4.652959  99.79780 2.331193  87.97586 2.644452  11.82194       3.525279 
1 1 1 16 12 3  o 166.3212 1.347031  276.8349       3.166597  266.0588       6.333194  287.6110       6.333194  163.0816 1.941725  169.5607 1.867530  -6.479095      2.694061 
1 1 1 16 12 4  f 89.11388 1.579751  79.55267       1.987201  73.96265       3.974402  85.14268       3.974402  85.97743 2.311306  92.25032 2.154140  -6.272888      3.159502 
1 1 1 16 12 5  o 134.2971 1.478434  180.9969       2.795006  200.9820       5.590013  161.0118       5.590013  141.7377 1.971957  126.8564 2.203283  14.88126       2.956868 
1 1 1 16 12 6  o 123.8322 1.487810  153.5961       2.601133  163.8875       5.202266  143.3047       5.202266  127.9876 2.032332  119.6768 2.173464  8.310791       2.975621 
1 1 1 16 12 7  o 213.8144 1.506956  457.4601       4.556022  448.2027       9.112044  466.7176       9.112044  211.6496 2.152625  215.9792 2.109472  -4.329666      3.013913 
1 1 1 16 12 8  o 99.72168 1.821532  99.52163       2.568821  100.2002       5.137642  98.84306       5.137642  100.0619 2.567232  99.38145 2.584809  0.6804428      3.643064 
1 1 1 16 12 9  o 97.99950 1.784491  96.14499       2.471884  92.57450       4.943769  99.71549       4.943769  96.17780 2.570119  99.82120 2.476312  -3.643394      3.568982 
1 1 1 16 12 10 o 96.96562 1.874654  94.15780       2.568821  98.32606       5.137642  89.98951       5.137642  99.11497 2.591759  94.81626 2.709262  4.298714       3.749308 
1 1 1 16 12 11 o 112.0714 1.672878  125.7591       2.649601  131.0907       5.299203  120.4276       5.299203  114.4500 2.315073  109.6928 2.415475  4.757248       3.345756 
1 1 1 16 12 12 o 22.37799 5.097767  4.216744       2.051826  0.3554344      4.103651  8.078053       4.103651  16.95361 7.127374  27.80237 7.290368  -10.84876      10.19553 
1 1 1 16 12 13 o 166.0660 1.673780  276.2533       3.925934  292.2963       7.851868  260.2102       7.851868  170.8963 2.297261  161.2357 2.434903  9.660614       3.347560 
1 1 1 16 12 14 o 133.0921 1.769354  177.3779       3.328158  170.0592       6.656316  184.6966       6.656316  130.3426 2.553392  135.8416 2.450029  -5.498993      3.538708 
1 1 1 16 12 15 o 204.7635 1.701646  419.6387       4.927613  419.1540       9.855226  420.1234       9.855226  204.6452 2.407881  204.8819 2.405099  -0.2367096     3.403292 
1 1 1 16 12 16 o 27.32649 4.880435  7.819556       1.938733  5.169954       3.877466  10.46916       3.877466  22.96000 7.420456  31.69298 6.341246  -8.732985      9.760869 
1 1 1 16 12 17 o 170.4369 1.749465  290.8261       4.216744  292.6517       8.433488  289.0005       8.433488  170.9724 2.466330  169.9013 2.481879  1.071152       3.498929 
1 1 1 16 12 18 o 135.1543 1.564650  182.9194       2.988880  175.7138       5.977760  190.1251       5.977760  132.4886 2.255953  137.8200 2.168684  -5.331421      3.129299 
1 1 1 16 12 19 o 81.59973 4.088845  67.04784       4.717583  65.52917       9.435166  68.56652       9.435166  80.66917 5.848063  82.53030 5.716184  -1.861130      8.177690 
1 1 1 16 12 20 o 32.34032 7.366422  2.568820       5.315359  22.48930       10.63072  -17.35166      10.63072  45.86975 11.57946  18.81089 9.108942  27.05886       14.73284 
1 1 1 16 12 21 o 123.0313 3.233927  152.2390       5.622325  159.2023       11.24465  145.2757       11.24465  125.8611 4.467085  120.2014 4.677422  5.659767       6.467853 
1 1 1 16 12 22 o 84.85344 4.689470  73.18716       5.590013  82.78390       11.18003  63.59044       11.18003  90.50832 6.176241  79.19855 7.058226  11.30977       9.378940 
1 1 1 16 12 23 o 122.0994 3.786303  150.5749       6.527067  140.6228       13.05413  160.5271       13.05413  118.0240 5.530288  126.1749 5.173033  -8.150864      7.572606 
1 1 1 16 12 24 o 133.8766 4.204676  181.8047       7.948804  170.4792       15.89761  193.1301       15.89761  129.6468 6.131122  138.1064 5.755565  -8.459595      8.409351 
1 1 1 16 12 25 o 132.4611 4.059011  178.0241       7.593370  188.5741       15.18674  167.4742       15.18674  136.4434 5.565218  128.4788 5.910212  7.964554       8.118021 
1 1 1 16 12 26 o 113.6569 5.845228  133.6756       9.386698  127.2778       18.77340  140.0735       18.77340  110.8424 8.468509  116.4715 8.059226  -5.629066      11.69046 
1 1 1 16 12 27 o 50.94086 14.21458  29.85648       15.02518  29.85648       15.02518  ?              ?         50.94086 14.21458  ?        ?         ?              ?        
1 1 1 16 12 28 o 131.2675 5.369198  179.0743       9.919850  198.5262       19.83970  159.6223       19.83970  138.6768 7.153216  123.8582 8.009035  14.81854       10.73840 
1 1 1 16 12 29 o 72.51144 11.11810  57.28956       16.12379  57.28956       16.12379  ?              ?         72.51144 11.11810  ?        ?         ?              ?        
1 1 1 16 12 30 o 37.75256 15.89368  10.17835       20.45363  10.17835       20.45363  ?              ?         37.75256 15.89368  ?        ?         ?              ?        
1 1 1 16 12 31 o 107.2726 10.43713  127.0839       22.39237  127.0839       22.39237  ?              ?         107.2726 10.43713  ?        ?         ?              ?        
1 1 1 16 12 32 o 113.8166 10.24869  143.9186       23.32942  143.9186       23.32942  ?              ?         113.8166 10.24869  ?        ?         ?              ?        
1 1 1 16 13 0  o 183.4437 2.969740  336.9518       10.88922  336.9518       10.88922  336.9518       10.88922  183.4437 2.969740  183.4437 2.969740  0.000000       0.000000 
1 1 1 16 13 1  o 298.6624 1.825035  892.8348       7.706463  916.1805       15.41293  869.4893       15.41293  302.5707 2.546996  294.7540 2.614541  7.816742       3.650070 
1 1 1 16 13 2  o 201.1746 1.437032  404.9690       4.087495  395.0814       8.174990  414.8565       8.174990  198.7171 2.056942  203.6320 2.007295  -4.914902      2.874064 
1 1 1 16 13 3  o 143.0886 1.461879  204.9241       2.956567  197.0076       5.913135  212.8405       5.913135  140.3223 2.106984  145.8548 2.027061  -5.532578      2.923758 
1 1 1 16 13 4  o 69.95535 2.024990  48.98532       2.003357  48.92069       4.006714  49.04994       4.006714  69.90916 2.865658  70.00153 2.861876  -0.9237671E-01 4.049979 
1 1 1 16 13 5  o 86.24444 1.854708  74.44734       2.261855  73.05791       4.523710  75.83677       4.523710  85.43892 2.647336  87.04996 2.598341  -1.611038      3.709415 
1 1 1 16 13 6  o 307.2435 1.885883  945.0031       8.191146  975.3118       16.38229  914.6942       16.38229  312.1759 2.623888  302.3112 2.709508  9.864777       3.771767 
1 1 1 16 13 7  o 252.1894 1.694356  636.4698       6.042384  626.7277       12.08477  646.2120       12.08477  250.2578 2.414464  254.1209 2.377760  -3.863052      3.388713 
1 1 1 16 13 8  o 243.2697 1.667102  592.2344       5.735418  592.6383       11.47084  591.8305       11.47084  243.3527 2.356833  243.1867 2.358442  0.1660461      3.334203 
1 1 1 16 13 9  o 86.33907 2.030103  74.77047       2.471884  81.20060       4.943769  68.34033       4.943769  90.06283 2.744622  82.61530 2.992042  7.447533       4.060205 
1 1 1 16 13 10 f 154.5525 1.619048  239.0781       3.538188  244.0218       7.076375  234.1343       7.076375  156.1519 2.265863  152.9531 2.313250  3.198761       3.238095 
1 1 1 16 13 11 o 100.2391 1.858912  101.0403       2.617289  87.50146       5.234579  114.5791       5.234579  93.48581 2.799665  106.9923 2.446240  -13.50652      3.717824 
1 1 1 16 13 12 o 113.0461 2.408676  128.1503       3.845154  120.1691       7.690307  136.1314       7.690307  109.5161 3.511040  116.5761 3.298406  -7.060051      4.817353 
1 1 1 16 13 13 o 108.9476 1.793162  118.8120       2.762694  117.5195       5.525389  120.1045       5.525389  108.3544 2.549683  109.5408 2.522070  -1.186325      3.586324 
1 1 1 16 13 14 o 182.0591 1.568736  331.7010       4.039027  331.0386       8.078053  332.3634       8.078053  181.8772 2.220744  182.2410 2.216311  -0.3638306     3.137473 
1 1 1 16 13 15 o 43.56421 3.199298  19.04805       1.971045  18.96727       3.942090  19.12883       3.942090  43.47150 4.534109  43.65692 4.514851  -0.1854248     6.398595 
1 1 1 16 13 16 o 240.2884 1.802588  578.2432       6.123165  559.6798       12.24633  596.8066       12.24633  236.4257 2.589890  244.1511 2.507940  -7.725449      3.605176 
1 1 1 16 13 17 o 92.77225 2.278498  86.25745       2.988880  88.08310       5.977760  84.43182       5.977760  93.75618 3.187928  91.78831 3.256275  1.967873       4.556996 
1 1 1 16 13 18 o 125.9727 3.215341  159.5254       5.719262  149.2824       11.43852  169.7684       11.43852  121.9072 4.691489  130.0383 4.398137  -8.131104      6.430682 
1 1 1 16 13 19 o 134.3808 2.869904  181.4331       5.444608  169.1544       10.88922  193.7117       10.88922  129.8122 4.194218  138.9494 3.918410  -9.137192      5.739808 
1 1 1 16 13 20 o 67.01263 5.270938  45.52791       4.992237  47.33739       9.984474  43.71843       9.984474  68.36274 7.302570  65.66253 7.602871  2.700211       10.54188 
1 1 1 16 13 21 o 165.4622 2.831013  274.9931       6.624004  279.0160       13.24801  270.9702       13.24801  166.6779 3.974134  164.2466 4.032962  2.431290       5.662025 
1 1 1 16 13 22 o 106.3527 3.858963  114.1914       5.800042  119.0705       11.60008  109.3122       11.60008  108.6466 5.338449  104.0589 5.573808  4.587692       7.717925 
1 1 1 16 13 23 o 65.13071 6.687079  43.78305       6.155477  45.52790       12.31095  42.03819       12.31095  66.47021 9.260504  63.79120 9.649413  2.679012       13.37416 
1 1 1 16 13 24 o 71.33084 6.336688  52.62043       6.365506  58.00043       12.73101  47.24046       12.73101  75.10199 8.475817  67.55969 9.422048  7.542297       12.67338 
1 1 1 16 13 25 o 96.67334 6.781211  98.08372       9.176668  82.65465       18.35334  113.5128       18.35334  88.69334 10.34651  104.6533 8.768634  -15.96001      13.56242 
1 1 1 16 13 26 o 44.43851 14.95511  21.64918       15.73605  21.64918       15.73605  ?              ?         44.43851 14.95511  ?        ?         ?              ?        
1 1 1 16 13 27 o 37.02345 14.17242  12.53714       14.70206  12.53714       14.70206  ?              ?         37.02345 14.17242  ?        ?         ?              ?        
1 1 1 16 13 28 o 47.20214 14.19134  26.07595       14.47587  26.07595       14.47587  ?              ?         47.20214 14.19134  ?        ?         ?              ?        
1 1 1 16 13 29 o 88.69109 9.089863  84.01176       16.12379  84.01176       16.12379  ?              ?         88.69109 9.089863  ?        ?         ?              ?        
1 1 1 16 13 30 o 54.27937 15.05184  36.70667       16.89929  36.70667       16.89929  ?              ?         54.27937 15.05184  ?        ?         ?              ?        
1 1 1 16 13 31 o 96.80856 10.88104  104.9178       21.06756  104.9178       21.06756  ?              ?         96.80856 10.88104  ?        ?         ?              ?        
1 1 1 16 13 32 f 36.28218 15.41837  11.21234       19.54889  11.21234       19.54889  ?              ?         36.28218 15.41837  ?        ?         ?              ?        
1 1 1 16 14 0  o 13.50335 8.782431  -0.6462443E-01 5.525389  -0.6462443E-01 5.525389  -0.6462443E-01 5.525389  13.50335 8.782431  13.50335 8.782431  0.000000       0.000000 
1 1 1 16 14 1  o 199.2768 1.425190  397.9410       4.006714  365.9681       8.013429  429.9140       8.013429  191.2545 2.094965  207.2990 1.932819  -16.04451      2.850380 
1 1 1 16 14 2  o 183.7520 1.468135  337.9535       3.812841  324.3500       7.625682  351.5569       7.625682  180.0504 2.117652  187.4536 2.034019  -7.403152      2.936271 
1 1 1 16 14 3  o 161.2048 1.447461  260.2102       3.295846  245.3466       6.591691  275.0739       6.591691  156.5946 2.104699  165.8150 1.987665  -9.220322      2.894922 
1 1 1 16 14 4  o 148.8194 1.398375  221.7102       2.940411  210.8695       5.880823  232.5510       5.880823  145.1772 2.025395  152.4617 1.928623  -7.284515      2.796750 
1 1 1 16 14 5  o 122.5132 1.531325  150.9303       2.633445  129.7658       5.266891  172.0948       5.266891  113.8755 2.312565  131.1508 2.007952  -17.27528      3.062650 
1 1 1 16 14 6  o 74.72250 2.003898  55.91629       2.116450  53.79984       4.232900  58.03273       4.232900  73.30630 2.887133  76.13871 2.779729  -2.832405      4.007796 
1 1 1 16 14 7  o 69.36339 2.438621  48.20983       2.391104  49.85775       4.782208  46.56190       4.782208  70.55128 3.389172  68.17550 3.507277  2.375778       4.877241 
1 1 1 16 14 8  o 167.5075 1.561927  280.8093       3.699748  276.5279       7.399497  285.0907       7.399497  166.2296 2.225687  168.7855 2.191983  -2.555923      3.123855 
1 1 1 16 14 9  o 45.39768 3.671000  20.77675       2.342635  18.15946       4.685271  23.39404       4.685271  42.51505 5.510132  48.28030 4.852156  -5.765251      7.342001 
1 1 1 16 14 10 o 148.2021 1.595899  219.8362       3.344314  224.3114       6.688628  215.3609       6.688628  149.7120 2.233832  146.6923 2.279816  3.019684       3.191797 
1 1 1 16 14 11 o 31.24441 5.410635  10.24297       2.374948  10.11372       4.749896  10.37222       4.749896  31.04871 7.681388  31.44011 7.622085  -0.3914013     10.82127 
1 1 1 16 14 12 f 78.28312 2.204064  61.37704       2.439572  62.84726       4.879144  59.90684       4.879144  79.22215 3.079407  77.34409 3.154181  1.878067       4.408129 
1 1 1 16 14 13 o 173.1415 1.538457  300.1482       3.764373  287.0940       7.528745  313.2023       7.528745  169.3717 2.222551  176.9113 2.127831  -7.539581      3.076914 
1 1 1 16 14 14 o 28.79872 4.773579  8.417332       2.181074  14.66974       4.362149  2.164918       4.362149  38.18759 5.711474  19.40984 7.650313  18.77775       9.547158 
1 1 1 16 14 15 o 135.7201 1.784941  184.4543       3.425095  179.6559       6.850189  189.2526       6.850189  133.9524 2.556949  137.4879 2.491198  -3.535492      3.569881 
1 1 1 16 14 16 o 100.4049 2.207748  101.0241       3.134285  103.2698       6.268569  98.77844       6.268569  101.5232 3.087260  99.28656 3.156807  2.236649       4.415495 
1 1 1 16 14 17 o 174.1059 1.781358  303.8802       4.378305  324.7701       8.756610  282.9904       8.756610  180.1051 2.430973  168.1067 2.604480  11.99835       3.562716 
1 1 1 16 14 18 o 30.80979 7.953734  7.334872       4.685271  2.552665       9.370542  12.11708       9.370542  26.62560 10.94828  34.99398 11.54048  -8.368385      15.90747 
1 1 1 16 14 19 o 38.25708 9.148382  14.05581       5.993915  9.661352       11.98783  18.45027       11.98783  34.49478 12.90379  42.01939 12.97165  -7.524612      18.29676 
1 1 1 16 14 20 o 186.8722 2.935771  350.9591       7.754931  363.3186       15.50986  338.5997       15.50986  190.1791 4.077698  183.5653 4.224617  6.613831       5.871543 
1 1 1 16 14 21 o 107.7180 3.762367  117.1803       5.719262  108.4398       11.43852  125.9207       11.43852  103.6609 5.517281  111.7751 5.116759  -8.114204      7.524734 
1 1 1 16 14 22 o 91.29759 5.645488  85.15883       7.286404  82.52539       14.57281  87.79228       14.57281  89.85536 8.109036  92.73983 7.856822  -2.884468      11.29098 
1 1 1 16 14 23 o 43.77271 9.270715  20.30823       6.510911  28.98405       13.02182  11.63240       13.02182  51.27420 12.73883  36.27122 13.47245  15.00298       18.54143 
1 1 1 16 14 24 o 60.57850 11.24915  39.84096       13.11876  39.84096       13.11876  ?              ?         60.57850 11.24915  ?        ?         ?              ?        
1 1 1 16 14 25 o 60.45174 11.42741  40.06715       13.31263  40.06715       13.31263  ?              ?         60.45174 11.42741  ?        ?         ?              ?        
1 1 1 16 14 26 o 43.47805 14.13414  21.22912       14.05581  21.22912       14.05581  ?              ?         43.47805 14.13414  ?        ?         ?              ?        
1 1 1 16 14 27 o 50.09659 14.73493  29.53336       15.73605  29.53336       15.73605  ?              ?         50.09659 14.73493  ?        ?         ?              ?        
1 1 1 16 14 28 o 110.7095 6.610740  126.6316       14.63743  126.6316       14.63743  ?              ?         110.7095 6.610740  ?        ?         ?              ?        
1 1 1 16 14 29 o 70.60086 14.43475  60.03609       19.67814  60.03609       19.67814  ?              ?         70.60086 14.43475  ?        ?         ?              ?        
1 1 1 16 14 30 o 51.41985 15.79503  34.15401       17.80403  34.15401       17.80403  ?              ?         51.41985 15.79503  ?        ?         ?              ?        
1 1 1 16 14 31 o 45.17471 17.76147  26.46370       23.45867  26.46370       23.45867  ?              ?         45.17471 17.76147  ?        ?         ?              ?        
1 1 1 16 15 0  o 104.0617 3.173706  108.6660       6.591691  108.6660       6.591691  108.6660       6.591691  104.0617 3.173706  104.0617 3.173706  0.000000       0.000000 
1 1 1 16 15 1  o 75.22159 2.081092  56.65947       2.213387  58.00043       4.426773  55.31851       4.426773  76.11293 2.908030  74.33025 2.977774  1.782677       4.162184 
1 1 1 16 15 2  o 79.13338 1.876936  63.33195       2.067982  76.09526       4.135963  50.56861       4.135963  87.19781 2.371598  71.06894 2.909825  16.12888       3.753872 
1 1 1 16 15 3  o 227.9952 1.614121  520.3559       5.202266  537.8368       10.40453  502.8750       10.40453  231.8288 2.244012  224.1616 2.320766  7.667221       3.228242 
1 1 1 16 15 4  o 195.6749 1.531134  383.4005       4.232900  363.8355       8.465800  402.9656       8.465800  190.6756 2.219949  200.6743 2.109338  -9.998749      3.062267 
1 1 1 16 15 5  o 287.2693 1.829474  826.1102       7.431809  838.3727       14.86362  813.8477       14.86362  289.4037 2.567973  285.1350 2.606417  4.268677       3.658948 
1 1 1 16 15 6  o 102.0800 1.872156  104.4331       2.698070  97.38901       5.396140  111.4771       5.396140  98.62969 2.735556  105.5302 2.556680  -6.900543      3.744313 
1 1 1 16 15 7  o 342.1069 2.087306  1172.029       10.09757  1152.318       20.19513  1191.739       20.19513  339.2261 2.976648  344.9876 2.926936  -5.761505      4.174612 
1 1 1 16 15 8  o 110.1644 1.701493  121.5101       2.649601  117.1964       5.299203  125.8238       5.299203  108.2066 2.448652  112.1222 2.363137  -3.915680      3.402986 
1 1 1 16 15 9  o 241.0180 1.758695  581.4906       5.993915  591.0873       11.98783  571.8939       11.98783  243.0089 2.466542  239.0271 2.507630  3.981750       3.517391 
1 1 1 16 15 10 o 243.6703 1.732971  594.9487       5.961604  554.7684       11.92321  635.1289       11.92321  235.4256 2.532267  251.9151 2.366513  -16.48959      3.465943 
1 1 1 16 15 11 o 203.4263 1.674347  414.3072       4.814519  399.2820       9.629039  429.3324       9.629039  199.7333 2.410474  207.1194 2.324515  -7.386063      3.348694 
1 1 1 16 15 12 o 70.17238 2.621370  50.18087       2.536509  62.94419       5.073017  37.41754       5.073017  79.26665 3.199970  61.07812 4.152893  18.18853       5.242741 
1 1 1 16 15 13 o 30.59737 4.782485  9.758288       2.084138  13.15107       4.168275  6.365506       4.168275  36.15287 5.764791  25.04186 7.632551  11.11101       9.564970 
1 1 1 16 15 14 o 131.2172 1.745235  172.6442       3.231221  186.0861       6.462442  159.2023       6.462442  136.3392 2.369988  126.0952 2.562526  10.24400       3.490470 
1 1 1 16 15 15 o 256.0687 2.034418  656.8427       7.367185  651.6727       14.73437  662.0127       14.73437  255.0592 2.888421  257.0782 2.865737  -2.018967      4.068835 
1 1 1 16 15 16 o 187.5315 1.787376  352.4616       4.733739  331.1032       9.467479  373.8200       9.467479  181.8368 2.603289  193.2261 2.449845  -11.38924      3.574752 
1 1 1 16 15 17 o 153.0790 2.503224  235.1683       5.412295  248.7717       10.82459  221.5649       10.82459  157.5223 3.435892  148.6357 3.641315  8.886566       5.006449 
1 1 1 16 15 18 o 105.4533 4.042476  112.1072       6.026228  115.7747       12.05246  108.4398       12.05246  107.1922 5.621890  103.7144 5.810405  3.477783       8.084952 
1 1 1 16 15 19 o 238.8158 2.402000  572.2171       8.110365  557.3534       16.22073  587.0806       16.22073  235.7038 3.440914  241.9277 3.352392  -6.223892      4.804000 
1 1 1 16 15 20 o 40.60138 9.124795  17.06085       5.945447  20.22745       11.89089  13.89425       11.89089  43.48124 12.81502  37.72153 12.99318  5.759712       18.24959 
1 1 1 16 15 21 o 172.3456 3.314377  299.1788       8.078053  301.5376       16.15611  296.8200       16.15611  173.0299 4.668589  171.6612 4.705812  1.368637       6.628754 
1 1 1 16 15 22 o 107.0406 5.112852  117.0510       7.722619  108.2459       15.44524  125.8561       15.44524  102.9276 7.502961  111.1535 6.947704  -8.225922      10.22570 
1 1 1 16 15 23 o 58.03360 11.20137  36.54511       12.53714  36.54511       12.53714  ?              ?         58.03360 11.20137  ?        ?         ?              ?        
1 1 1 16 15 24 o 70.64770 8.735787  51.86110       12.34327  51.86110       12.34327  ?              ?         70.64770 8.735787  ?        ?         ?              ?        
1 1 1 16 15 25 o 67.27363 10.61486  48.17751       14.28200  48.17751       14.28200  ?              ?         67.27363 10.61486  ?        ?         ?              ?        
1 1 1 16 15 26 o 72.50002 9.782799  55.73857       14.18506  55.73857       14.18506  ?              ?         72.50002 9.782799  ?        ?         ?              ?        
1 1 1 16 15 27 o 39.82888 14.80689  16.44692       15.73605  16.44692       15.73605  ?              ?         39.82888 14.80689  ?        ?         ?              ?        
1 1 1 16 15 28 o 60.80402 13.74051  44.10617       16.31767  44.10617       16.31767  ?              ?         60.80402 13.74051  ?        ?         ?              ?        
1 1 1 16 15 29 o 47.68779 16.10830  28.79018       18.25640  28.79018       18.25640  ?              ?         47.68779 16.10830  ?        ?         ?              ?        
1 1 1 16 15 30 o 80.40976 14.36105  79.22955       22.26311  79.22955       22.26311  ?              ?         80.40976 14.36105  ?        ?         ?              ?        
1 1 1 16 15 31 o 27.92433 13.42644  -18.61184      21.90768  -18.61184      21.90768  ?              ?         27.92433 13.42644  ?        ?         ?              ?        
1 1 1 16 16 0  o 232.0410 3.343607  539.2262       15.50986  539.2262       15.50986  539.2262       15.50986  232.0410 3.343607  232.0410 3.343607  0.000000       0.000000 
1 1 1 16 16 1  o 142.5131 1.443998  204.0840       2.891943  230.4507       5.783886  177.7172       5.783886  151.7638 1.905555  133.2625 2.170110  18.50128       2.887996 
1 1 1 16 16 2  o 110.2918 1.693816  122.0109       2.633445  110.7340       5.266891  133.2879       5.266891  105.1795 2.503763  115.4042 2.281933  -10.22466      3.387631 
1 1 1 16 16 3  o 71.94765 2.303135  51.86110       2.342635  53.41209       4.685271  50.31011       4.685271  73.02551 3.207969  70.86979 3.305549  2.155716       4.606270 
1 1 1 16 16 4  o 137.6209 1.536017  189.5596       2.988880  193.9379       5.977760  185.1813       5.977760  139.2117 2.147004  136.0302 2.197217  3.181427       3.072034 
1 1 1 16 16 5  o 70.70190 2.424036  50.08393       2.423416  51.02098       4.846832  49.14688       4.846832  71.36459 3.395824  70.03923 3.460084  1.325356       4.848072 
1 1 1 16 16 6  o 150.1147 1.484718  225.5716       3.150441  233.6819       6.300881  217.4612       6.300881  152.8161 2.061589  147.4133 2.137148  5.402786       2.969436 
1 1 1 16 16 7  o 110.4016 1.877465  122.6572       2.908099  104.9178       5.816198  140.3966       5.816198  102.3675 2.840842  118.4356 2.455427  -16.06808      3.754930 
1 1 1 16 16 8  o 26.61484 5.782436  6.850189       2.520353  3.457407       5.040706  10.24297       5.040706  21.96406 8.330233  31.26562 8.022062  -9.301563      11.56487 
1 1 1 16 16 9  f 333.5838 1.914832  1114.190       9.031263  1086.337       18.06253  1142.043       18.06253  329.4090 2.741657  337.7586 2.673881  -8.349640      3.829664 
1 1 1 16 16 10 o 231.7992 2.075479  538.2084       6.801721  523.2318       13.60344  553.1851       13.60344  228.5687 2.975788  235.0298 2.893983  -6.461060      4.150958 
1 1 1 16 16 11 o 198.1370 1.707569  393.1427       4.782208  378.3760       9.564416  407.9094       9.564416  194.4106 2.459850  201.8634 2.369032  -7.452774      3.415139 
1 1 1 16 16 12 o 230.1544 1.767877  530.5019       5.751574  549.0491       11.50315  511.9547       11.50315  234.1837 2.456009  226.1251 2.543536  8.058609       3.535754 
1 1 1 16 16 13 o 114.8461 1.801297  132.1085       2.924255  127.4717       5.848510  136.7453       5.848510  112.8274 2.591795  116.8648 2.502255  -4.037415      3.602594 
1 1 1 16 16 14 o 181.3453 1.776523  329.2938       4.556022  331.3618       9.112044  327.2258       9.112044  181.9155 2.504472  180.7752 2.520270  1.140335       3.553046 
1 1 1 16 16 15 o 165.6931 1.709964  274.8800       4.006714  272.0042       8.013429  277.7558       8.013429  164.8253 2.430886  166.5609 2.405555  -1.735596      3.419927 
1 1 1 16 16 16 o 58.74739 3.652415  34.81641       3.021192  31.08435       6.042384  38.54847       6.042384  55.57103 5.436632  61.92376 4.878891  -6.352730      7.304830 
1 1 1 16 16 17 o 90.49075 3.675861  82.83236       4.669115  94.38398       9.338230  71.28075       9.338230  96.87351 4.819806  84.10799 5.551333  12.76552       7.351723 
1 1 1 16 16 18 o 157.1877 2.704051  248.0932       6.010072  253.1662       12.02014  243.0201       12.02014  158.8014 3.784647  155.5740 3.863159  3.227371       5.408101 
1 1 1 16 16 19 o 77.18096 5.447254  60.63387       5.945447  60.00378       11.89089  61.26396       11.89089  76.77277 7.744214  77.58915 7.662730  -0.8163757     10.89451 
1 1 1 16 16 20 o 65.47063 7.838273  45.46328       7.027907  38.74234       14.05581  52.18422       14.05581  59.83650 12.16812  71.10474 9.883878  -11.26824      15.67655 
1 1 1 16 16 21 o 183.2932 3.095042  339.1490       7.997272  308.1616       15.99454  370.1364       15.99454  174.8402 4.574047  191.7461 4.170761  -16.90594      6.190085 
1 1 1 16 16 22 o 50.71326 11.45210  28.14394       11.34159  28.14394       11.34159  ?              ?         50.71326 11.45210  ?        ?         ?              ?        
1 1 1 16 16 23 o 35.96591 13.13640  12.24633       12.31095  12.24633       12.31095  ?              ?         35.96591 13.13640  ?        ?         ?              ?        
1 1 1 16 16 24 o 70.02025 6.717813  51.58645       6.624004  56.80487       13.24801  46.36803       13.24801  73.74661 8.982114  66.29388 9.991879  7.452736       13.43563 
1 1 1 16 16 25 o 33.45043 13.73728  6.785565       14.73437  6.785565       14.73437  ?              ?         33.45043 13.73728  ?        ?         ?              ?        
1 1 1 16 16 26 f 159.4559 4.556662  261.6805       10.27528  259.8225       20.55057  263.5384       20.55057  158.8734 6.467595  160.0385 6.420506  -1.165192      9.113324 
1 1 1 16 16 27 o 62.10095 14.72205  46.88502       18.03021  46.88502       18.03021  ?              ?         62.10095 14.72205  ?        ?         ?              ?        
1 1 1 16 16 28 o 62.04702 13.91159  46.36803       16.83466  46.36803       16.83466  ?              ?         62.04702 13.91159  ?        ?         ?              ?        
1 1 1 16 16 29 o 32.42221 14.63902  -0.8401176     20.16282  -0.8401176     20.16282  ?              ?         32.42221 14.63902  ?        ?         ?              ?        
1 1 1 16 16 30 o 34.55871 15.68199  2.067982       23.42635  2.067982       23.42635  ?              ?         34.55871 15.68199  ?        ?         ?              ?        
1 1 1 16 17 0  o 172.7249 2.929581  298.7910       10.11372  298.7910       10.11372  298.7910       10.11372  172.7249 2.929581  172.7249 2.929581  0.000000       0.000000 
1 1 1 16 17 1  o 145.8011 1.614962  212.8244       3.328158  204.7625       6.656316  220.8863       6.656316  143.0365 2.326790  148.5658 2.240191  -5.529373      3.229924 
1 1 1 16 17 2  o 183.8878 1.515917  338.3897       3.942090  341.8309       7.884180  334.9484       7.884180  184.8235 2.132894  182.9521 2.154711  1.871384       3.031834 
1 1 1 16 17 3  o 173.7403 1.499889  302.1515       3.683592  291.4885       7.367185  312.8145       7.367185  170.6716 2.158292  176.8090 2.083374  -6.137344      2.999779 
1 1 1 16 17 4  o 143.4228 1.506252  205.9096       3.053504  198.1385       6.107008  213.6807       6.107008  140.7137 2.170012  146.1320 2.089552  -5.418320      3.012505 
1 1 1 16 17 5  o 85.85280 2.170852  73.84956       2.633445  70.31138       5.266891  77.38776       5.266891  83.79218 3.142829  87.91341 2.995499  -4.121231      4.341703 
1 1 1 16 17 6  f 117.4875 1.730992  138.1670       2.875787  135.8729       5.751574  140.4612       5.751574  116.5111 2.468251  118.4638 2.427565  -1.952698      3.461984 
1 1 1 16 17 7  o 180.4986 1.462071  326.0302       3.732061  328.3890       7.464121  323.6714       7.464121  181.1520 2.060182  179.8452 2.075152  1.306808       2.924142 
1 1 1 16 17 8  f 181.1157 1.634031  328.3890       4.184432  336.3055       8.368864  320.4725       8.368864  183.3012 2.282817  178.9302 2.338583  4.370956       3.268061 
1 1 1 16 17 9  o 191.1558 1.566450  365.8389       4.232900  353.6572       8.465800  378.0206       8.465800  187.9695 2.251908  194.3421 2.178066  -6.372650      3.132900 
1 1 1 16 17 10 o 61.17437 2.855802  38.01532       2.423416  46.49727       4.846832  29.53336       4.846832  68.10698 3.558249  54.24177 4.467804  13.86521       5.711604 
1 1 1 16 17 11 o 170.5249 1.728443  291.1331       4.168275  290.2283       8.336551  292.0378       8.336551  170.2596 2.448188  170.7902 2.440582  -0.5305634     3.456887 
1 1 1 16 17 12 o 83.57730 2.151389  70.10136       2.536509  75.80446       5.073017  64.39825       5.073017  86.98918 2.915890  80.16543 3.164093  6.823753       4.302778 
1 1 1 16 17 13 o 82.58331 2.223798  68.55035       2.584977  76.19220       5.169954  60.90853       5.169954  87.21006 2.964081  77.95657 3.315920  9.253494       4.447595 
1 1 1 16 17 14 o 154.0950 1.950139  237.8663       4.249056  243.0201       8.498112  232.7126       8.498112  155.7673 2.727823  152.4227 2.787679  3.344559       3.900278 
1 1 1 16 17 15 o 38.61021 4.207137  15.04134       2.294167  15.92992       4.588334  14.15275       4.588334  39.76092 5.769905  37.45950 6.124394  2.301422       8.414274 
1 1 1 16 17 16 o 141.8044 2.046420  201.5313       4.103651  198.8494       8.207302  204.2132       8.207302  140.8587 2.913309  142.7500 2.874712  -1.891266      4.092840 
1 1 1 16 17 17 o 196.2794 2.450359  386.5349       6.801721  387.3265       13.60344  385.7433       13.60344  196.4810 3.461769  196.0777 3.468890  0.4033203      4.900719 
1 1 1 16 17 18 o 58.67650 5.930826  35.28494       4.895300  31.18129       9.790600  39.38859       9.790600  55.17966 8.871568  62.17334 7.873632  -6.993687      11.86165 
1 1 1 16 17 19 o 90.46461 4.708763  83.18779       6.010072  89.66639       12.02014  76.70919       12.02014  94.04535 6.390611  86.88387 6.917362  7.161476       9.417526 
1 1 1 16 17 20 o 67.51808 8.470075  50.27780       7.657995  68.30801       15.31599  32.24759       15.31599  81.26543 9.423436  53.77074 14.07720  27.49468       16.94015 
1 1 1 16 17 21 o 72.00647 6.416519  53.73521       6.527067  50.95636       13.05413  56.51406       13.05413  70.07688 9.314152  73.93605 8.827991  -3.859169      12.83304 
1 1 1 16 17 22 o 75.29037 8.948152  58.96979       13.47419  58.96979       13.47419  ?              ?         75.29037 8.948152  ?        ?         ?              ?        
1 1 1 16 17 23 o 31.44856 12.50923  6.882501       11.76165  6.882501       11.76165  ?              ?         31.44856 12.50923  ?        ?         ?              ?        
1 1 1 16 17 24 o 171.1682 3.442515  297.6440       8.320395  278.8544       16.64079  316.4335       16.64079  165.6796 5.021981  176.6568 4.709921  -10.97725      6.885031 
1 1 1 16 17 25 o 61.39900 14.17075  44.26773       17.06085  44.26773       17.06085  ?              ?         61.39900 14.17075  ?        ?         ?              ?        
1 1 1 16 17 26 o 41.17662 14.93874  18.90265       15.89761  18.90265       15.89761  ?              ?         41.17662 14.93874  ?        ?         ?              ?        
1 1 1 16 17 27 o 40.08140 15.51342  16.93160       17.73941  16.93160       17.73941  ?              ?         40.08140 15.51342  ?        ?         ?              ?        
1 1 1 16 17 28 o 28.22763 12.79902  -3.198909      15.57449  -3.198909      15.57449  ?              ?         28.22763 12.79902  ?        ?         ?              ?        
1 1 1 16 17 29 o 63.35440 17.31248  55.51238       22.55393  55.51238       22.55393  ?              ?         63.35440 17.31248  ?        ?         ?              ?        
1 1 1 16 18 0  o 20.00370 11.40810  5.363828       7.044063  5.363828       7.044063  5.363828       7.044063  20.00370 11.40810  20.00370 11.40810  0.000000       0.000000 
1 1 1 16 18 1  o 171.0795 1.489371  292.9264       3.602812  286.6740       7.205624  299.1788       7.205624  169.2522 2.128665  172.9068 2.083672  -3.654694      2.978742 
1 1 1 16 18 2  o 271.2366 1.617401  736.3469       6.203945  742.9224       12.40789  729.7713       12.40789  272.4488 2.277105  270.0245 2.297549  2.424286       3.234802 
1 1 1 16 18 3  o 95.48686 1.962116  91.29816       2.649601  90.92657       5.299203  91.66975       5.299203  95.29227 2.780500  95.68144 2.769191  -0.3891678     3.924232 
1 1 1 16 18 4  o 69.12268 2.681654  47.95133       2.617289  44.84935       5.234579  51.05330       5.234579  66.87886 3.913478  71.36650 3.667392  -4.487640      5.363308 
1 1 1 16 18 5  o 128.8631 1.604633  166.2140       2.924255  165.3739       5.848510  167.0542       5.848510  128.5372 2.275028  129.1891 2.263547  -0.6519470     3.209267 
1 1 1 16 18 6  o 164.5598 1.530991  271.4711       3.554343  293.2333       7.108687  249.7088       7.108687  171.1721 2.076474  157.9475 2.250332  13.22455       3.061983 
1 1 1 16 18 7  o 125.3956 1.686203  157.4574       2.988880  162.9505       5.977760  151.9643       5.977760  127.5859 2.342640  123.2053 2.425934  4.380600       3.372405 
1 1 1 16 18 8  o 89.70644 2.179594  80.66744       2.762694  76.77382       5.525389  84.56107       5.525389  87.53624 3.156058  91.87665 3.006960  -4.340408      4.359187 
1 1 1 16 18 9  o 85.84013 1.895169  73.93034       2.294167  80.32816       4.588334  67.53252       4.588334  89.56672 2.561406  82.11354 2.793896  7.453178       3.790337 
1 1 1 16 18 10 o 120.4855 1.739063  145.5665       2.956567  134.3219       5.913135  156.8112       5.913135  115.8191 2.552745  125.1519 2.362383  -9.332787      3.478126 
1 1 1 16 18 11 o 113.9110 1.871370  130.2182       3.005036  118.2304       6.010072  142.2061       6.010072  108.6490 2.765819  119.1729 2.521577  -10.52386      3.742740 
1 1 1 16 18 12 o 109.2605 1.905925  119.6844       2.940411  127.3748       5.880823  111.9941       5.880823  112.7798 2.607215  105.7413 2.780761  7.038498       3.811850 
1 1 1 16 18 13 o 58.54234 3.387581  34.52560       2.795006  31.24591       5.590013  37.80529       5.590013  55.74121 5.014255  61.34347 4.556323  -5.602253      6.775163 
1 1 1 16 18 14 o 69.48257 2.419623  48.45217       2.374948  51.08561       4.749896  45.81872       4.749896  71.37762 3.327301  67.58754 3.513884  3.790077       4.839247 
1 1 1 16 18 15 o 19.73729 5.727099  1.211708       2.584977  2.681914       5.169954  -0.2584977     5.169954  21.17089 8.333613  18.30368 7.858088  2.867212       11.45420 
1 1 1 16 18 16 o 154.0989 2.068540  238.0602       4.507554  241.6631       9.015107  234.4574       9.015107  155.2679 2.903082  152.9299 2.947465  2.337997       4.137081 
1 1 1 16 18 17 o 94.93997 3.997649  91.07198       5.363828  87.24298       10.72766  94.90097       10.72766  92.92343 5.772309  96.95650 5.532200  -4.033073      7.995298 
1 1 1 16 18 18 o 86.94292 4.417885  76.96770       5.396140  87.01678       10.79228  66.91860       10.79228  92.72205 5.819695  81.16378 6.648458  11.55827       8.835771 
1 1 1 16 18 19 o 252.9627 2.625248  643.5462       9.386698  667.5380       18.77340  619.5544       18.77340  257.7049 3.642422  248.2205 3.781596  9.484329       5.250495 
1 1 1 16 18 20 o 58.54565 8.527084  35.38188       9.984474  35.38188       9.984474  ?              ?         58.54565 8.527084  ?        ?         ?              ?        
1 1 1 16 18 21 o 182.6786 3.578856  338.1635       9.241293  350.2644       18.48259  326.0625       18.48259  185.9907 4.968687  179.3665 5.152184  6.624146       7.157713 
1 1 1 16 18 22 o 79.99378 8.179666  66.33698       13.08645  66.33698       13.08645  ?              ?         79.99378 8.179666  ?        ?         ?              ?        
1 1 1 16 18 23 f 124.5109 4.104333  159.0407       7.173312  137.1653       14.34662  180.9161       14.34662  115.7264 6.198510  133.2954 5.381514  -17.56904      8.208667 
1 1 1 16 18 24 o 20.64371 10.16062  -26.65758      14.54050  -26.65758      14.54050  ?              ?         20.64371 10.16062  ?        ?         ?              ?        
1 1 1 16 18 25 o 30.32117 13.13787  1.971045       14.70206  1.971045       14.70206  ?              ?         30.32117 13.13787  ?        ?         ?              ?        
1 1 1 16 18 26 o 29.80548 13.28656  -1.260176      16.12379  -1.260176      16.12379  ?              ?         29.80548 13.28656  ?        ?         ?              ?        
1 1 1 16 18 27 o 79.83674 11.51453  71.99161       18.38565  71.99161       18.38565  ?              ?         79.83674 11.51453  ?        ?         ?              ?        
1 1 1 16 18 28 o 48.59443 15.12480  30.40579       16.25304  30.40579       16.25304  ?              ?         48.59443 15.12480  ?        ?         ?              ?        
1 1 1 16 18 29 o 25.61535 12.54285  -28.59631      21.64918  -28.59631      21.64918  ?              ?         25.61535 12.54285  ?        ?         ?              ?        
1 1 1 16 19 0  o 132.1864 3.476433  175.2937       9.176668  175.2937       9.176668  175.2937       9.176668  132.1864 3.476433  132.1864 3.476433  0.000000       0.000000 
1 1 1 16 19 1  o 101.3762 1.883849  102.9790       2.698070  108.3428       5.396140  97.61520       5.396140  104.0217 2.593758  98.73065 2.732758  5.291016       3.767698 
1 1 1 16 19 2  o 85.35666 2.315582  73.00945       2.795006  73.99497       5.590013  72.02392       5.590013  85.93395 3.252506  84.77936 3.296801  1.154594       4.631165 
1 1 1 16 19 3  o 42.33693 4.406306  18.07868       2.633445  16.83466       5.266891  19.32270       5.266891  40.86774 6.443824  43.80612 6.011592  -2.938381      8.812612 
1 1 1 16 19 4  o 185.8645 1.519717  345.9992       3.990559  328.0336       7.981117  363.9648       7.981117  181.0316 2.204344  190.6975 2.092612  -9.665955      3.039434 
1 1 1 16 19 5  o 69.77815 2.934198  49.43769       2.843475  38.74234       5.686950  60.13303       5.686950  62.11433 4.577809  77.44197 3.671749  -15.32764      5.868396 
1 1 1 16 19 6  o 57.88839 3.646124  33.78242       2.972723  30.27654       5.945447  37.28830       5.945447  54.86026 5.418720  60.91653 4.879995  -6.056271      7.292248 
1 1 1 16 19 7  o 43.90609 4.325542  19.98511       2.552665  15.08980       5.105330  24.88040       5.105330  38.06744 6.964817  49.74474 5.131528  -11.67730      8.651084 
1 1 1 16 19 8  o 122.8324 2.159949  151.2696       3.748217  159.1700       7.496434  143.3693       7.496434  126.0483 2.973637  119.6165 3.133529  6.431801       4.319899 
1 1 1 16 19 9  o 22.36144 5.868427  3.925934       2.471884  4.200588       4.943769  3.651280       4.943769  22.69766 8.321170  22.02522 8.277188  0.6724453      11.73685 
1 1 1 16 19 10 o 197.2329 1.697245  389.5076       4.733739  395.1783       9.467479  383.8368       9.467479  198.6705 2.382708  195.7953 2.417697  2.875183       3.394490 
1 1 1 16 19 11 o 93.47606 2.273874  87.59840       3.005036  85.11037       6.010072  90.08646       6.010072  92.14522 3.261196  94.80690 3.169639  -2.661682      4.547748 
1 1 1 16 19 12 o 205.7059 1.462919  424.0332       4.249056  396.5032       8.498112  451.5632       8.498112  199.0143 2.135051  212.3975 2.000521  -13.38321      2.925838 
1 1 1 16 19 13 o 62.74326 3.190152  39.76018       2.811163  34.41251       5.622325  45.10785       5.622325  58.48171 4.806909  67.00481 4.195464  -8.523102      6.380304 
1 1 1 16 19 14 o 77.28419 2.516058  59.98763       2.746538  56.54638       5.493076  63.42887       5.493076  75.05783 3.659229  79.51054 3.454307  -4.452713      5.032116 
1 1 1 16 19 15 o 93.75040 2.543452  88.43853       3.360470  79.97273       6.720941  96.90432       6.720941  89.23533 3.765851  98.26547 3.419787  -9.030144      5.086903 
1 1 1 16 19 16 o 116.1084 2.607392  135.4043       4.281368  134.8712       8.562737  135.9375       8.562737  115.8788 3.694694  116.3380 3.680111  -0.4591827     5.214785 
1 1 1 16 19 17 o 210.7046 2.055089  445.4239       6.123165  452.6941       12.24633  438.1536       12.24633  212.4298 2.882441  208.9794 2.930033  3.450439       4.110178 
1 1 1 16 19 18 o 58.74814 7.631919  37.11058       6.107008  37.77298       12.21402  36.44818       12.21402  59.31673 10.68549  58.17954 10.89977  1.137192       15.26384 
1 1 1 16 19 19 o 71.88856 7.555997  55.62547       7.334872  67.82333       14.66974  43.42761       14.66974  80.83591 9.073780  62.94120 12.08465  17.89471       15.11199 
1 1 1 16 19 20 f 159.5557 3.174680  258.1261       7.124843  288.7096       14.24969  227.5426       14.24969  169.1396 4.212403  149.9717 4.750792  19.16791       6.349359 
1 1 1 16 19 21 o 47.58917 13.00826  25.65590       12.73101  25.65590       12.73101  ?              ?         47.58917 13.00826  ?        ?         ?              ?        
1 1 1 16 19 22 o 89.19644 7.227067  82.16996       12.89257  82.16996       12.89257  ?              ?         89.19644 7.227067  ?        ?         ?              ?        
1 1 1 16 19 23 o 39.14842 14.78825  15.25136       15.83298  15.25136       15.83298  ?              ?         39.14842 14.78825  ?        ?         ?              ?        
1 1 1 16 19 24 o 29.43750 12.67912  2.164918       13.53882  2.164918       13.53882  ?              ?         29.43750 12.67912  ?        ?         ?              ?        
1 1 1 16 19 25 o 31.59954 13.60452  3.586656       15.57449  3.586656       15.57449  ?              ?         31.59954 13.60452  ?        ?         ?              ?        
1 1 1 16 19 26 o 82.57206 11.62225  77.09695       19.19345  77.09695       19.19345  ?              ?         82.57206 11.62225  ?        ?         ?              ?        
1 1 1 16 19 27 o 90.64453 9.232618  89.40790       16.73773  89.40790       16.73773  ?              ?         90.64453 9.232618  ?        ?         ?              ?        
1 1 1 16 19 28 o 42.93607 16.83641  23.87873       21.03525  23.87873       21.03525  ?              ?         42.93607 16.83641  ?        ?         ?              ?        
1 1 1 16 20 0  o 102.7001 3.755015  106.0487       7.690307  106.0487       7.690307  106.0487       7.690307  102.7001 3.755015  102.7001 3.755015  0.000000       0.000000 
1 1 1 16 20 1  o 283.1122 1.731308  802.5869       6.930970  817.1759       13.86194  787.9979       13.86194  285.6888 2.426056  280.5357 2.470619  5.153046       3.462616 
1 1 1 16 20 2  o 172.4289 1.562534  298.3225       3.796685  269.3223       7.593370  327.3228       7.593370  164.0196 2.314775  180.8382 2.099492  -16.81866      3.125068 
1 1 1 16 20 3  o 98.19315 2.245791  96.62967       3.118129  98.64919       6.236257  94.61015       6.236257  99.22149 3.142594  97.16482 3.209113  2.056671       4.491581 
1 1 1 16 20 4  o 141.9449 1.730519  201.7413       3.473563  198.7524       6.947125  204.7302       6.947125  140.8920 2.465408  142.9977 2.429104  -2.105667      3.461038 
1 1 1 16 20 5  o 131.9042 1.697587  174.1951       3.166597  175.7461       6.333194  172.6442       6.333194  132.4921 2.390027  131.3163 2.411428  1.175858       3.395175 
1 1 1 16 20 6  o 106.5892 2.304525  113.8682       3.473563  115.5162       6.947125  112.2203       6.947125  107.3622 3.235369  105.8161 3.282640  1.546051       4.609050 
1 1 1 16 20 7  o 111.6813 2.058026  125.0321       3.247378  131.3168       6.494755  118.7474       6.494755  114.4950 2.836262  108.8676 2.982869  5.627373       4.116052 
1 1 1 16 20 8  o 77.91522 2.677625  61.03778       2.940411  55.25388       5.880823  66.82166       5.880823  74.20357 3.962629  81.62688 3.602259  -7.423309      5.355249 
1 1 1 16 20 9  f 48.66933 3.599080  23.86257       2.471884  22.06924       4.943769  25.65590       4.943769  46.82697 5.278762  50.51169 4.893688  -3.684719      7.198160 
1 1 1 16 20 10 o 143.3351 1.618480  205.7642       3.279690  211.8389       6.559380  199.6895       6.559380  145.4542 2.254792  141.2161 2.322461  4.238083       3.236961 
1 1 1 16 20 11 o 162.8463 1.641715  265.5902       3.780529  261.5351       7.561058  269.6454       7.561058  161.6012 2.339418  164.0914 2.303916  -2.490189      3.283429 
1 1 1 16 20 12 o 81.84311 2.500959  67.25788       2.891943  70.63451       5.783886  63.88124       5.783886  83.90598 3.446647  79.78025 3.624886  4.125725       5.001917 
1 1 1 16 20 13 o 69.73639 3.039084  49.16303       2.972723  41.97356       5.945447  56.35250       5.945447  64.58163 4.603048  74.89114 3.969393  -10.30950      6.078169 
1 1 1 16 20 14 o 84.47392 2.691250  71.68464       3.215065  71.92699       6.430130  71.44231       6.430130  84.61736 3.799534  84.33048 3.812459  0.2868805      5.382499 
1 1 1 16 20 15 o 79.81636 2.622446  64.07513       2.956567  60.45616       5.913135  67.69409       5.913135  77.54930 3.812500  82.08341 3.601906  -4.534111      5.244892 
1 1 1 16 20 16 o 36.76671 8.407759  13.68422       5.137642  8.788922       10.27528  18.57952       10.27528  32.12212 11.96038  41.41130 11.81994  -9.289177      16.81552 
1 1 1 16 20 17 o 133.2261 2.783833  178.8966       5.234579  191.8376       10.46916  165.9555       10.46916  138.0829 3.790895  128.3694 4.077748  9.713577       5.567667 
1 1 1 16 20 18 o 78.67558 7.442625  67.98489       7.577214  92.67142       15.15443  43.29836       15.15443  94.81025 7.991978  62.54090 12.55782  32.26935       14.88525 
1 1 1 16 20 19 o 100.9018 5.664923  105.2894       8.078053  100.9110       16.15611  109.6677       16.15611  98.73222 8.181782  103.0714 7.837338  -4.339172      11.32985 
1 1 1 16 20 20 o 86.72662 5.959726  78.45405       7.302560  74.64121       14.60512  82.26690       14.60512  84.52842 8.639177  88.92481 8.212062  -4.396393      11.91945 
1 1 1 16 20 21 o 56.31326 13.28221  36.41587       14.73437  36.41587       14.73437  ?              ?         56.31326 13.28221  ?        ?         ?              ?        
1 1 1 16 20 22 o 36.44127 13.89548  12.50483       14.08813  12.50483       14.08813  ?              ?         36.44127 13.89548  ?        ?         ?              ?        
1 1 1 16 20 23 o 23.82620 11.15462  -9.822913      13.24801  -9.822913      13.24801  ?              ?         23.82620 11.15462  ?        ?         ?              ?        
1 1 1 16 20 24 o 54.78556 13.86960  36.22199       15.21905  36.22199       15.21905  ?              ?         54.78556 13.86960  ?        ?         ?              ?        
1 1 1 16 20 25 o 56.16297 15.95970  40.87495       18.77340  40.87495       18.77340  ?              ?         56.16297 15.95970  ?        ?         ?              ?        
1 1 1 16 20 26 o 51.36617 15.53868  34.25095       17.31935  34.25095       17.31935  ?              ?         51.36617 15.53868  ?        ?         ?              ?        
1 1 1 16 20 27 o 39.31141 15.30526  18.28871       17.31935  18.28871       17.31935  ?              ?         39.31141 15.30526  ?        ?         ?              ?        
1 1 1 16 21 0  f 117.3461 3.739451  138.3286       8.756610  138.3286       8.756610  138.3286       8.756610  117.3461 3.739451  117.3461 3.739451  0.000000       0.000000 
1 1 1 16 21 1  o 118.5028 1.919105  140.6874       3.215065  136.3899       6.430130  144.9849       6.430130  116.6895 2.755230  120.3161 2.672183  -3.626518      3.838210 
1 1 1 16 21 2  o 80.80618 2.579417  65.59380       2.940411  70.89300       5.880823  60.29459       5.880823  84.08514 3.496945  77.52723 3.792747  6.557915       5.158833 
1 1 1 16 21 3  o 90.76828 2.135315  82.76773       2.730382  74.38271       5.460764  91.15276       5.460764  86.14937 3.169358  95.38720 2.862420  -9.237831      4.270629 
1 1 1 16 21 4  o 85.83783 2.448903  73.88187       2.972723  74.47965       5.945447  73.28410       5.945447  86.18604 3.449194  85.48963 3.477292  0.6964035      4.897805 
1 1 1 16 21 5  o 135.6367 1.701486  184.2281       3.263534  181.6270       6.527067  186.8292       6.527067  134.6778 2.423215  136.5956 2.389195  -1.917725      3.402973 
1 1 1 16 21 6  o 199.2557 1.645535  397.5534       4.636803  401.2531       9.273605  393.8536       9.273605  200.1841 2.316269  198.3273 2.337955  1.856796       3.291069 
1 1 1 16 21 7  f 50.07276 4.042906  25.30046       2.859631  23.91104       5.719262  26.68989       5.719262  48.68535 5.873699  51.46017 5.556980  -2.774815      8.085813 
1 1 1 16 21 8  o 130.3395 1.868030  170.2692       3.441251  163.4998       6.882501  177.0386       6.882501  127.7427 2.693893  132.9363 2.588646  -5.193680      3.736060 
1 1 1 16 21 9  o 55.26885 3.445088  30.82585       2.681914  27.65925       5.363828  33.99245       5.363828  52.40413 5.117753  58.13357 4.613365  -5.729443      6.890177 
1 1 1 16 21 10 o 56.17715 3.492541  31.98909       2.746538  37.19136       5.493076  26.78683       5.493076  60.80738 4.516784  51.54692 5.328229  9.260464       6.985082 
1 1 1 16 21 11 o 224.0754 1.785240  503.2305       5.654637  485.5880       11.30927  520.8729       11.30927  220.1387 2.568671  228.0121 2.479972  -7.873444      3.570480 
1 1 1 16 21 12 o 82.21968 2.636897  68.08183       3.053504  75.15821       6.107008  61.00546       6.107008  86.52302 3.529124  77.91634 3.918952  8.606674       5.273793 
1 1 1 16 21 13 o 57.41727 3.731910  33.36236       3.021192  30.40579       6.042384  36.31893       6.042384  54.84264 5.508838  59.99190 5.036000  -5.149265      7.463819 
1 1 1 16 21 14 o 221.0550 1.690310  489.8047       5.283047  501.7441       10.56609  477.8653       10.56609  223.7556 2.361080  218.3545 2.419482  5.401093       3.380620 
1 1 1 16 21 15 o 45.07816 4.876472  20.74444       3.101973  19.19345       6.203945  22.29543       6.203945  43.35783 7.154354  46.79850 6.628360  -3.440662      9.752945 
1 1 1 16 21 16 o 122.5749 3.560354  152.0128       6.171633  150.8657       12.34327  153.1599       12.34327  122.1069 5.054285  123.0428 5.015843  -0.9358292     7.120708 
1 1 1 16 21 17 o 123.9180 3.901433  156.2296       6.817877  169.5422       13.63575  142.9169       13.63575  129.2896 5.273339  118.5465 5.751227  10.74310       7.802866 
1 1 1 16 21 18 o 86.01024 6.384678  77.38776       7.738775  70.21444       15.47755  84.56107       15.47755  81.84020 9.455958  90.18027 8.581451  -8.340065      12.76936 
1 1 1 16 21 19 o 96.96241 5.989833  98.30991       8.207302  102.5590       16.41460  94.06085       16.41460  99.15350 8.277370  94.77132 8.660111  4.382172       11.97967 
1 1 1 16 21 20 o 84.98913 7.755923  75.06127       13.18338  75.06127       13.18338  ?              ?         84.98913 7.755923  ?        ?         ?              ?        
1 1 1 16 21 21 o 105.6289 5.115093  116.4532       7.561058  97.77676       15.12212  135.1297       15.12212  96.78829 7.811955  114.4695 6.605304  -17.68120      10.23019 
1 1 1 16 21 22 f 60.33720 11.99340  41.74738       13.95888  41.74738       13.95888  ?              ?         60.33720 11.99340  ?        ?         ?              ?        
1 1 1 16 21 23 o 63.80644 14.19625  49.17919       17.64247  49.17919       17.64247  ?              ?         63.80644 14.19625  ?        ?         ?              ?        
1 1 1 16 21 24 o 40.88679 15.99668  18.61184       18.96727  18.61184       18.96727  ?              ?         40.88679 15.99668  ?        ?         ?              ?        
1 1 1 16 21 25 o 40.26561 14.99645  18.99958       16.15611  18.99958       16.15611  ?              ?         40.26561 14.99645  ?        ?         ?              ?        
1 1 1 16 21 26 o 26.19100 12.40621  -12.40789      17.44860  -12.40789      17.44860  ?              ?         26.19100 12.40621  ?        ?         ?              ?        
1 1 1 16 22 0  o 63.37468 7.222399  41.97356       8.950483  41.97356       8.950483  41.97356       8.950483  63.37468 7.222399  63.37468 7.222399  0.000000       0.000000 
1 1 1 16 22 1  o 139.5567 1.716292  195.4727       3.376626  177.5879       6.753253  213.3575       6.753253  133.1490 2.535977  145.9644 2.313322  -12.81544      3.432585 
1 1 1 16 22 2  o 162.7380 1.586595  265.2025       3.651280  261.9228       7.302560  268.4822       7.302560  161.7304 2.257634  163.7457 2.229848  -2.015320      3.173190 
1 1 1 16 22 3  o 151.6143 1.750244  230.4346       3.748217  217.3320       7.496434  243.5372       7.496434  147.2933 2.544730  155.9353 2.403699  -8.642059      3.500489 
1 1 1 16 22 4  o 131.6585 1.922323  173.9690       3.570500  187.9602       7.140999  159.9778       7.140999  136.9720 2.606738  126.3451 2.825990  10.62688       3.844646 
1 1 1 16 22 5  o 23.46169 6.269557  1.922576       3.247378  -4.717583      6.494755  8.562737       6.494755  17.54253 8.057285  29.38085 9.607785  -11.83832      12.53911 
1 1 1 16 22 6  o 17.44760 5.474359  -4.232900      2.924255  1.615611       5.848510  -10.08141      5.848510  21.10633 8.659144  13.78887 6.700273  7.317468       10.94872 
1 1 1 16 22 7  o 71.76833 3.164231  51.94188       3.198909  46.65884       6.397818  57.22493       6.397818  68.08771 4.698218  75.44896 4.239832  -7.361252      6.328462 
1 1 1 16 22 8  o 137.9167 2.007325  190.8521       3.909778  179.3328       7.819556  202.3714       7.819556  133.7405 2.923407  142.0928 2.751566  -8.352371      4.014651 
1 1 1 16 22 9  o 100.0301 2.441265  100.6687       3.441251  90.92657       6.882501  110.4108       6.882501  95.16052 3.616259  104.8997 3.280514  -9.739212      4.882530 
1 1 1 16 22 10 o 117.4134 1.819822  138.1832       3.021192  141.3013       6.042384  135.0650       6.042384  118.7412 2.544350  116.0856 2.602556  2.655670       3.639645 
1 1 1 16 22 11 o 27.31583 6.392138  6.123165       3.247378  -0.1938733     6.494755  12.44020       6.494755  20.48453 8.801405  34.14712 9.272160  -13.66259      12.78428 
1 1 1 16 22 12 o 60.64727 4.285336  38.51616       3.489719  24.88040       6.979438  52.15191       6.979438  49.40542 7.063434  71.88912 4.854308  -22.48370      8.570671 
1 1 1 16 22 13 o 88.71841 2.657471  79.26186       3.328158  73.76878       6.656316  84.75494       6.656316  85.62263 3.887008  91.81421 3.624884  -6.191582      5.314942 
1 1 1 16 22 14 f 121.5324 2.325103  148.5716       3.990559  139.4918       7.981117  157.6513       7.981117  117.7969 3.387661  125.2679 3.185620  -7.471031      4.650207 
1 1 1 16 22 15 o 137.6019 2.487022  190.7552       4.830676  177.3941       9.661352  204.1163       9.661352  132.7469 3.639012  142.4569 3.390974  -9.709976      4.974044 
1 1 1 16 22 16 o 93.56470 5.918473  90.97503       7.803400  82.42847       15.60680  99.52161       15.60680  88.99749 8.768112  98.13190 7.951951  -9.134407      11.83695 
1 1 1 16 22 17 o 45.80819 8.535769  22.52161       7.528745  22.52161       7.528745  ?              ?         45.80819 8.535769  ?        ?         ?              ?        
1 1 1 16 22 18 f 30.80919 12.81795  4.556022       13.05413  4.556022       13.05413  ?              ?         30.80919 12.81795  ?        ?         ?              ?        
1 1 1 16 22 19 o 64.09393 10.61211  44.26773       13.60344  44.26773       13.60344  ?              ?         64.09393 10.61211  ?        ?         ?              ?        
1 1 1 16 22 20 o 32.66425 12.90518  8.691985       12.44020  8.691985       12.44020  ?              ?         32.66425 12.90518  ?        ?         ?              ?        
1 1 1 16 22 21 o 26.46898 11.80252  -2.035670      12.73101  -2.035670      12.73101  ?              ?         26.46898 11.80252  ?        ?         ?              ?        
1 1 1 16 22 22 o 29.97930 13.28152  -0.1292489     15.83298  -0.1292489     15.83298  ?              ?         29.97930 13.28152  ?        ?         ?              ?        
1 1 1 16 22 23 o 90.78941 8.897573  88.95552       16.15611  88.95552       16.15611  ?              ?         90.78941 8.897573  ?        ?         ?              ?        
1 1 1 16 22 24 o 24.40010 11.50580  -11.43852      14.79899  -11.43852      14.79899  ?              ?         24.40010 11.50580  ?        ?         ?              ?        
1 1 1 16 22 25 o 42.51571 14.86223  23.29711       15.60680  23.29711       15.60680  ?              ?         42.51571 14.86223  ?        ?         ?              ?        
1 1 1 16 23 0  o 23.53782 12.87800  8.110365       8.530425  8.110365       8.530425  8.110365       8.530425  23.53782 12.87800  23.53782 12.87800  0.000000       0.000000 
1 1 1 16 23 1  o 49.55805 4.752266  25.13890       3.279690  20.16282       6.559380  30.11498       6.559380  44.53759 7.363868  54.57851 6.009123  -10.04091      9.504532 
1 1 1 16 23 2  o 29.80967 6.410468  8.417332       3.263534  2.326479       6.527067  14.50818       6.527067  22.70117 9.203985  36.91816 8.925415  -14.21699      12.82094 
1 1 1 16 23 3  o 117.5672 2.205778  138.6356       3.667436  138.3609       7.334872  138.9102       7.334872  117.4504 3.122540  117.6841 3.116341  -0.2336197     4.411557 
1 1 1 16 23 4  o 14.90312 5.089416  -11.81011      3.312002  -5.816198      6.624004  -17.80403      6.624004  17.13726 7.973799  12.66897 6.326699  4.468282       10.17883 
1 1 1 16 23 5  o 27.06630 6.519613  6.898657       3.021192  5.137642       6.042384  8.659673       6.042384  24.94284 9.194018  29.18977 9.246159  -4.246929      13.03923 
1 1 1 16 23 6  o 146.8115 1.820878  216.0072       3.780529  217.0088       7.561058  215.0055       7.561058  147.1527 2.569120  146.4704 2.581088  0.6822815      3.641757 
1 1 1 16 23 7  o 128.5081 2.031794  165.8909       3.683592  152.6106       7.367185  179.1712       7.367185  123.3410 2.986511  133.6752 2.755629  -10.33424      4.063587 
1 1 1 16 23 8  o 149.1786 1.976321  223.2451       4.168275  229.3521       8.336551  217.1381       8.336551  151.2255 2.756332  147.1317 2.833023  4.093750       3.952643 
1 1 1 16 23 9  o 77.29143 3.108701  60.24614       3.392782  56.41713       6.785565  64.07513       6.785565  74.81444 4.534930  79.76841 4.253291  -4.953972      6.217401 
1 1 1 16 23 10 o 54.97916 5.057434  32.86152       3.505875  18.38565       7.011751  47.33739       7.011751  41.51298 8.722046  68.44535 5.122153  -26.93237      10.11487 
1 1 1 16 23 11 o 157.7603 1.942935  249.8865       4.329836  236.1053       8.659673  263.6677       8.659673  153.3925 2.822717  162.1280 2.670628  -8.735504      3.885870 
1 1 1 16 23 12 o 51.70864 5.605478  28.83865       3.796685  18.45027       7.593370  39.22703       7.593370  41.33089 9.396291  62.08639 6.115165  -20.75550      11.21096 
1 1 1 16 23 13 o 59.29625 4.357994  36.25430       3.586656  28.40244       7.173312  44.10617       7.173312  52.67537 6.808982  65.91713 5.441160  -13.24176      8.715988 
1 1 1 16 23 14 o 260.5778 1.766819  681.2546       6.510911  684.0819       13.02182  678.4272       13.02182  261.1203 2.493452  260.0353 2.503856  1.085022       3.533638 
1 1 1 16 23 15 o 103.9886 2.527033  108.9568       3.715904  107.1150       7.431809  110.7986       7.431809  103.1031 3.604068  104.8742 3.543201  -1.771156      5.054066 
1 1 1 16 23 16 o 56.58311 8.023358  33.31390       9.079732  33.31390       9.079732  ?              ?         56.58311 8.023358  ?        ?         ?              ?        
1 1 1 16 23 17 o 114.3248 5.258782  135.5497       8.498112  130.7675       16.99622  140.3319       16.99622  112.2333 7.571829  116.4163 7.299764  -4.182991      10.51756 
1 1 1 16 23 18 o 54.83737 10.42280  33.24927       11.01847  33.24927       11.01847  ?              ?         54.83737 10.42280  ?        ?         ?              ?        
1 1 1 16 23 19 o 31.56770 12.55939  7.916492       11.85858  7.916492       11.85858  ?              ?         31.56770 12.55939  ?        ?         ?              ?        
1 1 1 16 23 20 o 64.93423 11.94183  48.33907       14.92824  48.33907       14.92824  ?              ?         64.93423 11.94183  ?        ?         ?              ?        
1 1 1 16 23 21 o 21.46235 10.50834  -24.62191      15.18674  -24.62191      15.18674  ?              ?         21.46235 10.50834  ?        ?         ?              ?        
1 1 1 16 23 22 o 43.43673 15.46377  23.29711       16.96391  23.29711       16.96391  ?              ?         43.43673 15.46377  ?        ?         ?              ?        
1 1 1 16 23 23 o 105.3664 7.068632  117.3903       14.89593  117.3903       14.89593  ?              ?         105.3664 7.068632  ?        ?         ?              ?        
1 1 1 16 23 24 o 25.94369 12.53867  -19.87201      19.77507  -19.87201      19.77507  ?              ?         25.94369 12.53867  ?        ?         ?              ?        
1 1 1 16 24 0  o 54.76809 8.788632  32.15065       9.015107  32.15065       9.015107  32.15065       9.015107  54.76809 8.788632  54.76809 8.788632  0.000000       0.000000 
1 1 1 16 24 1  o 115.0320 2.109705  132.9486       3.425095  123.2065       6.850189  142.6907       6.850189  110.7975 3.091311  119.2666 2.871798  -8.469070      4.219411 
1 1 1 16 24 2  o 57.42502 3.959420  33.58855       3.182753  28.14394       6.365506  39.03315       6.365506  52.68439 6.041169  62.16564 5.119795  -9.481251      7.918840 
1 1 1 16 24 3  f 97.38019 2.710136  95.36951       3.732061  96.61352       7.464121  94.12548       7.464121  98.01894 3.807490  96.74144 3.857769  1.277496       5.420272 
1 1 1 16 24 4  o 89.24091 2.581248  80.21507       3.247378  72.89635       6.494755  87.53378       6.494755  85.14037 3.814145  93.34145 3.479031  -8.201073      5.162496 
1 1 1 16 24 5  o 113.4616 2.265474  129.2489       3.635124  128.6349       7.270248  129.8628       7.270248  113.1910 3.211494  113.7321 3.196215  -0.5410919     4.530948 
1 1 1 16 24 6  o 62.84927 3.726616  39.93790       3.312002  39.32396       6.624004  40.55183       6.624004  62.36086 5.311027  63.33769 5.229117  -0.9768295     7.453232 
1 1 1 16 24 7  o 98.16177 2.805872  97.27592       3.877466  86.66136       7.754931  107.8905       7.754931  92.75510 4.180326  103.5684 3.743868  -10.81332      5.611744 
1 1 1 16 24 8  o 136.8256 1.955542  187.9602       3.780529  178.7189       7.561058  197.2014       7.561058  133.4486 2.832948  140.2026 2.696475  -6.754059      3.911083 
1 1 1 16 24 9  o 23.92708 6.856565  -1.147084      4.168275  8.530425       8.336551  -10.82459      8.336551  30.28857 10.83464  17.56558 8.405977  12.72299       13.71313 
1 1 1 16 24 10 o 137.5929 2.060999  190.2382       4.006714  180.8515       8.013429  199.6249       8.013429  134.1818 2.986033  141.0039 2.841563  -6.822083      4.121999 
1 1 1 16 24 11 f 97.08643 2.713342  95.67647       3.683592  79.32648       7.367185  112.0265       7.367185  88.66611 4.154454  105.5068 3.491333  -16.84064      5.426683 
1 1 1 16 24 12 o 200.4012 1.807709  403.9511       5.105330  365.1603       10.21066  442.7420       10.21066  190.7229 2.676831  210.0795 2.430189  -19.35657      3.615417 
1 1 1 16 24 13 o 41.45781 6.693083  18.80571       3.845154  20.71213       7.690307  16.89929       7.690307  43.68812 9.101094  39.22750 9.816288  4.460621       13.38617 
1 1 1 16 24 14 o 28.88336 6.827024  5.073017       4.087495  16.47923       8.174990  -6.333194      8.174990  38.62277 10.36475  19.14395 8.888481  19.47882       13.65405 
1 1 1 16 24 15 o 78.08907 6.186110  62.52414       9.661352  62.52414       9.661352  ?              ?         78.08907 6.186110  ?        ?         ?              ?        
1 1 1 16 24 16 o 75.24257 5.758184  60.34306       5.929292  77.06464       11.85858  43.62149       11.85858  86.35434 6.866235  64.13079 9.245624  22.22355       11.51637 
1 1 1 16 24 17 o 88.64658 5.407163  82.41230       6.753253  74.54427       13.50651  90.28033       13.50651  84.20871 8.019661  93.08443 7.254975  -8.875725      10.81433 
1 1 1 16 24 18 o 69.15260 6.892078  49.76081       9.532103  49.76081       9.532103  ?              ?         69.15260 6.892078  ?        ?         ?              ?        
1 1 1 16 24 19 f 55.38315 14.50241  37.74067       16.25304  37.74067       16.25304  ?              ?         55.38315 14.50241  ?        ?         ?              ?        
1 1 1 16 24 20 o 55.01394 12.79872  36.22199       13.82963  36.22199       13.82963  ?              ?         55.01394 12.79872  ?        ?         ?              ?        
1 1 1 16 24 21 o 75.88196 9.453252  62.87957       14.34662  62.87957       14.34662  ?              ?         75.88196 9.453252  ?        ?         ?              ?        
1 1 1 16 24 22 o 51.39684 15.58894  35.54344       17.41628  35.54344       17.41628  ?              ?         51.39684 15.58894  ?        ?         ?              ?        
1 1 1 16 24 23 o 51.31819 15.55898  36.44818       17.35166  36.44818       17.35166  ?              ?         51.31819 15.55898  ?        ?         ?              ?        
1 1 1 16 25 0  o 62.80079 8.852963  41.35963       10.82459  41.35963       10.82459  41.35963       10.82459  62.80079 8.852963  62.80079 8.852963  0.000000       0.000000 
1 1 1 16 25 1  o 64.39859 4.135197  42.34516       3.732061  48.79144       7.464121  35.89887       7.464121  69.40358 5.377332  59.39360 6.283608  10.00998       8.270394 
1 1 1 16 25 2  o 67.52071 3.717044  47.06274       3.441251  33.99245       6.882501  60.13303       6.882501  57.84198 5.949400  77.19944 4.457611  -19.35746      7.434088 
1 1 1 16 25 3  o 71.50700 3.567402  52.07113       3.570500  43.58917       7.140999  60.55309       7.140999  65.57615 5.444815  77.43787 4.610793  -11.86172      7.134803 
1 1 1 16 25 4  o 79.00343 3.244774  63.10575       3.618968  58.84054       7.237936  67.37096       7.237936  76.30404 4.742826  81.70281 4.429429  -5.398773      6.489549 
1 1 1 16 25 5  o 56.87250 4.178237  32.89383       3.360470  33.15233       6.720941  32.63534       6.720941  57.09976 5.885261  56.64524 5.932485  0.4545212      8.356475 
1 1 1 16 25 6  o 35.93945 6.846328  13.97503       3.602812  11.14771       7.205624  16.80235       7.205624  32.48289 10.06273  39.39602 9.286030  -6.913132      13.69266 
1 1 1 16 25 7  o 140.0517 2.269816  197.3145       4.491398  207.1859       8.982796  187.4431       8.982796  143.5759 3.128239  136.5275 3.289738  7.048370       4.539631 
1 1 1 16 25 8  o 46.13726 6.278812  23.13555       3.958246  14.96055       7.916492  31.31054       7.916492  37.06145 10.31013  55.21307 7.169038  -18.15162      12.55762 
1 1 1 16 25 9  o 90.44901 3.085410  82.71928       3.942090  87.27529       7.884180  78.16325       7.884180  92.96757 4.240285  87.93045 4.483191  5.037117       6.170820 
1 1 1 16 25 10 o 98.22571 2.962195  99.15004       4.006714  73.47797       8.013429  124.8221       8.013429  85.15782 4.705046  111.2936 3.600130  -26.13578      5.924390 
1 1 1 16 25 11 o 49.09744 5.639426  26.15674       3.667436  17.25472       7.334872  35.05875       7.334872  39.70605 9.375265  58.48883 6.270319  -18.78279      11.27885 
1 1 1 16 25 12 o 60.73921 4.209570  38.32228       3.522031  28.56400       7.044063  48.08057       7.044063  52.70627 6.682376  68.77215 5.121305  -16.06588      8.419140 
1 1 1 16 25 13 o 131.9470 2.504226  175.6815       4.669115  167.5711       9.338230  183.7919       9.338230  128.8736 3.623018  135.0203 3.458083  -6.146698      5.008452 
1 1 1 16 25 14 o 92.74019 3.289850  87.35606       4.313681  89.60176       8.627361  85.11037       8.627361  93.95094 4.591419  91.52944 4.712889  2.421494       6.579700 
1 1 1 16 25 15 o 84.09319 6.474494  73.09023       10.88922  73.09023       10.88922  ?              ?         84.09319 6.474494  ?        ?         ?              ?        
1 1 1 16 25 16 o 73.01773 7.589314  55.93245       11.08309  55.93245       11.08309  ?              ?         73.01773 7.589314  ?        ?         ?              ?        
1 1 1 16 25 17 o 82.38319 5.844056  69.92362       9.629039  69.92362       9.629039  ?              ?         82.38319 5.844056  ?        ?         ?              ?        
1 1 1 16 25 18 o 77.68748 6.051718  62.49182       9.402855  62.49182       9.402855  ?              ?         77.68748 6.051718  ?        ?         ?              ?        
1 1 1 16 25 19 o 58.97112 11.09221  39.93790       12.60176  39.93790       12.60176  ?              ?         58.97112 11.09221  ?        ?         ?              ?        
1 1 1 16 25 20 o 33.05433 13.78503  8.498112       15.15443  8.498112       15.15443  ?              ?         33.05433 13.78503  ?        ?         ?              ?        
1 1 1 16 25 21 o 53.76963 14.84509  38.09610       16.47923  38.09610       16.47923  ?              ?         53.76963 14.84509  ?        ?         ?              ?        
1 1 1 16 25 22 o 31.01583 13.67450  4.039027       16.51154  4.039027       16.51154  ?              ?         31.01583 13.67450  ?        ?         ?              ?        
1 1 1 16 26 0  o 27.43556 14.61824  11.66471       10.75997  11.66471       10.75997  11.66471       10.75997  27.43556 14.61824  27.43556 14.61824  0.000000       0.000000 
1 1 1 16 26 1  o 23.86925 6.778830  1.599454       3.764373  7.237936       7.528745  -4.039027      7.528745  28.29637 10.27895  19.44213 8.840434  8.854248       13.55766 
1 1 1 16 26 2  o 58.39902 4.295807  34.83257       3.538188  31.92447       7.076375  37.74067       7.076375  55.90916 6.328457  60.88887 5.810894  -4.979706      8.591615 
1 1 1 16 26 3  o 164.5518 1.848896  272.6505       4.281368  241.5661       8.562737  303.7348       8.562737  155.1066 2.760274  173.9970 2.460600  -18.89032      3.697792 
1 1 1 16 26 4  o 102.9843 2.401008  106.8727       3.489719  99.03693       6.979438  114.7084       6.979438  99.17997 3.518572  106.7886 3.267876  -7.608643      4.802017 
1 1 1 16 26 5  o 41.22890 6.233328  18.24024       3.602812  14.02350       7.205624  22.45699       7.205624  35.86367 9.778988  46.59414 7.732329  -10.73046      12.46666 
1 1 1 16 26 6  o 137.2843 2.183226  190.2058       4.216744  168.0235       8.433488  212.3882       8.433488  129.2053 3.263600  145.3633 2.900832  -16.15794      4.366453 
1 1 1 16 26 7  o 79.37453 3.438249  64.43055       3.812841  53.08897       7.625682  75.77214       7.625682  72.23019 5.278736  86.51888 4.406947  -14.28870      6.876499 
1 1 1 16 26 8  o 28.03538 7.420364  6.720940       3.990559  8.013429       7.981117  5.428452       7.981117  29.26904 10.58807  26.80173 10.39903  2.467308       14.84073 
1 1 1 16 26 9  o 48.36085 5.984146  25.07428       3.942090  30.24423       7.884180  19.90433       7.884180  54.08343 7.288906  42.63826 9.492727  11.44517       11.96829 
1 1 1 16 26 10 o 28.98230 6.995099  5.670794       4.135963  -4.523710      8.271927  15.86530       8.271927  20.15778 9.192694  37.80682 10.54609  -17.64904      13.99020 
1 1 1 16 26 11 o 69.18198 4.648579  50.21318       4.410617  36.54511       8.821234  63.88124       8.821234  59.30363 7.437347  79.06033 5.578800  -19.75669      9.297157 
1 1 1 16 26 12 o 29.63500 10.50404  8.691985       7.819556  8.691985       7.819556  ?              ?         29.63500 10.50404  ?        ?         ?              ?        
1 1 1 16 26 13 o 61.17972 4.982591  39.37243       4.232900  31.11666       8.465800  47.62820       8.465800  54.43257 7.776410  67.92686 6.231556  -13.49429      9.965181 
1 1 1 16 26 14 o 127.3571 4.915868  168.9282       8.853546  170.7701       17.70709  167.0864       17.70709  128.0802 6.912505  126.6340 6.991446  1.446175       9.831737 
1 1 1 16 26 15 o 26.14059 11.47308  -0.1292489     11.50315  -0.1292489     11.50315  ?              ?         26.14059 11.47308  ?        ?         ?              ?        
1 1 1 16 26 16 o 23.53021 10.89624  -7.011751      12.18170  -7.011751      12.18170  ?              ?         23.53021 10.89624  ?        ?         ?              ?        
1 1 1 16 26 17 o 29.87645 12.11441  6.688628       11.30927  6.688628       11.30927  ?              ?         29.87645 12.11441  ?        ?         ?              ?        
1 1 1 16 26 18 o 109.4981 5.518253  123.9173       12.08477  123.9173       12.08477  ?              ?         109.4981 5.518253  ?        ?         ?              ?        
1 1 1 16 26 19 o 31.74213 14.15015  2.164918       18.28871  2.164918       18.28871  ?              ?         31.74213 14.15015  ?        ?         ?              ?        
1 1 1 16 26 20 o 88.61775 9.188540  87.40454       16.28536  87.40454       16.28536  ?              ?         88.61775 9.188540  ?        ?         ?              ?        
1 1 1 16 26 21 o 29.61354 13.24768  2.229543       16.15611  2.229543       16.15611  ?              ?         29.61354 13.24768  ?        ?         ?              ?        
1 1 1 16 27 0  o 14.27809 10.19741  -13.57113      11.85858  -13.57113      11.85858  -13.57113      11.85858  14.27809 10.19741  14.27809 10.19741  0.000000       0.000000 
1 1 1 16 27 1  o 81.06364 3.574496  67.37096       4.039027  80.26354       8.078053  54.47839       8.078053  89.01577 4.537428  73.11150 5.524475  15.90427       7.148992 
1 1 1 16 27 2  o 83.42321 3.403974  70.89300       3.990559  79.94042       7.981117  61.84558       7.981117  88.84581 4.491555  78.00061 5.116061  10.84520       6.807947 
1 1 1 16 27 3  o 75.00311 3.900970  57.49959       4.119807  51.44104       8.239614  63.55812       8.239614  70.96425 5.805469  79.04197 5.212177  -8.077721      7.801939 
1 1 1 16 27 4  o 70.54338 4.146650  51.00483       4.119807  56.22326       8.239614  45.78640       8.239614  74.24211 5.549152  66.84465 6.163257  7.397461       8.293300 
1 1 1 16 27 5  o 31.57628 7.582976  10.03294       4.135963  6.720941       8.271927  13.34494       8.271927  28.18338 10.67645  34.96918 10.77124  -6.785795      15.16595 
1 1 1 16 27 6  o 69.47348 4.375480  49.66388       4.281368  44.62317       8.562737  54.70458       8.562737  65.84568 6.502124  73.10127 5.856763  -7.255592      8.750960 
1 1 1 16 27 7  o 108.0734 2.737880  118.0365       4.184432  119.0382       8.368864  117.0348       8.368864  108.5369 3.855309  107.6100 3.888515  0.9268417      5.475761 
1 1 1 16 27 8  o 98.02138 3.433810  98.69766       4.685271  78.97105       9.370542  118.4243       9.370542  87.95898 5.326655  108.0838 4.334852  -20.12480      6.867619 
1 1 1 16 27 9  o 110.8449 2.787040  124.4828       4.362149  116.5825       8.724298  132.3831       8.724298  107.2812 4.066087  114.4086 3.812780  -7.127380      5.574079 
1 1 1 16 27 10 o 39.32648 11.15279  17.61016       9.176668  17.61016       9.176668  ?              ?         39.32648 11.15279  ?        ?         ?              ?        
1 1 1 16 27 11 o 69.70809 4.815721  50.60093       4.733739  54.86614       9.467479  46.33571       9.467479  72.76743 6.505299  66.64875 7.102517  6.118683       9.631441 
1 1 1 16 27 12 o 77.43690 4.098281  62.76648       4.362149  46.27109       8.724298  79.26186       8.724298  66.78605 6.531528  88.08775 4.952049  -21.30170      8.196563 
1 1 1 16 27 13 o 62.07822 5.280129  41.21423       4.491398  30.05036       8.982796  52.37810       8.982796  53.08644 8.460536  71.07000 6.319682  -17.98355      10.56026 
1 1 1 16 27 14 o 30.34860 11.80910  8.207302       10.30760  8.207302       10.30760  ?              ?         30.34860 11.80910  ?        ?         ?              ?        
1 1 1 16 27 15 o 84.28645 6.881347  74.44734       11.60008  74.44734       11.60008  ?              ?         84.28645 6.881347  ?        ?         ?              ?        
1 1 1 16 27 16 o 30.52514 12.26319  7.819556       11.43852  7.819556       11.43852  ?              ?         30.52514 12.26319  ?        ?         ?              ?        
1 1 1 16 27 17 o 73.73994 7.405436  57.93580       10.92153  57.93580       10.92153  ?              ?         73.73994 7.405436  ?        ?         ?              ?        
1 1 1 16 27 18 o 88.01855 6.479436  81.78221       11.40621  81.78221       11.40621  ?              ?         88.01855 6.479436  ?        ?         ?              ?        
1 1 1 16 27 19 o 38.43820 12.01571  18.28871       10.24297  18.28871       10.24297  ?              ?         38.43820 12.01571  ?        ?         ?              ?        
1 1 1 16 27 20 o 33.43667 14.15745  11.37390       16.38229  11.37390       16.38229  ?              ?         33.43667 14.15745  ?        ?         ?              ?        
1 1 1 16 28 0  o 17.52748 11.69517  -1.583298      10.72766  -1.583298      10.72766  -1.583298      10.72766  17.52748 11.69517  17.52748 11.69517  0.000000       0.000000 
1 1 1 16 28 1  o 49.99938 8.175091  26.26983       8.174990  26.26983       8.174990  ?              ?         49.99938 8.175091  ?        ?         ?              ?        
1 1 1 16 28 2  o 60.01079 5.895626  40.72955       4.394461  20.84138       8.788922  60.61771       8.788922  43.12554 10.31381  76.89604 5.714808  -33.77050      11.79125 
1 1 1 16 28 3  o 24.45932 9.771595  3.909778       7.205624  3.909778       7.205624  ?              ?         24.45932 9.771595  ?        ?         ?              ?        
1 1 1 16 28 4  o 24.06598 10.09676  2.067982       8.207302  2.067982       8.207302  ?              ?         24.06598 10.09676  ?        ?         ?              ?        
1 1 1 16 28 5  o 31.14149 10.86454  10.01679       8.336551  10.01679       8.336551  ?              ?         31.14149 10.86454  ?        ?         ?              ?        
1 1 1 16 28 6  o 93.73534 3.072040  89.27864       4.071339  87.01678       8.142678  91.54050       8.142678  92.52882 4.400077  94.94185 4.288245  -2.413025      6.144081 
1 1 1 16 28 7  f 54.62042 6.095500  33.96014       4.249056  17.61016       8.498112  50.31011       8.498112  39.40863 10.56396  69.83221 6.084664  -30.42358      12.19100 
1 1 1 16 28 8  o 96.42770 3.116395  94.56169       4.249056  92.54218       8.498112  96.58121       8.498112  95.38054 4.454846  97.47487 4.359130  -2.094330      6.232790 
1 1 1 16 28 9  o 41.75856 10.87985  19.96895       9.176668  19.96895       9.176668  ?              ?         41.75856 10.87985  ?        ?         ?              ?        
1 1 1 16 28 10 o 27.63131 11.17783  5.234579       9.596727  5.234579       9.596727  ?              ?         27.63131 11.17783  ?        ?         ?              ?        
1 1 1 16 28 11 o 28.57482 10.89474  7.399497       8.659673  7.399497       8.659673  ?              ?         28.57482 10.89474  ?        ?         ?              ?        
1 1 1 16 28 12 o 34.22868 12.05020  12.86026       10.27528  12.86026       10.27528  ?              ?         34.22868 12.05020  ?        ?         ?              ?        
1 1 1 16 28 13 o 101.1773 6.722576  107.2119       13.60344  107.2119       13.60344  ?              ?         101.1773 6.722576  ?        ?         ?              ?        
1 1 1 16 28 14 o 38.65987 13.32361  18.06253       12.50483  18.06253       12.50483  ?              ?         38.65987 13.32361  ?        ?         ?              ?        
1 1 1 16 28 15 o 40.41073 13.26248  20.22745       12.37558  20.22745       12.37558  ?              ?         40.41073 13.26248  ?        ?         ?              ?        
1 1 1 16 28 16 o 20.70691 10.14870  -21.77843      14.24969  -21.77843      14.24969  ?              ?         20.70691 10.14870  ?        ?         ?              ?        
1 1 1 16 28 17 o 84.54675 8.293342  78.38943       14.02350  78.38943       14.02350  ?              ?         84.54675 8.293342  ?        ?         ?              ?        
1 1 1 16 28 18 o 27.60810 12.10138  3.457407       12.76332  3.457407       12.76332  ?              ?         27.60810 12.10138  ?        ?         ?              ?        
1 1 1 16 29 0  o 162.9177 4.290617  268.1267       13.95888  268.1267       13.95888  268.1267       13.95888  162.9177 4.290617  162.9177 4.290617  0.000000       0.000000 
1 1 1 16 29 1  o 76.49377 3.861186  60.13303       4.168275  55.77088       8.336551  64.49518       8.336551  73.64246 5.660152  79.34508 5.253351  -5.702614      7.722372 
1 1 1 16 29 2  f 57.74538 7.805912  35.15569       9.015107  35.15569       9.015107  ?              ?         57.74538 7.805912  ?        ?         ?              ?        
1 1 1 16 29 3  o 25.99742 10.63187  3.974402       8.788922  3.974402       8.788922  ?              ?         25.99742 10.63187  ?        ?         ?              ?        
1 1 1 16 29 4  o 83.63597 3.869226  71.91083       4.572178  75.41670       9.144357  68.40495       9.144357  85.73189 5.333113  81.54006 5.607278  4.191826       7.738453 
1 1 1 16 29 5  o 22.14561 9.901697  -2.197231      9.015107  -2.197231      9.015107  ?              ?         22.14561 9.901697  ?        ?         ?              ?        
1 1 1 16 29 6  f 24.53056 10.50805  1.421737       9.208981  1.421737       9.208981  ?              ?         24.53056 10.50805  ?        ?         ?              ?        
1 1 1 16 29 7  o 45.44299 9.674314  23.26479       8.530425  23.26479       8.530425  ?              ?         45.44299 9.674314  ?        ?         ?              ?        
1 1 1 16 29 8  o 54.34962 8.947602  31.92447       9.725976  31.92447       9.725976  ?              ?         54.34962 8.947602  ?        ?         ?              ?        
1 1 1 16 29 9  o 24.35906 10.57615  0.6462443      9.564416  0.6462443      9.564416  ?              ?         24.35906 10.57615  ?        ?         ?              ?        
1 1 1 16 29 10 o 22.82543 10.12513  -1.195552      9.241293  -1.195552      9.241293  ?              ?         22.82543 10.12513  ?        ?         ?              ?        
1 1 1 16 29 11 o 28.97207 11.53783  7.140999       10.01679  7.140999       10.01679  ?              ?         28.97207 11.53783  ?        ?         ?              ?        
1 1 1 16 29 12 o 84.52372 4.153715  74.57659       4.943769  66.91860       9.887537  82.23458       9.887537  79.99363 6.180203  89.05381 5.551440  -9.060181      8.307430 
1 1 1 16 29 13 o 81.99187 8.098558  72.96098       13.28032  72.96098       13.28032  ?              ?         81.99187 8.098558  ?        ?         ?              ?        
1 1 1 16 29 14 o 23.99236 11.20183  -6.979438      13.21570  -6.979438      13.21570  ?              ?         23.99236 11.20183  ?        ?         ?              ?        
1 1 1 16 29 15 o 28.23643 12.53250  2.197231       14.18506  2.197231       14.18506  ?              ?         28.23643 12.53250  ?        ?         ?              ?        
1 1 1 16 29 16 o 34.43725 13.72517  14.05581       14.18506  14.05581       14.18506  ?              ?         34.43725 13.72517  ?        ?         ?              ?        
1 1 1 16 30 0  o 40.18291 17.37258  25.65590       14.28200  25.65590       14.28200  25.65590       14.28200  40.18291 17.37258  40.18291 17.37258  0.000000       0.000000 
1 1 1 16 30 1  o 57.77346 7.438579  35.25262       8.595049  35.25262       8.595049  ?              ?         57.77346 7.438579  ?        ?         ?              ?        
1 1 1 16 30 2  f 28.49770 10.55484  7.851868       7.981117  7.851868       7.981117  ?              ?         28.49770 10.55484  ?        ?         ?              ?        
1 1 1 16 30 3  o 110.4842 3.328517  125.0644       5.186110  114.4822       10.37222  135.6467       10.37222  105.6952 4.906665  115.2733 4.498971  -9.578064      6.657034 
1 1 1 16 30 4  o 33.26551 11.43672  12.24633       9.208981  12.24633       9.208981  ?              ?         33.26551 11.43672  ?        ?         ?              ?        
1 1 1 16 30 5  o 53.56522 8.415076  30.92279       9.015107  30.92279       9.015107  ?              ?         53.56522 8.415076  ?        ?         ?              ?        
1 1 1 16 30 6  o 29.14928 11.39912  7.657995       9.629039  7.657995       9.629039  ?              ?         29.14928 11.39912  ?        ?         ?              ?        
1 1 1 16 30 7  o 22.38448 10.08071  -2.294167      9.499791  -2.294167      9.499791  ?              ?         22.38448 10.08071  ?        ?         ?              ?        
1 1 1 16 30 8  o 38.14797 11.75831  17.41628       9.855226  17.41628       9.855226  ?              ?         38.14797 11.75831  ?        ?         ?              ?        
1 1 1 16 30 9  o 93.15938 4.281866  90.79732       5.638482  87.66303       11.27696  93.93162       11.27696  91.47716 6.163814  94.84159 5.945157  -3.364433      8.563731 
1 1 1 16 30 10 o 47.62921 10.67887  26.88376       9.919850  26.88376       9.919850  ?              ?         47.62921 10.67887  ?        ?         ?              ?        
1 1 1 16 30 11 o 64.76485 7.134498  44.81704       9.241293  44.81704       9.241293  ?              ?         64.76485 7.134498  ?        ?         ?              ?        
1 1 1 16 30 12 o 36.70371 13.13157  16.93160       12.24633  16.93160       12.24633  ?              ?         36.70371 13.13157  ?        ?         ?              ?        
1 1 1 16 30 13 o 41.99487 13.54540  24.00798       12.92488  24.00798       12.92488  ?              ?         41.99487 13.54540  ?        ?         ?              ?        
1 1 1 16 30 14 o 40.06579 13.19303  21.00294       12.24633  21.00294       12.24633  ?              ?         40.06579 13.19303  ?        ?         ?              ?        
1 1 1 16 31 0  o 70.76141 12.50313  58.19430       16.15611  58.19430       16.15611  58.19430       16.15611  70.76141 12.50313  70.76141 12.50313  0.000000       0.000000 
1 1 1 16 31 1  o 22.74151 10.35452  -3.457407      10.40453  -3.457407      10.40453  ?              ?         22.74151 10.35452  ?        ?         ?              ?        
1 1 1 16 31 2  o 47.00969 11.57491  26.72220       10.82459  26.72220       10.82459  ?              ?         47.00969 11.57491  ?        ?         ?              ?        
1 1 1 16 31 3  o 53.41524 8.347965  31.11666       8.918171  31.11666       8.918171  ?              ?         53.41524 8.347965  ?        ?         ?              ?        
1 1 1 16 31 4  o 51.42038 9.686653  30.37348       9.596727  30.37348       9.596727  ?              ?         51.42038 9.686653  ?        ?         ?              ?        
1 1 1 16 31 5  o 34.55860 12.36421  13.99119       10.85690  13.99119       10.85690  ?              ?         34.55860 12.36421  ?        ?         ?              ?        
1 1 1 16 31 6  o 53.82259 10.21542  33.70164       10.59841  33.70164       10.59841  ?              ?         53.82259 10.21542  ?        ?         ?              ?        
1 1 1 16 31 7  o 26.92418 11.47643  3.748217       10.88922  3.748217       10.88922  ?              ?         26.92418 11.47643  ?        ?         ?              ?        
1 1 1 16 31 8  o 30.77417 12.04680  9.887537       10.75997  9.887537       10.75997  ?              ?         30.77417 12.04680  ?        ?         ?              ?        
1 1 1 16 31 9  o 65.16248 8.826512  47.91902       11.50315  47.91902       11.50315  ?              ?         65.16248 8.826512  ?        ?         ?              ?        
1 1 1 16 31 10 o 67.01132 8.149017  49.69619       10.92153  49.69619       10.92153  ?              ?         67.01132 8.149017  ?        ?         ?              ?        
1 1 1 16 32 0  o 59.52224 15.55093  47.17583       15.96223  47.17583       15.96223  47.17583       15.96223  59.52224 15.55093  59.52224 15.55093  0.000000       0.000000 
1 1 1 16 32 1  o 51.42501 11.30254  32.79690       11.30927  32.79690       11.30927  ?              ?         51.42501 11.30254  ?        ?         ?              ?        
1 1 1 16 32 2  o 55.72712 9.074327  35.28493       10.11372  35.28493       10.11372  ?              ?         55.72712 9.074327  ?        ?         ?              ?        
1 1 1 16 32 3  f 65.16830 7.784486  46.69115       10.14603  46.69115       10.14603  ?              ?         65.16830 7.784486  ?        ?         ?              ?        
1 1 1 16 32 4  o 30.18686 11.69265  9.758288       10.08141  9.758288       10.08141  ?              ?         30.18686 11.69265  ?        ?         ?              ?        
1 1 1 16 32 5  o 57.78461 8.555511  37.19136       9.887537  37.19136       9.887537  ?              ?         57.78461 8.555511  ?        ?         ?              ?        
1 1 1 17 0  1  o 145.7976 2.583730  212.8082       7.528745  212.8082       7.528745  212.8082       7.528745  145.7976 2.583730  145.7976 2.583730  0.000000       0.000000 
1 1 1 17 0  2  o 219.2963 3.088249  481.3227       13.53882  481.3227       13.53882  481.3227       13.53882  219.2963 3.088249  219.2963 3.088249  0.000000       0.000000 
1 1 1 17 0  3  o 445.0864 4.999762  1983.194       44.49392  1983.194       44.49392  1983.194       44.49392  445.0864 4.999762  445.0864 4.999762  0.000000       0.000000 
1 1 1 17 0  4  o 382.5150 4.668696  1464.777       35.70500  1464.777       35.70500  1464.777       35.70500  382.5150 4.668696  382.5150 4.668696  0.000000       0.000000 
1 1 1 17 0  5  o 612.7327 6.788812  3761.045       83.17164  3761.045       83.17164  3761.045       83.17164  612.7327 6.788812  612.7327 6.788812  0.000000       0.000000 
1 1 1 17 0  6  o 220.9601 3.064955  488.6576       13.53882  488.6576       13.53882  488.6576       13.53882  220.9601 3.064955  220.9601 3.064955  0.000000       0.000000 
1 1 1 17 0  7  o 192.4969 2.796162  370.8796       10.75997  370.8796       10.75997  370.8796       10.75997  192.4969 2.796162  192.4969 2.796162  0.000000       0.000000 
1 1 1 17 0  8  o 34.23952 9.707085  14.24969       5.751574  14.24969       5.751574  14.24969       5.751574  34.23952 9.707085  34.23952 9.707085  0.000000       0.000000 
1 1 1 17 0  9  o 77.74957 3.632641  60.87621       5.622325  60.87621       5.622325  60.87621       5.622325  77.74957 3.632641  77.74957 3.632641  0.000000       0.000000 
1 1 1 17 0  10 o 401.6907 4.743454  1615.837       38.09610  1615.837       38.09610  1615.837       38.09610  401.6907 4.743454  401.6907 4.743454  0.000000       0.000000 
1 1 1 17 0  11 o 35.54374 9.387101  15.02518       5.751574  15.02518       5.751574  15.02518       5.751574  35.54374 9.387101  35.54374 9.387101  0.000000       0.000000 
1 1 1 17 0  12 o 205.3826 3.124558  422.3206       12.82795  422.3206       12.82795  422.3206       12.82795  205.3826 3.124558  205.3826 3.124558  0.000000       0.000000 
1 1 1 17 0  13 o 43.01718 8.576210  20.58288       6.559380  20.58288       6.559380  20.58288       6.559380  43.01718 8.576210  43.01718 8.576210  0.000000       0.000000 
1 1 1 17 0  14 o 298.2666 3.890650  890.8801       23.20017  890.8801       23.20017  890.8801       23.20017  298.2666 3.890650  298.2666 3.890650  0.000000       0.000000 
1 1 1 17 0  15 f 65.77058 5.121390  44.10617       6.656316  44.10617       6.656316  44.10617       6.656316  65.77058 5.121390  65.77058 5.121390  0.000000       0.000000 
1 1 1 17 0  16 o 83.01974 4.721948  69.69744       7.787243  69.69744       7.787243  69.69744       7.787243  83.01974 4.721948  83.01974 4.721948  0.000000       0.000000 
1 1 1 17 0  17 o 25.29998 13.54569  9.402855       9.273605  9.402855       9.273605  9.402855       9.273605  25.29998 13.54569  25.29998 13.54569  0.000000       0.000000 
1 1 1 17 0  18 o 163.7824 3.406491  268.8376       11.14771  268.8376       11.14771  268.8376       11.14771  163.7824 3.406491  163.7824 3.406491  0.000000       0.000000 
1 1 1 17 0  19 o 59.82564 6.365843  37.09442       7.464121  37.09442       7.464121  37.09442       7.464121  59.82564 6.365843  59.82564 6.365843  0.000000       0.000000 
1 1 1 17 0  20 o 94.55827 4.117432  90.05414       7.754931  90.05414       7.754931  90.05414       7.754931  94.55827 4.117432  94.55827 4.117432  0.000000       0.000000 
1 1 1 17 0  21 o 53.03163 8.120642  29.66261       8.174990  29.66261       8.174990  29.66261       8.174990  53.03163 8.120642  53.03163 8.120642  0.000000       0.000000 
1 1 1 17 0  22 o 15.60209 10.36103  -1.389425      8.207302  -1.389425      8.207302  -1.389425      8.207302  15.60209 10.36103  15.60209 10.36103  0.000000       0.000000 
1 1 1 17 0  23 o 21.84824 12.58038  6.333194       8.659673  6.333194       8.659673  6.333194       8.659673  21.84824 12.58038  21.84824 12.58038  0.000000       0.000000 
1 1 1 17 0  24 o 262.5290 3.934402  690.9644       20.64750  690.9644       20.64750  690.9644       20.64750  262.5290 3.934402  262.5290 3.934402  0.000000       0.000000 
1 1 1 17 0  25 o 148.1328 4.634337  220.7247       13.70038  220.7247       13.70038  220.7247       13.70038  148.1328 4.634337  148.1328 4.634337  0.000000       0.000000 
1 1 1 17 0  26 o 14.55128 10.18317  -8.756610      10.43684  -8.756610      10.43684  -8.756610      10.43684  14.55128 10.18317  14.55128 10.18317  0.000000       0.000000 
1 1 1 17 0  27 o 119.8205 5.950519  145.5988       14.18506  145.5988       14.18506  145.5988       14.18506  119.8205 5.950519  119.8205 5.950519  0.000000       0.000000 
1 1 1 17 0  28 o 85.91183 7.695328  76.51533       13.02182  76.51533       13.02182  76.51533       13.02182  85.91183 7.695328  85.91183 7.695328  0.000000       0.000000 
1 1 1 17 0  29 o 16.40782 11.58354  -12.98951      14.12044  -12.98951      14.12044  -12.98951      14.12044  16.40782 11.58354  16.40782 11.58354  0.000000       0.000000 
1 1 1 17 0  30 o 22.03777 14.41817  0.8078053      15.15443  0.8078053      15.15443  0.8078053      15.15443  22.03777 14.41817  22.03777 14.41817  0.000000       0.000000 
1 1 1 17 0  31 o 21.54941 14.87192  -9.273605      20.19513  -9.273605      20.19513  -9.273605      20.19513  21.54941 14.87192  21.54941 14.87192  0.000000       0.000000 
1 1 1 17 0  32 o 29.50743 17.96157  12.27864       19.45195  12.27864       19.45195  12.27864       19.45195  29.50743 17.96157  29.50743 17.96157  0.000000       0.000000 
1 1 1 17 0  33 o 128.5045 9.274700  174.0982       23.58792  174.0982       23.58792  174.0982       23.58792  128.5045 9.274700  128.5045 9.274700  0.000000       0.000000 
1 1 1 17 1  0  o 105.0968 3.080359  110.7663       6.462442  110.7663       6.462442  110.7663       6.462442  105.0968 3.080359  105.0968 3.080359  0.000000       0.000000 
1 1 1 17 1  1  o 492.4500 2.809631  2428.683       19.54889  2549.498       39.09777  2307.867       39.09777  504.7167 3.873240  480.1832 4.071132  24.53351       5.619262 
1 1 1 17 1  2  o 386.7387 2.263043  1496.670       12.37558  1467.976       24.75116  1525.363       24.75116  383.0291 3.230976  390.4484 3.169581  -7.419312      4.526085 
1 1 1 17 1  3  o 82.98624 1.665727  68.88964       1.954889  68.59883       3.909778  69.18045       3.909778  82.81102 2.360663  83.16146 2.350715  -0.3504410     3.331455 
1 1 1 17 1  4  o 310.6476 1.875576  965.4405       8.239614  973.3408       16.47923  957.5401       16.47923  311.9193 2.641586  309.3761 2.663301  2.543182       3.751153 
1 1 1 17 1  5  o 254.8071 1.665676  650.0894       5.993915  610.4746       11.98783  689.7042       11.98783  247.0336 2.426356  262.5806 2.282696  -15.54697      3.331352 
1 1 1 17 1  6  o 325.1677 1.958813  1058.532       8.998951  1112.445       17.99790  1004.619       17.99790  333.4577 2.698679  316.8777 2.839882  16.58005       3.917626 
1 1 1 17 1  7  o 326.1704 2.024674  1064.526       9.338230  1045.882       18.67646  1083.170       18.67646  323.3123 2.888300  329.0284 2.838123  -5.716064      4.049348 
1 1 1 17 1  8  f 309.5660 1.876618  959.4466       8.207302  1009.466       16.41460  909.4272       16.41460  317.6450 2.583797  301.4871 2.722273  16.15787       3.753236 
1 1 1 17 1  9  o 297.9113 1.802474  888.0204       7.593370  874.7562       15.18674  901.2846       15.18674  295.6852 2.568059  300.1375 2.529963  -4.452393      3.604947 
1 1 1 17 1  10 o 195.3173 1.368790  381.6396       3.780529  387.6173       7.561058  375.6618       7.561058  196.8476 1.920536  193.7870 1.950868  3.060547       2.737580 
1 1 1 17 1  11 o 222.9767 1.563210  497.5435       4.927613  512.8918       9.855226  482.1952       9.855226  226.4184 2.176330  219.5350 2.244568  6.883362       3.126419 
1 1 1 17 1  12 o 270.2718 1.754550  731.0315       6.704784  748.8356       13.40957  713.2275       13.40957  273.5655 2.450888  266.9781 2.511362  6.587463       3.509101 
1 1 1 17 1  13 o 276.9943 1.835373  767.8513       7.189467  760.9202       14.37893  774.7823       14.37893  275.7432 2.607306  278.2454 2.583859  -2.502228      3.670745 
1 1 1 17 1  14 o 71.54050 2.309512  51.39258       2.326479  45.88334       4.652959  56.90181       4.652959  67.69006 3.436959  75.39092 3.085888  -7.700859      4.619025 
1 1 1 17 1  15 o 172.4269 1.543746  297.4824       3.764373  296.1737       7.528745  298.7910       7.528745  172.0474 2.187985  172.8064 2.178376  -0.7589569     3.087491 
1 1 1 17 1  16 f 162.3446 1.628598  264.0877       3.732061  282.7642       7.464121  245.4113       7.464121  168.0967 2.220187  156.5925 2.383295  11.50421       3.257196 
1 1 1 17 1  17 o 176.9927 2.097746  313.6870       5.250735  315.0441       10.50147  312.3299       10.50147  177.3761 2.960227  176.6093 2.973079  0.7667694      4.195491 
1 1 1 17 1  18 o 69.72638 2.679295  49.22765       2.601133  59.13135       5.202266  39.32396       5.202266  76.82821 3.385649  62.62455 4.153536  14.20366       5.358589 
1 1 1 17 1  19 o 151.2304 1.686057  229.0290       3.602812  240.1444       7.205624  217.9136       7.205624  154.9054 2.325814  147.5554 2.441667  7.349976       3.372113 
1 1 1 17 1  20 o 227.2992 1.678411  518.1425       5.379983  473.2447       10.75997  563.0403       10.75997  217.4228 2.474434  237.1756 2.268355  -19.75275      3.356822 
1 1 1 17 1  21 o 155.8031 1.902726  243.3917       4.184432  226.0562       8.368864  260.7273       8.368864  150.2398 2.785168  161.3664 2.593125  -11.12654      3.805451 
1 1 1 17 1  22 o 193.6989 1.775339  375.6941       4.862988  379.8624       9.725976  371.5258       9.725976  194.7749 2.496723  192.6230 2.524615  2.151917       3.550677 
1 1 1 17 1  23 o 192.3708 1.903495  371.0411       5.169954  395.6308       10.33991  346.4515       10.33991  198.7620 2.601078  185.9796 2.779851  12.78239       3.806991 
1 1 1 17 1  24 o 100.4770 2.585916  101.4119       3.667436  94.19010       7.334872  108.6337       7.334872  96.88329 3.785417  104.0708 3.523983  -7.187485      5.171831 
1 1 1 17 1  25 o 94.33589 2.950272  89.81180       3.909778  77.93706       7.819556  101.6865       7.819556  88.04203 4.440809  100.6298 3.885310  -12.58772      5.900544 
1 1 1 17 1  26 o 160.1625 2.170339  257.4314       4.911457  270.0332       9.822913  244.8297       9.822913  164.0965 2.993029  156.2284 3.143766  7.868103       4.340678 
1 1 1 17 1  27 o 17.66372 5.956706  -12.31095      4.249056  -18.61184      8.498112  -6.010072      8.498112  15.34053 7.574647  19.98691 9.195332  -4.646380      11.91341 
1 1 1 17 1  28 o 100.0336 3.831667  101.8643       5.379983  116.0332       10.75997  87.69535       10.75997  107.1157 5.022591  92.95158 5.787942  14.16413       7.663334 
1 1 1 17 1  29 o 53.19438 6.901663  32.95845       5.234579  7.593370       10.46916  58.32355       10.46916  30.96538 11.93166  75.42339 6.940260  -44.45801      13.80333 
1 1 1 17 1  30 o 53.22024 10.75847  31.27822       11.05078  31.27822       11.05078  ?              ?         53.22024 10.75847  ?        ?         ?              ?        
1 1 1 17 1  31 f 28.34996 12.48135  -0.7754931     13.70038  -0.7754931     13.70038  ?              ?         28.34996 12.48135  ?        ?         ?              ?        
1 1 1 17 1  32 o 123.7672 4.340830  158.0714       7.593370  151.9643       15.18674  164.1784       15.18674  121.3001 6.259987  126.2344 6.015295  -4.934273      8.681660 
1 1 1 17 1  33 o 109.1944 7.738169  125.8238       16.89929  125.8238       16.89929  ?              ?         109.1944 7.738169  ?        ?         ?              ?        
1 1 1 17 1  34 o 63.26621 15.18569  50.89174       18.99958  50.89174       18.99958  ?              ?         63.26621 15.18569  ?        ?         ?              ?        
1 1 1 17 1  35 o 22.33747 11.11565  -38.35460      19.58120  -38.35460      19.58120  ?              ?         22.33747 11.11565  ?        ?         ?              ?        
1 1 1 17 2  0  o 23.65002 10.45931  8.078053       5.169954  8.078053       5.169954  8.078053       5.169954  23.65002 10.45931  23.65002 10.45931  0.000000       0.000000 
1 1 1 17 2  1  o 197.2482 1.489971  389.4268       4.152120  409.5573       8.304239  369.2963       8.304239  202.3510 2.051939  192.1454 2.160926  10.20566       2.979942 
1 1 1 17 2  2  o 119.6425 1.386184  143.2885       2.342635  151.3504       4.685271  135.2266       4.685271  123.0117 1.904401  116.2734 2.014766  6.738312       2.772368 
1 1 1 17 2  3  o 212.5360 1.495024  451.9832       4.491398  435.6009       8.982796  468.3655       8.982796  208.6820 2.152268  216.3901 2.075603  -7.708023      2.990048 
1 1 1 17 2  4  o 194.1070 1.418436  376.8736       3.893622  380.1209       7.787243  373.6262       7.787243  194.9435 1.997308  193.2705 2.014597  1.672989       2.836872 
1 1 1 17 2  5  f 211.1564 1.425028  447.5565       4.232900  394.5321       8.465800  500.5808       8.465800  198.6007 2.131362  223.7121 1.892120  -25.11142      2.850056 
1 1 1 17 2  6  o 269.4763 1.700509  726.5887       6.478599  705.7957       12.95720  747.3815       12.95720  265.6183 2.439064  273.3343 2.370210  -7.716064      3.401019 
1 1 1 17 2  7  f 84.32182 1.971707  72.29858       2.294167  90.47420       4.588334  54.12296       4.588334  95.09935 2.412390  73.54429 3.119436  21.55506       3.943413 
1 1 1 17 2  8  o 185.4746 1.410499  344.1089       3.699748  344.0928       7.399497  344.1251       7.399497  185.4703 1.994793  185.4790 1.994700  -0.8712769E-02 2.820997 
1 1 1 17 2  9  o 79.70834 1.821152  63.59044       2.051826  65.94923       4.103651  61.23165       4.103651  81.18797 2.527253  78.22870 2.622855  2.959274       3.642304 
1 1 1 17 2  10 o 207.6451 1.551564  431.3680       4.556022  436.2149       9.112044  426.5212       9.112044  208.8122 2.181876  206.4780 2.206541  2.334167       3.103128 
1 1 1 17 2  11 o 31.87879 4.866866  10.61456       2.132606  9.596727       4.265213  11.63240       4.265213  30.29716 7.146337  33.46041 6.608737  -3.163250      9.733731 
1 1 1 17 2  12 o 41.52962 3.611966  17.31935       2.116450  18.67646       4.232900  15.96223       4.232900  43.16353 4.903329  39.89571 5.304956  3.267818       7.223933 
1 1 1 17 2  13 o 150.0162 1.449971  225.4746       3.069660  242.4062       6.139321  208.5430       6.139321  155.6594 1.972036  144.3729 2.126203  11.28651       2.899942 
1 1 1 17 2  14 o 137.7470 1.693058  190.5774       3.279690  213.7776       6.559380  167.3773       6.559380  146.1683 2.243776  129.3257 2.535992  16.84259       3.386117 
1 1 1 17 2  15 o 232.5560 1.704850  541.2619       5.606169  551.8604       11.21234  530.6635       11.21234  234.8347 2.387283  230.2773 2.434530  4.557373       3.409700 
1 1 1 17 2  16 o 62.00917 2.837996  38.54847       2.488041  39.61477       4.976081  37.48217       4.976081  62.86896 3.957502  61.14937 4.068791  1.719589       5.675992 
1 1 1 17 2  17 o 49.70457 4.794521  26.57680       3.021192  14.89593       6.042384  38.25766       6.042384  37.66972 8.246442  61.73942 4.893457  -24.06969      9.589042 
1 1 1 17 2  18 o 169.5144 1.611883  287.7241       3.861310  274.9770       7.722619  300.4713       7.722619  165.7545 2.329535  173.2743 2.228437  -7.519821      3.223766 
1 1 1 17 2  19 o 209.9525 1.714074  441.1910       5.089174  445.8439       10.17835  436.5380       10.17835  211.0605 2.411239  208.8443 2.436826  2.216202       3.428147 
1 1 1 17 2  20 o 84.26114 2.318243  71.41000       2.746538  62.58876       5.493076  80.23123       5.493076  79.02667 3.475457  89.49560 3.068909  -10.46893      4.636487 
1 1 1 17 2  21 o 124.3826 2.006965  155.6641       3.505875  134.6127       7.011751  176.7155       7.011751  115.9202 3.024387  132.8449 2.639074  -16.92472      4.013929 
1 1 1 17 2  22 o 236.6204 1.825166  560.6977       6.107008  551.8280       12.21402  569.5673       12.21402  234.7461 2.601537  238.4946 2.560648  -3.748474      3.650331 
1 1 1 17 2  23 o 61.83600 3.582212  38.69387       3.101973  32.50608       6.203945  44.88166       6.203945  56.83262 5.458086  66.83939 4.640935  -10.00677      7.164424 
1 1 1 17 2  24 o 154.6555 1.931729  239.9343       4.216744  257.2052       8.433488  222.6635       8.433488  160.2391 2.631532  149.0718 2.828666  11.16733       3.863459 
1 1 1 17 2  25 o 157.0470 2.095763  247.3015       4.652959  254.9757       9.305918  239.6274       9.305918  159.4903 2.917393  154.6037 3.009603  4.886520       4.191526 
1 1 1 17 2  26 o 173.0013 2.101127  300.2451       5.137642  288.4511       10.27528  312.0390       10.27528  169.5927 3.029400  176.4100 2.912331  -6.817261      4.202254 
1 1 1 17 2  27 o 90.01302 3.809509  81.95993       4.846832  85.01344       9.693664  78.90643       9.693664  91.70917 5.285003  88.31688 5.488002  3.392288       7.619017 
1 1 1 17 2  28 o 117.3670 2.892460  138.8456       4.798364  144.0802       9.596727  133.6110       9.596727  119.5970 4.012110  115.1370 4.167525  4.460007       5.784920 
1 1 1 17 2  29 o 86.86935 4.234596  76.88691       5.202266  76.70919       10.40453  77.06464       10.40453  86.76706 5.995670  86.97163 5.981567  -0.2045746     8.469192 
1 1 1 17 2  30 o 25.25692 11.07421  -0.9693664     10.69534  -0.9693664     10.69534  ?              ?         25.25692 11.07421  ?        ?         ?              ?        
1 1 1 17 2  31 o 95.95158 4.825651  95.11101       6.543223  90.95887       13.08645  99.26312       13.08645  93.78793 6.976616  98.11523 6.668917  -4.327309      9.651301 
1 1 1 17 2  32 o 78.04935 9.107938  65.17374       14.21737  65.17374       14.21737  ?              ?         78.04935 9.107938  ?        ?         ?              ?        
1 1 1 17 2  33 o 124.2492 4.876273  161.2864       8.562737  154.8401       17.12547  167.7327       17.12547  121.6551 7.038535  126.8433 6.750642  -5.188194      9.752545 
1 1 1 17 2  34 o 79.45502 11.67152  72.02392       18.54721  72.02392       18.54721  ?              ?         79.45502 11.67152  ?        ?         ?              ?        
1 1 1 17 2  35 o 25.60082 12.44331  -23.03861      20.19513  -23.03861      20.19513  ?              ?         25.60082 12.44331  ?        ?         ?              ?        
1 1 1 17 3  0  o 507.8412 5.705741  2582.457       57.93580  2582.457       57.93580  2582.457       57.93580  507.8412 5.705741  507.8412 5.705741  0.000000       0.000000 
1 1 1 17 3  1  o 50.08414 2.691724  25.10659       1.906421  25.42971       3.812841  24.78347       3.812841  50.40672 3.782077  49.76156 3.831111  0.6451530      5.383448 
1 1 1 17 3  2  o 374.8061 2.206994  1405.711       11.69702  1429.719       23.39404  1381.703       23.39404  378.0088 3.094378  371.6034 3.147717  6.405426       4.413989 
1 1 1 17 3  3  o 334.6205 1.997220  1120.248       9.451323  1117.518       18.90265  1122.979       18.90265  334.2126 2.827938  335.0285 2.821050  -0.8159485     3.994441 
1 1 1 17 3  4  o 226.3718 1.579603  512.6010       5.056861  510.0483       10.11372  515.1536       10.11372  225.8079 2.239453  226.9356 2.228325  -1.127640      3.159205 
1 1 1 17 3  5  o 338.8297 2.036687  1148.732       9.758288  1168.248       19.51658  1129.215       19.51658  341.7097 2.855725  335.9497 2.904687  5.760010       4.073373 
1 1 1 17 3  6  o 331.9507 1.941328  1102.573       9.112044  1079.454       18.22409  1125.693       18.22409  328.4684 2.774101  335.4331 2.716501  -6.964752      3.882656 
1 1 1 17 3  7  o 101.1281 1.559607  102.3328       2.229543  98.87537       4.459085  105.7902       4.459085  99.41865 2.242580  102.8375 2.168025  -3.418839      3.119215 
1 1 1 17 3  8  o 184.8999 1.440031  342.0571       3.764373  351.7508       7.528745  332.3634       7.528745  187.5213 2.007438  182.2786 2.065175  5.242661       2.880062 
1 1 1 17 3  9  o 80.16712 1.909990  64.31746       2.164918  65.91692       4.329836  62.71801       4.329836  81.16470 2.667315  79.16955 2.734534  1.995148       3.819980 
1 1 1 17 3  10 o 45.44276 3.144034  20.69597       2.019513  21.45531       4.039027  19.93664       4.039027  46.27825 4.363850  44.60727 4.527319  1.670979       6.288068 
1 1 1 17 3  11 o 152.7262 1.436269  233.3588       3.101973  230.3861       6.203945  236.3315       6.203945  151.7530 2.044093  153.6994 2.018207  -1.946442      2.872539 
1 1 1 17 3  12 o 142.7460 1.576853  203.8901       3.182753  208.0260       6.365506  199.7541       6.365506  144.1947 2.207261  141.2973 2.252522  2.897415       3.153705 
1 1 1 17 3  13 o 232.2021 1.643297  539.5332       5.396140  544.5578       10.79228  534.5086       10.79228  233.2841 2.313120  231.1202 2.334776  2.163864       3.286594 
1 1 1 17 3  14 o 190.0683 1.598823  361.4767       4.297524  363.8032       8.595049  359.1502       8.595049  190.6803 2.253785  189.4563 2.268346  1.224030       3.197646 
1 1 1 17 3  15 o 178.3618 1.597421  318.6793       4.022871  339.5368       8.045741  297.8217       8.045741  184.2088 2.183865  172.5148 2.331898  11.69395       3.194842 
1 1 1 17 3  16 o 138.1179 1.713271  191.0137       3.344314  198.9786       6.688628  183.0487       6.688628  141.0013 2.371832  135.2345 2.472974  5.766785       3.426542 
1 1 1 17 3  17 o 65.49921 3.212090  43.21759       2.956567  37.64373       5.913135  48.79144       5.913135  61.24430 4.827498  69.75411 4.238557  -8.509811      6.424181 
1 1 1 17 3  18 o 134.4679 1.710224  181.1584       3.247378  169.7038       6.494755  192.6131       6.494755  130.2086 2.493981  138.7271 2.340838  -8.518524      3.420448 
1 1 1 17 3  19 o 182.0027 1.651312  331.5879       4.249056  322.2497       8.498112  340.9261       8.498112  179.4373 2.367990  184.5681 2.302162  -5.130783      3.302624 
1 1 1 17 3  20 o 97.93887 2.122983  96.08037       2.940411  96.77508       5.880823  95.38566       5.880823  98.29354 2.991460  97.58421 3.013205  0.7093277      4.245966 
1 1 1 17 3  21 o 33.36050 6.034510  11.68086       2.972723  7.108687       5.945447  16.25304       5.945447  27.30785 9.192509  39.41316 7.820424  -12.10530      12.06902 
1 1 1 17 3  22 o 273.4544 1.863359  748.8678       7.205624  739.6266       14.41125  758.1092       14.41125  271.7647 2.651420  275.1442 2.618854  -3.379456      3.726717 
1 1 1 17 3  23 o 182.6101 1.808032  333.9467       4.669115  331.1679       9.338230  336.7256       9.338230  181.8492 2.567575  183.3710 2.546268  -1.521744      3.616064 
1 1 1 17 3  24 o 111.8690 2.333536  125.6784       3.683592  135.3235       7.367185  116.0332       7.367185  116.1799 3.170593  107.5580 3.424748  8.621872       4.667072 
1 1 1 17 3  25 o 68.44498 4.545063  50.31011       3.990559  26.56064       7.981117  74.05959       7.981117  51.09566 7.809975  85.79430 4.651309  -34.69864      9.090126 
1 1 1 17 3  26 o 109.0804 2.681176  119.5391       4.135963  118.5858       8.271927  120.4922       8.271927  108.6435 3.806913  109.5174 3.776536  -0.8738632     5.362351 
1 1 1 17 3  27 o 64.20612 4.752857  41.95741       4.313681  43.39531       8.627361  40.51952       8.627361  65.32586 6.603328  63.08636 6.837739  2.239494       9.505714 
1 1 1 17 3  28 o 114.0066 3.263804  131.4461       5.250735  121.5262       10.50147  141.3659       10.50147  109.6560 4.788369  118.3571 4.436348  -8.701126      6.527607 
1 1 1 17 3  29 o 65.10007 5.784009  43.92846       5.315359  40.97189       10.63072  46.88502       10.63072  62.82928 8.460003  67.37086 7.889701  -4.541573      11.56802 
1 1 1 17 3  30 o 90.15742 4.670061  84.54491       5.832355  103.6253       11.66471  65.46455       11.66471  100.7391 5.789563  79.57572 7.329314  21.16339       9.340122 
1 1 1 17 3  31 o 25.82597 11.55849  -3.037348      12.31095  -3.037348      12.31095  ?              ?         25.82597 11.55849  ?        ?         ?              ?        
1 1 1 17 3  32 o 26.97808 12.29382  -5.331515      14.73437  -5.331515      14.73437  ?              ?         26.97808 12.29382  ?        ?         ?              ?        
1 1 1 17 3  33 o 36.97573 14.39349  13.82963       15.31599  13.82963       15.31599  ?              ?         36.97573 14.39349  ?        ?         ?              ?        
1 1 1 17 3  34 o 93.44518 9.630195  95.90264       17.99790  95.90264       17.99790  ?              ?         93.44518 9.630195  ?        ?         ?              ?        
1 1 1 17 3  35 o 35.81224 15.27025  11.27696       19.29039  11.27696       19.29039  ?              ?         35.81224 15.27025  ?        ?         ?              ?        
1 1 1 17 4  0  o 31.67888 9.551681  12.44020       5.266891  12.44020       5.266891  12.44020       5.266891  31.67888 9.551681  31.67888 9.551681  0.000000       0.000000 
1 1 1 17 4  1  o 91.09030 1.480264  83.01007       1.906421  85.14268       3.812841  80.87747       3.812841  92.26090 2.066337  89.91971 2.120136  2.341194       2.960528 
1 1 1 17 4  2  o 287.2809 1.825717  825.7709       7.415653  804.7357       14.83131  846.8062       14.83131  283.6198 2.614646  290.9420 2.548843  -7.322174      3.651435 
1 1 1 17 4  3  o 337.5381 2.085582  1140.185       9.952163  1105.885       19.90433  1174.484       19.90433  332.4573 2.993516  342.6189 2.904732  -10.16165      4.171164 
1 1 1 17 4  4  o 208.9647 1.450946  437.2166       4.281368  464.9405       8.562737  409.4927       8.562737  215.5983 1.985808  202.3310 2.116022  13.26726       2.901893 
1 1 1 17 4  5  o 116.6077 1.325165  136.1798       2.181074  126.4054       4.362149  145.9543       4.362149  112.4165 1.940173  120.7988 1.805542  -8.382332      2.650331 
1 1 1 17 4  6  f 234.1741 1.575759  548.5645       5.218422  551.4080       10.43684  545.7209       10.43684  234.7812 2.222675  233.5669 2.234230  1.214249       3.151518 
1 1 1 17 4  7  f 71.79697 1.952763  51.78032       1.971045  45.30172       3.942090  58.25892       3.942090  67.28522 2.929388  76.30872 2.582988  -9.023499      3.905527 
1 1 1 17 4  8  o 60.62222 2.150543  36.80361       1.841796  38.74234       3.683592  34.86488       3.683592  62.22124 2.960076  59.02318 3.120462  3.198063       4.301085 
1 1 1 17 4  9  o 113.1940 1.564149  129.2812       2.471884  152.9983       4.943769  105.5640       4.943769  123.6703 1.998769  102.7176 2.406485  20.95267       3.128298 
1 1 1 17 4  10 o 211.6643 1.452178  448.2674       4.345993  437.5397       8.691985  458.9950       8.691985  209.1302 2.078128  214.1985 2.028956  -5.068253      2.904355 
1 1 1 17 4  11 o 109.1600 1.570729  119.2644       2.423416  123.9497       4.846832  114.5791       4.846832  111.3061 2.177254  107.0140 2.264579  4.292107       3.141458 
1 1 1 17 4  12 o 182.0576 1.456129  331.6526       3.748217  323.4776       7.496434  339.8275       7.496434  179.8125 2.084515  184.3028 2.033728  -4.490341      2.912258 
1 1 1 17 4  13 o 121.0042 1.624528  146.5520       2.778851  141.7214       5.557701  151.3827       5.557701  119.0081 2.335010  123.0002 2.259224  -3.992157      3.249056 
1 1 1 17 4  14 o 200.5501 1.532474  402.4486       4.345993  408.9110       8.691985  395.9862       8.691985  202.1613 2.149765  198.9389 2.184587  3.222351       3.064949 
1 1 1 17 4  15 o 199.4187 1.552867  398.0056       4.378305  387.7143       8.756610  408.2971       8.756610  196.8383 2.224315  201.9991 2.167488  -5.160736      3.105734 
1 1 1 17 4  16 o 43.32649 4.522587  19.80739       2.568821  26.78683       5.137642  12.82795       5.137642  51.66017 4.972537  34.99282 7.555730  16.66735       9.045175 
1 1 1 17 4  17 o 204.9366 1.817734  421.3513       5.250735  381.8011       10.50147  460.9014       10.50147  195.2873 2.688724  214.5860 2.446914  -19.29874      3.635467 
1 1 1 17 4  18 o 106.3627 2.352328  113.3189       3.538188  112.0265       7.076375  114.6114       7.076375  105.7551 3.345642  106.9703 3.307636  -1.215172      4.704655 
1 1 1 17 4  19 o 39.82790 4.630968  16.26920       2.536509  18.19178       5.073017  14.34662       5.073017  42.53056 5.963968  37.12524 7.086223  5.405312       9.261936 
1 1 1 17 4  20 o 56.40412 3.463500  31.95678       2.762694  31.73059       5.525389  32.18296       5.525389  56.20362 4.915510  56.60463 4.880687  -0.4010086     6.927001 
1 1 1 17 4  21 o 168.6765 1.896385  284.9291       4.523710  284.1859       9.047421  285.6723       9.047421  168.4562 2.685393  168.8968 2.678388  -0.4405975     3.792769 
1 1 1 17 4  22 o 52.75572 4.204411  28.04700       3.134285  26.75451       6.268569  29.33949       6.268569  51.53074 6.082359  53.98069 5.806307  -2.449951      8.408822 
1 1 1 17 4  23 o 50.29616 4.692801  25.83362       3.279690  20.35670       6.559380  31.31054       6.559380  44.85149 7.312332  55.74083 5.883819  -10.88934      9.385602 
1 1 1 17 4  24 o 32.84332 6.886077  11.21234       3.441251  9.725976       6.882501  12.69870       6.882501  31.00836 9.872708  34.67827 9.602180  -3.669907      13.77215 
1 1 1 17 4  25 o 107.4738 2.658510  116.0170       4.039027  119.8460       8.078053  112.1880       8.078053  109.2551 3.696877  105.6924 3.821492  3.562714       5.317020 
1 1 1 17 4  26 o 138.7781 2.396993  193.4209       4.701427  201.3051       9.402855  185.5367       9.402855  141.6187 3.319779  135.9375 3.458521  5.681137       4.793986 
1 1 1 17 4  27 o 63.36429 4.993713  41.39194       4.394461  32.57071       8.788922  50.21318       8.788922  56.40356 7.791106  70.32502 6.248788  -13.92146      9.987426 
1 1 1 17 4  29 o 96.04631 4.083660  93.96391       5.541545  89.31096       11.08309  98.61687       11.08309  93.62405 5.918932  98.46856 5.627730  -4.844505      8.167319 
1 1 1 17 4  30 o 36.49170 12.38508  14.08813       10.79228  14.08813       10.79228  ?              ?         36.49170 12.38508  ?        ?         ?              ?        
1 1 1 17 4  31 o 73.37206 8.983927  56.96644       13.18338  56.96644       13.18338  ?              ?         73.37206 8.983927  ?        ?         ?              ?        
1 1 1 17 4  32 o 35.02647 13.97947  10.63072       14.73437  10.63072       14.73437  ?              ?         35.02647 13.97947  ?        ?         ?              ?        
1 1 1 17 4  33 o 53.92312 15.08425  36.83592       16.89929  36.83592       16.89929  ?              ?         53.92312 15.08425  ?        ?         ?              ?        
1 1 1 17 4  34 o 75.72370 12.58801  67.40327       19.06421  67.40327       19.06421  ?              ?         75.72370 12.58801  ?        ?         ?              ?        
1 1 1 17 4  35 o 32.05533 14.57760  0.8078053      20.48594  0.8078053      20.48594  ?              ?         32.05533 14.57760  ?        ?         ?              ?        
1 1 1 17 5  0  o 84.47141 3.126901  71.66849       5.266891  71.66849       5.266891  71.66849       5.266891  84.47141 3.126901  84.47141 3.126901  0.000000       0.000000 
1 1 1 17 5  1  o 434.1528 2.503369  1886.823       15.36446  1826.803       30.72892  1946.843       30.72892  427.2404 3.596209  441.0651 3.483490  -13.82462      5.006737 
1 1 1 17 5  2  o 163.6855 1.364461  268.4499       3.150441  290.6161       6.300881  246.2837       6.300881  170.4565 1.848237  156.9146 2.007743  13.54193       2.728921 
1 1 1 17 5  3  o 211.3194 1.460932  446.9425       4.362149  468.6241       8.724298  425.2610       8.724298  216.4494 2.015320  206.1893 2.115604  10.26007       2.921865 
1 1 1 17 5  4  o 80.40640 1.776425  64.68906       2.019513  66.33698       4.039027  63.04113       4.039027  81.43114 2.480026  79.38165 2.544056  2.049492       3.552851 
1 1 1 17 5  5  o 134.9777 1.321472  182.3378       2.520353  191.0621       5.040706  173.6135       5.040706  138.2094 1.823575  131.7459 1.913040  6.463486       2.642943 
1 1 1 17 5  6  o 208.9385 1.443773  436.7480       4.265213  426.3919       8.530425  447.1041       8.530425  206.4603 2.065876  211.4168 2.017443  -4.956512      2.887545 
1 1 1 17 5  7  o 191.7301 1.448101  367.7615       3.925934  374.8863       7.851868  360.6366       7.851868  193.5881 2.027983  189.8720 2.067674  3.716095       2.896203 
1 1 1 17 5  8  o 336.2978 2.051817  1131.800       9.758288  1126.145       19.51658  1137.455       19.51658  335.4571 2.908953  337.1385 2.894445  -1.681427      4.103635 
1 1 1 17 5  9  o 172.2876 1.467068  297.1754       3.570500  280.8901       7.140999  313.4608       7.140999  167.5614 2.130860  177.0139 2.017074  -9.452438      2.934136 
1 1 1 17 5  10 o 120.5808 1.507252  145.5180       2.568821  139.8796       5.137642  151.1565       5.137642  118.2427 2.172498  122.9188 2.089852  -4.676102      3.014503 
1 1 1 17 5  11 o 152.0735 1.467090  231.5978       3.150441  216.9442       6.300881  246.2514       6.300881  147.2556 2.139437  156.8914 2.008039  -9.635849      2.934180 
1 1 1 17 5  12 o 112.4171 1.562427  126.8577       2.471884  112.4465       4.943769  141.2690       4.943769  106.0074 2.331805  118.8268 2.080241  -12.81944      3.124855 
1 1 1 17 5  13 o 281.6647 1.856976  794.9612       7.383341  739.3358       14.76668  850.5867       14.76668  271.7903 2.716558  291.5391 2.532539  -19.74881      3.713953 
1 1 1 17 5  14 o 98.96039 1.872597  98.50379       2.601133  84.65800       5.202266  112.3496       5.202266  91.96477 2.828402  105.9560 2.454918  -13.99125      3.745194 
1 1 1 17 5  15 o 158.7509 1.576419  252.2453       3.538188  259.1440       7.076375  245.3466       7.076375  160.9237 2.198674  156.5781 2.259695  4.345596       3.152838 
1 1 1 17 5  16 o 140.5075 1.813566  197.6538       3.602812  202.6945       7.205624  192.6131       7.205624  142.3012 2.531821  138.7137 2.597300  3.587494       3.627132 
1 1 1 17 5  17 o 21.76916 5.929428  2.568821       2.698070  5.525389       5.396140  -0.3877466     5.396140  24.87550 8.734989  18.66282 8.020750  6.212673       11.85886 
1 1 1 17 5  18 f 199.6790 1.928354  399.1851       5.444608  391.0747       10.88922  407.2954       10.88922  197.6481 2.754698  201.7098 2.699229  -4.061691      3.856708 
1 1 1 17 5  19 f 195.7388 1.622892  383.5460       4.491398  374.0462       8.982796  393.0457       8.982796  193.3122 2.323391  198.1655 2.266489  -4.853302      3.245784 
1 1 1 17 5  20 o 28.07967 5.173234  6.187789       2.778851  -4.297524      5.557701  16.67310       5.557701  16.12674 7.426479  40.03260 7.203945  -23.90586      10.34647 
1 1 1 17 5  21 o 150.2021 1.905757  226.2825       4.039027  208.7692       8.078053  243.7957       8.078053  144.3722 2.797649  156.0320 2.588590  -11.65979      3.811514 
1 1 1 17 5  22 o 143.0419 1.860949  204.9079       3.764373  207.1859       7.528745  202.6299       7.528745  143.8382 2.617089  142.2457 2.646389  1.592545       3.721898 
1 1 1 17 5  23 o 238.7297 1.780376  570.7952       6.010072  560.4553       12.02014  581.1351       12.02014  236.5641 2.540568  240.8953 2.494890  -4.331207      3.560753 
1 1 1 17 5  24 o 110.6091 2.282566  122.6895       3.570500  122.6248       7.140999  122.7541       7.140999  110.5798 3.228889  110.6383 3.227184  -0.5841827E-01 4.565133 
1 1 1 17 5  25 o 111.2251 2.301240  124.1274       3.618968  127.1162       7.237936  121.1385       7.237936  112.5687 3.214896  109.8815 3.293518  2.687225       4.602479 
1 1 1 17 5  26 o 47.67820 6.703465  24.84809       4.426773  36.64205       8.853546  13.05413       8.853546  59.94253 7.385029  35.41387 11.18960  24.52866       13.40693 
1 1 1 17 5  27 o 74.96269 4.121120  57.16031       4.345993  63.81662       8.691985  50.50399       8.691985  79.40244 5.473374  70.52293 6.162524  8.879509       8.242241 
1 1 1 17 5  28 o 66.08605 5.212836  44.99475       4.846832  39.87327       9.693664  50.11625       9.693664  62.21119 7.790933  69.96091 6.927914  -7.749725      10.42567 
1 1 1 17 5  29 o 31.89046 11.92814  9.015107       10.24297  9.015107       10.24297  ?              ?         31.89046 11.92814  ?        ?         ?              ?        
1 1 1 17 5  30 o 75.64327 5.510420  59.61603       5.864666  66.30466       11.72933  52.92741       11.72933  80.06444 7.324934  71.22211 8.234335  8.842331       11.02084 
1 1 1 17 5  31 o 39.27186 13.54448  17.02854       12.92488  17.02854       12.92488  ?              ?         39.27186 13.54448  ?        ?         ?              ?        
1 1 1 17 5  32 o 63.39630 11.85643  46.04491       14.47587  46.04491       14.47587  ?              ?         63.39630 11.85643  ?        ?         ?              ?        
1 1 1 17 5  33 o 37.10905 14.67228  13.82963       16.09148  13.82963       16.09148  ?              ?         37.10905 14.67228  ?        ?         ?              ?        
1 1 1 17 5  34 o 56.92913 15.46484  42.97524       18.06253  42.97524       18.06253  ?              ?         56.92913 15.46484  ?        ?         ?              ?        
1 1 1 17 6  0  o 168.6410 2.933518  284.7353       9.887537  284.7353       9.887537  284.7353       9.887537  168.6410 2.933518  168.6410 2.933518  0.000000       0.000000 
1 1 1 17 6  1  o 254.0151 1.691054  645.4849       6.074697  649.8633       12.14939  641.1066       12.14939  254.8769 2.383384  253.1533 2.399612  1.723633       3.382108 
1 1 1 17 6  2  o 286.9395 1.738222  824.4138       7.044063  774.9761       14.08813  873.8515       14.08813  278.3249 2.530878  295.5541 2.383341  -17.22928      3.476443 
1 1 1 17 6  3  o 39.87611 3.410415  15.92992       1.922577  16.41460       3.845154  15.44524       3.845154  40.48384 4.748997  39.26838 4.895993  1.215469       6.820830 
1 1 1 17 6  4  o 235.1957 1.584007  553.4921       5.266891  570.1167       10.53378  536.8674       10.53378  238.7299 2.206213  231.6615 2.273529  7.068420       3.168014 
1 1 1 17 6  5  o 175.3303 1.493443  307.6931       3.699748  322.7021       7.399497  292.6840       7.399497  179.6105 2.059874  171.0500 2.162963  8.560440       2.986886 
1 1 1 17 6  6  o 228.5655 1.520227  522.7954       4.911457  503.4243       9.822913  542.1666       9.822913  224.3279 2.189409  232.8031 2.109704  -8.475128      3.040455 
1 1 1 17 6  7  o 170.0860 1.377492  289.4690       3.312002  299.1465       6.624004  279.7915       6.624004  172.9309 1.915217  167.2411 1.980375  5.689774       2.754985 
1 1 1 17 6  8  o 218.3334 1.591246  477.0414       4.911457  462.0001       9.822913  492.0827       9.822913  214.8888 2.285580  221.7780 2.214582  -6.889160      3.182492 
1 1 1 17 6  9  o 167.1023 1.346969  279.3552       3.182753  284.3475       6.365506  274.3630       6.365506  168.5961 1.887798  165.6086 1.921853  2.987518       2.693938 
1 1 1 17 6  10 o 286.2030 1.814109  820.2456       7.334872  776.7210       14.66974  863.7701       14.66974  278.5992 2.632769  293.8068 2.496495  -15.20758      3.628217 
1 1 1 17 6  11 o 131.7838 1.535004  173.8074       2.859631  179.5267       5.719262  168.0882       5.719262  133.9538 2.134790  129.6139 2.206270  4.339890       3.070009 
1 1 1 17 6  12 o 187.2918 1.495793  351.1853       3.958246  333.7529       7.916492  368.6177       7.916492  182.6379 2.167264  191.9456 2.062171  -9.307648      2.991585 
1 1 1 17 6  13 o 97.88748 1.952408  96.01575       2.698070  102.5590       5.396140  89.47252       5.396140  101.2297 2.665295  94.54527 2.853734  6.684441       3.904817 
1 1 1 17 6  14 o 212.7868 1.680728  453.1788       5.056861  443.3882       10.11372  462.9694       10.11372  210.4863 2.402466  215.0874 2.351073  -4.601135      3.361456 
1 1 1 17 6  15 o 241.5910 1.830196  584.2856       6.252413  594.0601       12.50483  574.5111       12.50483  243.6139 2.566525  239.5681 2.609869  4.045883       3.660392 
1 1 1 17 6  16 o 130.2545 1.701769  169.8330       3.134285  166.3110       6.268569  173.3550       6.268569  128.9026 2.431515  131.6065 2.381557  -2.703949      3.403539 
1 1 1 17 6  17 o 24.01934 5.975509  4.959925       2.568821  3.101973       5.137642  6.817877       5.137642  21.67032 8.356729  26.36836 8.543531  -4.698042      11.95102 
1 1 1 17 6  18 o 110.9285 2.204121  123.2388       3.457407  121.2354       6.914814  125.2421       6.914814  110.0255 3.142368  111.8315 3.091621  -1.805992      4.408242 
1 1 1 17 6  19 o 115.3374 1.813674  133.2394       2.956567  138.5225       5.913135  127.9564       5.913135  117.6277 2.513496  113.0472 2.615339  4.580513       3.627349 
1 1 1 17 6  20 o 247.0453 1.882160  611.1694       6.575536  617.4218       13.15107  604.9169       13.15107  248.3108 2.648107  245.7799 2.675376  2.530869       3.764320 
1 1 1 17 6  21 o 81.87106 2.512010  67.20940       2.908099  65.94923       5.816198  68.46958       5.816198  81.10145 3.585755  82.64066 3.518969  -1.539215      5.024021 
1 1 1 17 6  22 o 178.6634 1.893286  319.7617       4.782208  329.0676       9.564416  310.4557       9.564416  181.2677 2.638202  176.0591 2.716252  5.208649       3.786573 
1 1 1 17 6  23 o 131.7558 2.048646  174.0820       3.812841  183.7272       7.625682  164.4369       7.625682  135.4160 2.815650  128.0955 2.976561  7.320511       4.097291 
1 1 1 17 6  24 o 213.0985 1.887071  455.0045       5.686950  452.6941       11.37390  457.3148       11.37390  212.5564 2.675501  213.6406 2.661924  -1.084167      3.774141 
1 1 1 17 6  25 o 129.1275 2.207518  167.4742       4.022871  179.8821       8.045741  155.0663       8.045741  133.9320 3.003666  124.3230 3.235822  9.609009       4.415037 
1 1 1 17 6  26 o 19.17945 6.212346  -6.769409      3.958246  -0.9370542     7.916492  -12.60176      7.916492  22.06157 9.600965  16.29734 7.886345  5.764227       12.42469 
1 1 1 17 6  27 o 172.0636 2.304432  297.4662       5.606169  290.0667       11.21234  304.8657       11.21234  169.9134 3.299427  174.2139 3.217981  -4.300430      4.608863 
1 1 1 17 6  28 o 127.7338 2.848566  164.6954       5.137642  175.2615       10.27528  154.1293       10.27528  131.8697 3.895998  123.5978 4.156743  8.271957       5.697132 
1 1 1 17 6  29 o 105.9871 3.648499  115.1123       5.396140  136.2929       10.79228  93.93162       10.79228  115.9791 4.652681  95.99496 5.621274  19.98418       7.296998 
1 1 1 17 6  30 o 82.32552 5.243314  70.79606       6.026228  58.22661       12.05246  83.36551       12.05246  74.69152 8.068155  89.95951 6.698822  -15.26799      10.48663 
1 1 1 17 6  31 o 80.74220 8.343960  68.82501       13.47419  68.82501       13.47419  ?              ?         80.74220 8.343960  ?        ?         ?              ?        
1 1 1 17 6  32 o 72.46635 10.21094  57.35418       14.79899  57.35418       14.79899  ?              ?         72.46635 10.21094  ?        ?         ?              ?        
1 1 1 17 6  33 o 36.47774 14.56303  12.92488       15.99454  12.92488       15.99454  ?              ?         36.47774 14.56303  ?        ?         ?              ?        
1 1 1 17 6  34 o 29.34736 13.56579  -5.428452      18.77340  -5.428452      18.77340  ?              ?         29.34736 13.56579  ?        ?         ?              ?        
1 1 1 17 7  0  o 229.0540 3.140088  525.1381       14.37893  525.1381       14.37893  525.1381       14.37893  229.0540 3.140088  229.0540 3.140088  0.000000       0.000000 
1 1 1 17 7  1  o 323.1617 1.923107  1044.896       8.788922  1040.679       17.57784  1049.113       17.57784  322.5093 2.725168  323.8142 2.714187  -1.304840      3.846213 
1 1 1 17 7  2  o 58.78710 2.093326  34.73563       1.728703  39.35628       3.457407  30.11498       3.457407  62.71709 2.756351  54.85712 3.151284  7.859966       4.186653 
1 1 1 17 7  3  o 275.4455 1.725971  759.2239       6.720941  735.8783       13.44188  782.5695       13.44188  271.2077 2.478153  279.6833 2.403054  -8.475555      3.451943 
1 1 1 17 7  4  o 353.2293 2.118508  1248.641       10.58225  1233.551       21.16450  1263.731       21.16450  351.0933 3.014085  355.3653 2.977851  -4.271942      4.237016 
1 1 1 17 7  5  o 324.8722 1.997415  1056.141       9.176668  1064.720       18.35334  1047.562       18.35334  326.1925 2.813268  323.5518 2.836229  2.640686       3.994830 
1 1 1 17 7  6  o 89.62303 1.682412  80.76438       2.116450  92.12212       4.232900  69.40664       4.232900  95.95943 2.205568  83.28664 2.541164  12.67280       3.364824 
1 1 1 17 7  7  o 83.80495 1.816245  70.35985       2.148762  65.52917       4.297524  75.19052       4.297524  80.92285 2.655322  86.68703 2.478759  -5.764183      3.632489 
1 1 1 17 7  8  o 81.20773 1.880865  66.22388       2.148762  58.42048       4.297524  74.02729       4.297524  76.40314 2.812401  86.01232 2.498203  -9.609184      3.761730 
1 1 1 17 7  9  o 162.2778 1.490605  264.0716       3.408938  238.6580       6.817877  289.4851       6.817877  154.4475 2.207183  170.1081 2.003984  -15.66055      2.981209 
1 1 1 17 7  10 o 69.17603 2.381032  47.95132       2.326479  45.20479       4.652959  50.69786       4.652959  67.19085 3.462494  71.16120 3.269309  -3.970352      4.762064 
1 1 1 17 7  11 o 206.9414 1.579152  428.5569       4.620646  438.2505       9.241293  418.8632       9.241293  209.2835 2.207841  204.5992 2.258389  4.684265       3.158303 
1 1 1 17 7  12 o 219.0636 1.606216  480.1757       4.976081  478.5762       9.952163  481.7751       9.952163  218.6985 2.275315  219.4286 2.267745  -0.7301178     3.212433 
1 1 1 17 7  13 o 48.92512 3.532090  24.25032       2.407260  29.04868       4.814519  19.45195       4.814519  53.82891 4.472058  44.02134 5.468394  9.807571       7.064179 
1 1 1 17 7  14 o 90.24063 2.071114  81.73375       2.633445  89.79564       5.266891  73.67184       5.266891  94.70752 2.780609  85.77375 3.070223  8.933769       4.142228 
1 1 1 17 7  15 o 152.2563 2.129517  232.5833       4.572178  212.2912       9.144357  252.8754       9.144357  145.5925 3.140394  158.9201 2.877030  -13.32758      4.259035 
1 1 1 17 7  16 o 83.29863 2.295297  69.60050       2.698070  64.33363       5.396140  74.86740       5.396140  80.13718 3.366814  86.46008 3.120596  -6.322899      4.590595 
1 1 1 17 7  17 o 84.79791 2.242275  72.13702       2.681914  78.16325       5.363828  66.11079       5.363828  88.35120 3.035515  81.24462 3.301035  7.106575       4.484550 
1 1 1 17 7  18 o 207.1297 1.941558  429.5909       5.686950  423.9362       11.37390  435.2455       11.37390  205.7647 2.763812  208.4947 2.727623  -2.729996      3.883115 
1 1 1 17 7  19 o 213.7481 1.760068  457.7025       5.315359  434.6639       10.63072  480.7411       10.63072  208.3589 2.551059  219.1373 2.425584  -10.77840      3.520137 
1 1 1 17 7  20 f 156.1009 1.785870  244.0057       3.942090  247.9962       7.884180  240.0151       7.884180  157.3791 2.504837  154.8227 2.546197  2.556396       3.571740 
1 1 1 17 7  21 o 233.2028 1.729322  544.5093       5.703105  539.6463       11.40621  549.3723       11.40621  232.1601 2.456540  234.2454 2.434671  -2.085297      3.458643 
1 1 1 17 7  22 o 116.9100 2.008159  137.1492       3.312002  126.0499       6.624004  148.2484       6.624004  112.1631 2.952845  121.6569 2.722411  -9.493843      4.016319 
1 1 1 17 7  23 o 115.0123 2.278112  132.7709       3.699748  141.2044       7.399497  124.3374       7.399497  118.6786 3.117451  111.3460 3.322751  7.332687       4.556223 
1 1 1 17 7  24 o 139.6945 2.178643  195.8766       4.297524  208.3168       8.595049  183.4364       8.595049  144.1471 2.981346  135.2418 3.177660  8.905304       4.357286 
1 1 1 17 7  25 o 122.8808 2.324224  151.5281       4.039027  151.6735       8.078053  151.3827       8.078053  122.9399 3.285366  122.8216 3.288531  0.1183167      4.648448 
1 1 1 17 7  26 o 136.8971 2.372651  188.3641       4.588334  198.6232       9.176668  178.1049       9.176668  140.6441 3.262372  133.1501 3.445987  7.494034       4.745302 
1 1 1 17 7  27 o 101.7392 3.177299  105.4186       4.507554  125.4683       9.015107  85.36887       9.015107  111.5927 4.039292  91.88568 4.905611  19.70699       6.354597 
1 1 1 17 7  28 o 71.21217 5.367504  53.52518       5.186110  70.34369       10.37222  36.70667       10.37222  83.02090 6.246752  59.40344 8.730319  23.61746       10.73501 
1 1 1 17 7  29 o 46.93929 11.44552  24.71884       10.66303  24.71884       10.66303  ?              ?         46.93929 11.44552  ?        ?         ?              ?        
1 1 1 17 7  30 o 67.66053 5.354365  47.70898       5.105330  43.26605       10.21066  52.15191       10.21066  64.37728 7.930329  70.94378 7.196303  -6.566498      10.70873 
1 1 1 17 7  31 o 77.79453 8.099390  63.84894       12.60176  63.84894       12.60176  ?              ?         77.79453 8.099390  ?        ?         ?              ?        
1 1 1 17 7  32 o 44.22780 14.39174  23.71717       14.57281  23.71717       14.57281  ?              ?         44.22780 14.39174  ?        ?         ?              ?        
1 1 1 17 7  33 o 48.93338 15.03124  30.53504       16.12379  30.53504       16.12379  ?              ?         48.93338 15.03124  ?        ?         ?              ?        
1 1 1 17 7  34 o 93.97009 9.885872  98.74612       18.57952  98.74612       18.57952  ?              ?         93.97009 9.885872  ?        ?         ?              ?        
1 1 1 17 8  0  o 99.38233 3.422758  99.16618       6.785565  99.16618       6.785565  99.16618       6.785565  99.38233 3.422758  99.38233 3.422758  0.000000       0.000000 
1 1 1 17 8  1  o 49.21419 2.553866  24.39573       1.761016  28.20856       3.522031  20.58288       3.522031  53.08791 3.317168  45.34047 3.883982  7.747444       5.107732 
1 1 1 17 8  2  f 370.0843 2.174405  1371.217       11.37390  1317.918       22.74780  1424.516       22.74780  362.8833 3.134313  377.2852 3.014669  -14.40189      4.348810 
1 1 1 17 8  3  o 218.3147 1.494422  477.4453       4.604490  442.2250       9.208981  512.6656       9.208981  210.2483 2.190025  226.3811 2.033955  -16.13283      2.988843 
1 1 1 17 8  4  o 321.7887 1.934850  1036.172       8.805079  1036.382       17.61016  1035.962       17.61016  321.8214 2.736014  321.7561 2.736569  0.6524658E-01  3.869701 
1 1 1 17 8  5  o 378.6542 2.230422  1435.486       11.93936  1390.039       23.87873  1480.933       23.87873  372.6531 3.203882  384.6554 3.103912  -12.00229      4.460844 
1 1 1 17 8  6  o 136.6421 1.379505  186.7807       2.665757  186.1507       5.331515  187.4108       5.331515  136.4115 1.954203  136.8726 1.947619  -0.4611206     2.759009 
1 1 1 17 8  7  o 265.6259 1.745144  706.8943       6.543223  656.6811       13.08645  757.1075       13.08645  256.1741 2.554210  275.0778 2.378681  -18.90372      3.490288 
1 1 1 17 8  8  o 226.7803 1.608675  514.9275       5.153798  542.2959       10.30760  487.5590       10.30760  232.8145 2.213693  220.7462 2.334717  12.06825       3.217350 
1 1 1 17 8  9  o 187.7599 1.460273  352.7039       3.877466  354.4327       7.754931  350.9753       7.754931  188.2203 2.060068  187.2996 2.070194  0.9206848      2.920545 
1 1 1 17 8  10 o 178.2357 1.435872  317.8553       3.618968  322.8636       7.237936  312.8469       7.237936  179.6406 2.014560  176.8307 2.046573  2.809982       2.871743 
1 1 1 17 8  11 o 198.6931 1.564591  395.1299       4.394461  408.7172       8.788922  381.5426       8.788922  202.1122 2.174268  195.2739 2.250409  6.838333       3.129182 
1 1 1 17 8  12 o 159.5033 1.597191  254.5718       3.602812  254.5233       7.205624  254.6202       7.205624  159.4881 2.258985  159.5185 2.258555  -0.3038025E-01 3.194383 
1 1 1 17 8  13 f 124.4197 1.634400  154.9209       2.875787  155.8418       5.751574  154.0000       5.751574  124.7898 2.304505  124.0496 2.318255  0.7401581      3.268800 
1 1 1 17 8  14 o 104.8122 1.726411  110.1362       2.552665  101.2019       5.105330  119.0705       5.105330  100.5502 2.538697  109.0743 2.340299  -8.524124      3.452823 
1 1 1 17 8  15 f 252.3087 2.137133  637.5038       7.625682  637.8431       15.25136  637.1646       15.25136  252.3760 3.021556  252.2415 3.023167  0.1344757      4.274265 
1 1 1 17 8  16 o 124.4142 1.849228  155.1471       3.247378  144.0155       6.494755  166.2786       6.494755  119.9406 2.707488  128.8878 2.519539  -8.947159      3.698455 
1 1 1 17 8  17 o 93.72582 2.804631  88.84244       3.667436  72.15318       7.334872  105.5317       7.334872  84.82259 4.323655  102.6291 3.573488  -17.80646      5.609261 
1 1 1 17 8  18 o 118.8423 2.115116  141.4790       3.554343  144.2094       7.108687  138.7486       7.108687  119.9910 2.962174  117.6936 3.019998  2.297478       4.230233 
1 1 1 17 8  19 o 129.1758 1.734843  167.1511       3.166597  175.0353       6.333194  159.2669       6.333194  132.2276 2.394809  126.1241 2.510699  6.103447       3.469686 
1 1 1 17 8  20 o 108.5449 2.104961  118.0365       3.231221  117.6488       6.462442  118.4243       6.462442  108.3663 2.981759  108.7235 2.971962  -0.3572159     4.209922 
1 1 1 17 8  21 o 200.8025 1.772719  404.2581       5.024549  432.9837       10.04910  375.5325       10.04910  207.9552 2.416170  193.6498 2.594658  14.30539       3.545437 
1 1 1 17 8  22 o 102.0240 2.309469  104.4331       3.328158  110.3462       6.656316  98.51994       6.656316  104.9220 3.172032  99.12613 3.357498  5.795822       4.618937 
1 1 1 17 8  23 o 27.19224 6.908161  6.462442       3.392782  5.719262       6.785565  7.205624       6.785565  26.38979 9.740597  27.99470 9.798548  -1.604908      13.81632 
1 1 1 17 8  24 o 152.5279 2.149858  233.3265       4.636803  229.0290       9.273605  237.6240       9.273605  151.1192 3.068309  153.9367 3.012149  -2.817535      4.299716 
1 1 1 17 8  25 o 123.8632 2.338391  154.6463       4.071339  174.1628       8.142678  135.1297       8.142678  131.7415 3.090400  115.9849 3.510231  15.75655       4.676783 
1 1 1 17 8  26 o 89.18571 3.241086  82.08918       3.942090  106.7919       7.884180  57.38649       7.884180  103.0347 3.825982  75.33671 5.232629  27.69802       6.482171 
1 1 1 17 8  27 o 85.01540 3.979659  74.52812       4.669115  92.96224       9.338230  56.09401       9.338230  95.85704 4.870915  74.17376 6.294834  21.68328       7.959318 
1 1 1 17 8  28 o 90.39906 4.075756  83.94713       5.137642  99.78011       10.27528  68.11415       10.27528  99.15633 5.181355  81.64179 6.292907  17.51453       8.151511 
1 1 1 17 8  29 o 51.61470 6.009829  28.35397       4.249056  24.29879       8.498112  32.40915       8.498112  47.30902 9.313239  55.92037 7.598405  -8.611343      12.01966 
1 1 1 17 8  30 o 31.99265 12.22425  9.047421       10.92153  9.047421       10.92153  ?              ?         31.99265 12.22425  ?        ?         ?              ?        
1 1 1 17 8  31 o 118.8952 4.228057  145.6958       7.108687  147.6345       14.21737  143.7570       14.21737  119.7105 5.938233  118.0799 6.020236  1.630623       8.456114 
1 1 1 17 8  32 o 30.13643 12.72715  4.717583       13.18338  4.717583       13.18338  ?              ?         30.13643 12.72715  ?        ?         ?              ?        
1 1 1 17 8  33 f 85.67207 8.674716  79.42342       14.86362  79.42342       14.86362  ?              ?         85.67207 8.674716  ?        ?         ?              ?        
1 1 1 17 8  34 o 54.61572 15.13558  40.22871       17.09316  40.22871       17.09316  ?              ?         54.61572 15.13558  ?        ?         ?              ?        
1 1 1 17 9  0  o 175.8946 2.701848  309.7126       9.499791  309.7126       9.499791  309.7126       9.499791  175.8946 2.701848  175.8946 2.701848  0.000000       0.000000 
1 1 1 17 9  1  o 91.11335 1.743694  83.09085       2.245699  86.11205       4.491398  80.06966       4.491398  92.77128 2.420683  89.45542 2.510411  3.315857       3.487387 
1 1 1 17 9  2  o 220.9710 1.499318  488.4961       4.685271  484.8125       9.370542  492.1797       9.370542  220.1375 2.128339  221.8045 2.112343  -1.666992      2.998636 
1 1 1 17 9  3  o 68.15469 2.059502  46.70731       1.971045  53.08897       3.942090  40.32565       3.942090  72.83643 2.706125  63.47293 3.105331  9.363499       4.119004 
1 1 1 17 9  4  o 170.2214 1.429530  289.8729       3.441251  291.6501       6.882501  288.0957       6.882501  170.7434 2.015452  169.6993 2.027852  1.044052       2.859061 
1 1 1 17 9  5  o 87.56621 1.686805  76.83845       2.084138  70.86069       4.168275  82.81619       4.168275  84.15292 2.476608  90.97948 2.290778  -6.826561      3.373610 
1 1 1 17 9  6  o 61.09488 2.450955  37.38523       2.116450  38.83928       4.232900  35.93118       4.232900  62.28487 3.398017  59.90488 3.533017  2.379982       4.901911 
1 1 1 17 9  7  o 230.0622 1.604035  529.5972       5.218422  521.8746       10.43684  537.3198       10.43684  228.3838 2.284936  231.7405 2.251838  -3.356766      3.208069 
1 1 1 17 9  8  o 145.1935 1.463866  210.9503       3.005036  205.3764       6.010072  216.5242       6.010072  143.2741 2.097404  147.1130 2.042672  -3.838913      2.927732 
1 1 1 17 9  9  o 258.2566 1.698643  667.4249       6.203945  666.1808       12.40789  668.6689       12.40789  258.0158 2.404483  258.4975 2.400002  -0.4816895     3.397286 
1 1 1 17 9  10 f 175.9289 1.521801  309.9872       3.780529  329.6492       7.561058  290.3253       7.561058  181.5170 2.082741  170.3409 2.219391  11.17610       3.043601 
1 1 1 17 9  11 o 114.0415 1.753085  130.1536       2.827319  129.3458       5.654637  130.9614       5.654637  113.6874 2.486924  114.3957 2.471525  -0.7083511     3.506170 
1 1 1 17 9  12 o 235.6696 1.672819  555.9316       5.573857  541.3911       11.14771  570.4721       11.14771  232.5847 2.396485  238.7545 2.334555  -6.169861      3.345637 
1 1 1 17 9  13 o 96.34589 1.897352  93.31768       2.568821  81.23291       5.137642  105.4025       5.137642  90.07434 2.851890  102.6174 2.503299  -12.54311      3.794704 
1 1 1 17 9  14 o 84.39325 2.280027  71.45846       2.714226  65.56148       5.428452  77.35544       5.428452  80.89950 3.355059  87.88700 3.088313  -6.987503      4.560055 
1 1 1 17 9  15 o 152.8142 1.651327  234.3443       3.554343  210.1263       7.108687  258.5623       7.108687  144.8902 2.453129  160.7382 2.211262  -15.84801      3.302654 
1 1 1 17 9  16 o 210.6664 1.736380  444.3737       5.169954  426.3597       10.33991  462.3878       10.33991  206.3909 2.504933  214.9419 2.405280  -8.550995      3.472760 
1 1 1 17 9  17 o 205.2821 1.769978  421.9167       5.137642  413.1763       10.27528  430.6572       10.27528  203.1532 2.528949  207.4110 2.477035  -4.257782      3.539955 
1 1 1 17 9  18 o 132.7131 2.040191  176.4085       3.828998  174.7445       7.657995  178.0726       7.657995  132.0862 2.898864  133.3400 2.871603  -1.253876      4.080382 
1 1 1 17 9  19 o 20.54060 5.973028  1.373269       2.795006  1.744860       5.590013  1.001679       5.590013  20.88635 8.499933  20.19485 8.394009  0.6915035      11.94606 
1 1 1 17 9  20 o 69.05930 2.944024  48.20983       2.843475  40.00252       5.686950  56.41713       5.686950  63.11709 4.505079  75.00152 3.791223  -11.88443      5.888048 
1 1 1 17 9  21 f 18.05346 5.403611  -4.862989      2.875787  -14.12044      5.751574  4.394461       5.751574  12.22878 6.076867  23.87814 8.936875  -11.64936      10.80722 
1 1 1 17 9  22 o 57.55515 4.157974  33.78242       3.328158  40.77802       6.656316  26.78683       6.656316  63.63244 5.230285  51.47784 6.465224  12.15460       8.315948 
1 1 1 17 9  23 o 147.8872 2.067388  219.5776       4.313681  236.8808       8.627361  202.2745       8.627361  153.7373 2.805877  142.0371 3.037010  11.70024       4.134777 
1 1 1 17 9  24 o 36.38180 5.905904  13.05413       3.683592  26.49602       7.367185  -0.3877466     7.367185  51.05320 7.215203  21.71040 9.351986  29.34281       11.81181 
1 1 1 17 9  25 o 158.7163 1.929016  252.6330       4.329836  252.0353       8.659673  253.2308       8.659673  158.5280 2.731276  158.9046 2.724802  -0.3766327     3.858033 
1 1 1 17 9  26 o 99.80652 3.195316  100.5556       4.507554  104.4331       9.015107  96.67815       9.015107  101.7490 4.430071  97.86402 4.605936  3.884987       6.390632 
1 1 1 17 9  27 o 103.5228 3.078900  108.2298       4.507554  107.5997       9.015107  108.8599       9.015107  103.2185 4.367003  103.8271 4.341403  -0.6086502     6.157799 
1 1 1 17 9  28 o 107.6996 3.060419  117.4711       4.652959  125.5006       9.305918  109.4415       9.305918  111.4274 4.175778  103.9718 4.475212  7.455551       6.120837 
1 1 1 17 9  29 o 17.84563 8.389826  -7.657995      7.754931  -7.657995      7.754931  ?              ?         17.84563 8.389826  ?        ?         ?              ?        
1 1 1 17 9  30 o 60.36684 6.771093  37.77298       8.174990  37.77298       8.174990  ?              ?         60.36684 6.771093  ?        ?         ?              ?        
1 1 1 17 9  31 o 83.78772 5.572553  72.12086       9.338230  72.12086       9.338230  ?              ?         83.78772 5.572553  ?        ?         ?              ?        
1 1 1 17 9  32 o 49.99983 9.683869  28.04700       9.338230  28.04700       9.338230  ?              ?         49.99983 9.683869  ?        ?         ?              ?        
1 1 1 17 9  33 o 21.26055 9.973883  -8.078053      10.79228  -8.078053      10.79228  ?              ?         21.26055 9.973883  ?        ?         ?              ?        
1 1 1 17 9  34 o 35.43519 14.11444  13.79731       14.99287  13.79731       14.99287  ?              ?         35.43519 14.11444  ?        ?         ?              ?        
1 1 1 17 10 0  o 153.8459 2.784932  237.0101       8.562737  237.0101       8.562737  237.0101       8.562737  153.8459 2.784932  153.8459 2.784932  0.000000       0.000000 
1 1 1 17 10 1  o 37.71522 3.546079  14.26584       1.890265  13.70038       3.780529  14.83131       3.780529  36.96556 5.113582  38.46487 4.914262  -1.499302      7.092157 
1 1 1 17 10 2  o 123.8999 1.420248  153.5961       2.488041  157.2635       4.976081  149.9287       4.976081  125.3800 1.984401  122.4200 2.032382  2.959999       2.840497 
1 1 1 17 10 3  o 177.4859 1.455082  315.2057       3.651280  306.6106       7.302560  323.8007       7.302560  175.0646 2.085676  179.9073 2.029535  -4.842651      2.910164 
1 1 1 17 10 4  f 116.9929 1.523323  136.9392       2.520353  137.7147       5.040706  136.1637       5.040706  117.3244 2.148192  116.6615 2.160398  0.6628571      3.046645 
1 1 1 17 10 5  o 227.9925 1.538520  520.1136       4.959925  509.8544       9.919850  530.3727       9.919850  225.7426 2.197159  230.2424 2.154219  -4.499741      3.077039 
1 1 1 17 10 6  o 118.3028 1.593463  140.0411       2.665757  138.1024       5.331515  141.9799       5.331515  117.4834 2.269050  119.1222 2.237834  -1.638786      3.186925 
1 1 1 17 10 7  o 127.4129 1.541067  162.9828       2.762694  181.9177       5.525389  144.0478       5.525389  134.8434 2.048817  119.9823 2.302585  14.86111       3.082134 
1 1 1 17 10 8  o 167.3800 1.494728  280.3085       3.538188  280.2761       7.076375  280.3408       7.076375  167.3703 2.113987  167.3896 2.113743  -0.1930237E-01 2.989457 
1 1 1 17 10 9  o 244.0559 1.681522  596.2734       5.800042  620.7823       11.60008  571.7646       11.60008  249.0771 2.328614  239.0348 2.426443  10.04228       3.363045 
1 1 1 17 10 10 o 282.2935 1.813864  797.8047       7.237936  769.4831       14.47587  826.1263       14.47587  277.2771 2.610362  287.3098 2.519209  -10.03268      3.627727 
1 1 1 17 10 11 o 114.0331 1.693332  130.1536       2.730382  132.7386       5.460764  127.5686       5.460764  115.1665 2.370813  112.8996 2.418416  2.266869       3.386663 
1 1 1 17 10 12 o 23.99141 5.758198  5.202266       2.391104  3.198909       4.782208  7.205624       4.782208  21.29444 8.102817  26.68839 8.183626  -5.393953      11.51640 
1 1 1 17 10 13 o 189.5530 1.627613  359.6511       4.362149  350.9106       8.724298  368.3915       8.724298  187.2475 2.329617  191.8586 2.273627  -4.611084      3.255226 
1 1 1 17 10 14 f 180.8876 1.977629  327.6943       5.056861  316.5951       10.11372  338.7935       10.11372  177.8196 2.843816  183.9556 2.748958  -6.136002      3.955257 
1 1 1 17 10 15 o 199.2908 1.743208  397.6018       4.911457  385.9048       9.822913  409.2988       9.822913  196.3562 2.501300  202.2255 2.428703  -5.869324      3.486417 
1 1 1 17 10 16 o 75.09431 2.539657  57.17647       2.649601  44.91398       5.299203  69.43894       5.299203  66.92959 3.958790  83.25903 3.182359  -16.32944      5.079313 
1 1 1 17 10 17 o 100.5762 1.920186  101.3150       2.730382  98.45531       5.460764  104.1746       5.460764  99.15459 2.753662  101.9978 2.676902  -2.843262      3.840372 
1 1 1 17 10 18 o 178.4427 1.824622  318.8408       4.604490  317.0797       9.208981  320.6018       9.208981  177.9492 2.587531  178.9361 2.573260  -0.9868927     3.649244 
1 1 1 17 10 19 o 100.3305 1.902064  100.8303       2.698070  98.09988       5.396140  103.5606       5.396140  98.96976 2.726156  101.6912 2.653200  -2.721397      3.804129 
1 1 1 17 10 20 o 116.6239 1.753533  136.1960       2.891943  137.9408       5.783886  134.4511       5.783886  117.3720 2.463913  115.8758 2.495726  1.496147       3.507066 
1 1 1 17 10 21 o 137.6639 1.717857  189.7858       3.344314  187.9602       6.688628  191.6114       6.688628  137.0009 2.441090  138.3270 2.417687  -1.326157      3.435714 
1 1 1 17 10 22 o 159.6470 1.769255  255.4765       3.990559  268.6114       7.981117  242.3416       7.981117  163.7607 2.436823  155.5333 2.565727  8.227463       3.538511 
1 1 1 17 10 23 f 164.0459 1.692367  269.5970       3.925934  273.3613       7.851868  265.8326       7.851868  165.1933 2.376570  162.8986 2.410048  2.294708       3.384733 
1 1 1 17 10 24 o 93.63387 6.592195  90.95887       8.643517  105.1762       17.28703  76.74151       17.28703  101.2259 8.538841  86.04187 10.04571  15.18401       13.18439 
1 1 1 17 10 25 o 127.8638 4.974377  166.8764       8.982796  176.7155       17.96559  157.0374       17.96559  131.7113 6.820064  124.0164 7.243234  7.694954       9.948754 
1 1 1 17 10 26 o 162.3238 3.886249  267.4159       8.918171  275.4616       17.83634  259.3701       17.83634  164.8021 5.411444  159.8455 5.579246  4.956604       7.772497 
1 1 1 17 10 27 o 76.37788 8.334228  60.52078       12.73101  60.52078       12.73101  ?              ?         76.37788 8.334228  ?        ?         ?              ?        
1 1 1 17 10 28 o 71.28426 10.38027  54.25220       14.79899  54.25220       14.79899  ?              ?         71.28426 10.38027  ?        ?         ?              ?        
1 1 1 17 10 29 o 45.85485 15.73157  24.46035       17.41628  24.46035       17.41628  ?              ?         45.85485 15.73157  ?        ?         ?              ?        
1 1 1 17 10 30 o 29.91945 13.48976  -2.972723      17.06085  -2.972723      17.06085  ?              ?         29.91945 13.48976  ?        ?         ?              ?        
1 1 1 17 10 31 o 51.41579 15.27284  33.34620       16.83466  33.34620       16.83466  ?              ?         51.41579 15.27284  ?        ?         ?              ?        
1 1 1 17 11 0  o 196.1321 2.884473  385.0970       11.30927  385.0970       11.30927  385.0970       11.30927  196.1321 2.884473  196.1321 2.884473  0.000000       0.000000 
1 1 1 17 11 1  o 358.2175 2.153352  1284.734       10.90537  1247.607       21.81075  1321.860       21.81075  353.0353 3.089032  363.3996 3.000931  -10.36429      4.306705 
1 1 1 17 11 2  o 115.0118 1.580540  132.4155       2.568821  126.4700       5.137642  138.3609       5.137642  112.4271 2.284878  117.5965 2.184437  -5.169426      3.161080 
1 1 1 17 11 3  f 56.65001 2.370416  32.23143       1.890265  28.66093       3.780529  35.80193       3.780529  53.49865 3.533294  59.80138 3.160904  -6.302734      4.740832 
1 1 1 17 11 4  f 94.38243 1.815633  89.14940       2.423416  89.69871       4.846832  88.60010       4.846832  94.67343 2.559764  94.09144 2.575597  0.5819931      3.631265 
1 1 1 17 11 5  o 118.3061 1.516072  140.0411       2.536509  140.8489       5.073017  139.2333       5.073017  118.6475 2.137853  117.9646 2.150228  0.6828156      3.032144 
1 1 1 17 11 6  o 307.2010 1.912709  944.9545       8.304239  905.3560       16.60848  984.5532       16.60848  300.7560 2.761122  313.6461 2.647646  -12.89014      3.825418 
1 1 1 17 11 7  o 197.5505 1.480424  390.4608       4.135963  392.0118       8.271927  388.9098       8.271927  197.9430 2.089472  197.1579 2.097792  0.7850952      2.960849 
1 1 1 17 11 8  o 210.1800 1.576328  442.0312       4.685271  446.6841       9.370542  437.3781       9.370542  211.2868 2.217493  209.0731 2.240973  2.213776       3.152655 
1 1 1 17 11 9  o 36.17442 4.361518  14.50818       2.051826  23.07092       4.103651  5.945447       4.103651  47.97391 4.276962  24.37493 7.602563  23.59898       8.723036 
1 1 1 17 11 10 o 102.2547 1.822717  104.7239       2.633445  109.8615       5.266891  99.58625       5.266891  104.7669 2.513623  99.74256 2.640243  5.024345       3.645433 
1 1 1 17 11 11 o 251.5952 1.730005  633.5779       6.155477  636.3568       12.31095  630.7990       12.31095  252.1475 2.441221  251.0430 2.451962  1.104507       3.460011 
1 1 1 17 11 12 o 146.4550 1.613661  215.2640       3.328158  192.5485       6.656316  237.9794       6.656316  138.6999 2.399539  154.2101 2.158197  -15.51021      3.227321 
1 1 1 17 11 13 o 192.8260 1.607073  372.3498       4.378305  353.6895       8.756610  391.0101       8.756610  187.9874 2.329042  197.6646 2.215017  -9.677261      3.214147 
1 1 1 17 11 14 o 74.97897 2.371416  57.43496       2.439572  41.48888       4.879144  73.38103       4.879144  64.34528 3.791377  85.61268 2.849545  -21.26740      4.742831 
1 1 1 17 11 15 o 288.8491 1.843147  835.3030       7.528745  825.3508       15.05749  845.2551       15.05749  287.1263 2.622102  290.5718 2.591011  -3.445435      3.686293 
1 1 1 17 11 16 o 49.38725 3.167113  24.58959       2.197231  21.32606       4.394461  27.85313       4.394461  46.08323 4.767962  52.69128 4.170008  -6.608047      6.334227 
1 1 1 17 11 17 o 254.5682 1.907268  648.9746       6.866345  652.6744       13.73269  645.2749       13.73269  255.2949 2.689574  253.8416 2.704973  1.453323       3.814537 
1 1 1 17 11 18 o 140.0084 1.827998  196.3129       3.618968  192.5485       7.237936  200.0772       7.237936  138.6640 2.609882  141.3527 2.560239  -2.688690      3.655996 
1 1 1 17 11 19 o 158.2878 1.883720  250.9205       4.216744  250.1612       8.433488  251.6798       8.433488  158.0479 2.668016  158.5277 2.659942  -0.4797211     3.767440 
1 1 1 17 11 20 o 96.16722 2.239007  92.84914       3.037348  100.4587       6.074697  85.23962       6.074697  100.1236 3.033598  92.21081 3.293918  7.912819       4.478014 
1 1 1 17 11 21 o 161.4790 3.103959  262.3914       7.076375  279.9207       14.15275  244.8620       14.15275  166.9067 4.239718  156.0512 4.534649  10.85551       6.207918 
1 1 1 17 11 22 o 112.0021 4.093250  126.9385       6.462442  115.2577       12.92488  138.6194       12.92488  106.7875 6.051685  117.2166 5.513247  -10.42915      8.186501 
1 1 1 17 11 23 o 74.11736 7.474723  57.06337       7.803400  51.37642       15.60680  62.75032       15.60680  70.28091 11.10316  77.95380 10.01029  -7.672897      14.94945 
1 1 1 17 11 24 o 36.96259 13.34185  12.79564       12.66639  12.79564       12.66639  ?              ?         36.96259 13.34185  ?        ?         ?              ?        
1 1 1 17 11 25 o 59.43470 11.30791  38.38691       12.95720  38.38691       12.95720  ?              ?         59.43470 11.30791  ?        ?         ?              ?        
1 1 1 17 11 26 o 38.60895 14.30774  14.21737       14.66974  14.21737       14.66974  ?              ?         38.60895 14.30774  ?        ?         ?              ?        
1 1 1 17 11 27 o 84.70525 7.629330  74.31809       12.92488  74.31809       12.92488  ?              ?         84.70525 7.629330  ?        ?         ?              ?        
1 1 1 17 11 28 o 45.89672 15.78559  24.16954       17.54553  24.16954       17.54553  ?              ?         45.89672 15.78559  ?        ?         ?              ?        
1 1 1 17 11 29 o 33.69966 14.40083  4.911457       17.22241  4.911457       17.22241  ?              ?         33.69966 14.40083  ?        ?         ?              ?        
1 1 1 17 11 30 o 44.60909 14.83175  23.97566       15.47755  23.97566       15.47755  ?              ?         44.60909 14.83175  ?        ?         ?              ?        
1 1 1 17 11 31 o 56.31828 17.47255  43.26605       21.71381  43.26605       21.71381  ?              ?         56.31828 17.47255  ?        ?         ?              ?        
1 1 1 17 11 32 o 80.51598 14.92728  82.29920       23.13554  82.29920       23.13554  ?              ?         80.51598 14.92728  ?        ?         ?              ?        
1 1 1 17 12 0  o 163.0598 2.954777  266.2849       9.629039  266.2849       9.629039  266.2849       9.629039  163.0598 2.954777  163.0598 2.954777  0.000000       0.000000 
1 1 1 17 12 1  o 252.5725 1.605850  638.3600       5.735418  648.4739       11.47084  628.2464       11.47084  254.5746 2.252942  250.5703 2.288945  4.004303       3.211700 
1 1 1 17 12 2  o 17.24498 5.103112  -0.5493076     2.229543  -3.812841      4.459085  2.714226       4.459085  14.24187 6.594042  20.24809 7.790098  -6.006219      10.20622 
1 1 1 17 12 3  o 78.10893 2.047624  61.07008       2.261855  60.90853       4.523710  61.23165       4.523710  78.00552 2.899609  78.21236 2.891941  -0.2068405     4.095248 
1 1 1 17 12 4  o 82.75769 2.012596  69.11582       2.326479  56.67562       4.652959  81.55603       4.652959  75.24165 3.092010  90.27374 2.577139  -15.03209      4.025192 
1 1 1 17 12 5  o 239.1733 1.633568  572.3948       5.525389  570.3105       11.05078  574.4788       11.05078  238.7376 2.314419  239.6090 2.306002  -0.8713989     3.267137 
1 1 1 17 12 6  o 311.8148 1.980207  973.7933       8.724298  926.1004       17.44860  1021.486       17.44860  304.1672 2.868258  319.4624 2.730931  -15.29523      3.960415 
1 1 1 17 12 7  o 124.3125 1.644978  154.6463       2.891943  154.8401       5.783886  154.4524       5.783886  124.3905 2.324891  124.2345 2.327810  0.1559525      3.289957 
1 1 1 17 12 8  o 234.0617 1.661657  548.7583       5.493076  581.1998       10.98615  516.3169       10.98615  240.9918 2.279362  227.1316 2.418455  13.86021       3.323314 
1 1 1 17 12 9  o 166.0254 1.542361  275.9625       3.618968  264.3139       7.237936  287.6110       7.237936  162.5173 2.226820  169.5334 2.134663  -7.016144      3.084723 
1 1 1 17 12 10 o 138.4464 1.576084  191.8214       3.085816  190.6744       6.171633  192.9686       6.171633  138.0321 2.235579  138.8606 2.222240  -0.8285522     3.152168 
1 1 1 17 12 11 o 92.80183 2.088750  86.46749       2.730382  77.58163       5.460764  95.35334       5.460764  88.01430 3.102203  97.58938 2.797827  -9.575081      4.177499 
1 1 1 17 12 12 o 87.57382 2.141553  77.16157       2.633445  66.59548       5.266891  87.72766       5.266891  81.54115 3.229591  93.60651 2.813315  -12.06536      4.283106 
1 1 1 17 12 13 o 42.80535 4.830714  19.58120       2.698070  27.62694       5.396140  11.53546       5.396140  52.46139 5.142964  33.14932 8.178821  19.31207       9.661427 
1 1 1 17 12 14 o 203.2231 1.664001  413.3863       4.782208  409.6866       9.564416  417.0861       9.564416  202.3128 2.363769  204.1334 2.342688  -1.820541      3.328001 
1 1 1 17 12 15 o 124.3011 1.884089  154.7109       3.312002  154.3878       6.624004  155.0340       6.624004  124.1711 2.667289  124.4311 2.661716  -0.2599564     3.768178 
1 1 1 17 12 16 o 116.1695 1.911258  135.3074       3.134285  144.6941       6.268569  125.9207       6.268569  120.2096 2.607350  112.1294 2.795239  8.080170       3.822517 
1 1 1 17 12 17 o 172.2335 1.778182  297.0946       4.329836  288.4834       8.659673  305.7058       8.659673  169.7336 2.550960  174.7334 2.477968  -4.999725      3.556364 
1 1 1 17 12 18 o 113.1139 2.014559  128.3603       3.215065  138.4901       6.430130  118.2304       6.430130  117.5916 2.734093  108.6362 2.959480  8.955467       4.029117 
1 1 1 17 12 19 o 120.8540 1.692058  146.2451       2.891943  146.6974       5.783886  145.7927       5.783886  121.0412 2.389222  120.6669 2.396634  0.3743134      3.384115 
1 1 1 17 12 20 o 200.1878 2.218485  402.2871       6.268569  431.0772       12.53714  373.4969       12.53714  207.3786 3.022766  192.9970 3.248013  14.38158       4.436970 
1 1 1 17 12 21 o 57.19584 6.627196  34.07323       5.218422  37.54679       10.43684  30.59967       10.43684  60.64798 8.604445  53.74370 10.08179  6.904282       13.25439 
1 1 1 17 12 22 o 64.63218 7.247968  44.33236       6.317038  33.99245       12.63408  54.67226       12.63408  56.17273 11.63775  73.09163 8.642629  -16.91890      14.49594 
1 1 1 17 12 23 o 90.04816 5.174463  82.84852       6.575536  76.74151       13.15107  88.95552       13.15107  86.65720 7.587986  93.43913 7.037240  -6.781937      10.34893 
1 1 1 17 12 24 o 99.61866 4.673559  101.5896       6.527067  86.46749       13.05413  116.7117       13.05413  92.02866 7.092429  107.2087 6.088191  -15.17999      9.347117 
1 1 1 17 12 25 o 95.46320 5.548634  95.20794       7.318716  72.54092       14.63743  117.8750       14.63743  83.59107 8.755380  107.3353 6.818553  -23.74426      11.09727 
1 1 1 17 12 26 o 76.11082 9.828139  61.00546       14.96055  61.00546       14.96055  ?              ?         76.11082 9.828139  ?        ?         ?              ?        
1 1 1 17 12 27 o 48.29063 13.39202  26.81914       13.37726  26.81914       13.37726  ?              ?         48.29063 13.39202  ?        ?         ?              ?        
1 1 1 17 12 28 o 57.64561 14.13139  39.22703       16.18842  39.22703       16.18842  ?              ?         57.64561 14.13139  ?        ?         ?              ?        
1 1 1 17 12 29 o 30.46290 13.87731  -5.105330      18.74108  -5.105330      18.74108  ?              ?         30.46290 13.87731  ?        ?         ?              ?        
1 1 1 17 12 30 o 39.06047 15.23973  15.92992       17.19010  15.92992       17.19010  ?              ?         39.06047 15.23973  ?        ?         ?              ?        
1 1 1 17 12 31 o 99.78747 10.34574  110.4108       20.64750  110.4108       20.64750  ?              ?         99.78747 10.34574  ?        ?         ?              ?        
1 1 1 17 12 32 o 40.33360 16.25681  19.16114       20.19513  19.16114       20.19513  ?              ?         40.33360 16.25681  ?        ?         ?              ?        
1 1 1 17 13 0  o 34.43409 10.25723  14.66974       6.139321  14.66974       6.139321  14.66974       6.139321  34.43409 10.25723  34.43409 10.25723  0.000000       0.000000 
1 1 1 17 13 1  o 178.6066 1.532288  319.6809       3.861310  294.4612       7.722619  344.9006       7.722619  171.5465 2.250883  185.6667 2.079700  -14.12024      3.064575 
1 1 1 17 13 2  o 137.1834 1.417130  188.4125       2.746538  178.6219       5.493076  198.2031       5.493076  133.6150 2.055561  140.7519 1.951334  -7.136871      2.834261 
1 1 1 17 13 3  o 133.8846 1.468045  179.3813       2.778851  174.5183       5.557701  184.2442       5.557701  132.0685 2.104098  135.7007 2.047779  -3.632217      2.936091 
1 1 1 17 13 4  o 211.5367 1.603959  447.7827       4.798364  448.8490       9.596727  446.7164       9.596727  211.7888 2.265636  211.2847 2.271042  0.5040741      3.207918 
1 1 1 17 13 5  o 86.21957 1.956607  74.64120       2.374948  82.81619       4.749896  66.46622       4.749896  90.96037 2.610970  81.47878 2.914805  9.481590       3.913215 
1 1 1 17 13 6  o 177.6211 1.525968  315.9327       3.828998  332.8804       7.657995  298.9849       7.657995  182.3919 2.099324  172.8504 2.215209  9.541519       3.051936 
1 1 1 17 13 7  o 295.9627 1.915365  877.1473       8.013429  847.6140       16.02686  906.6807       16.02686  290.9734 2.754008  300.9521 2.662693  -9.978729      3.830730 
1 1 1 17 13 8  o 189.3835 1.574575  358.9564       4.216744  364.8049       8.433488  353.1079       8.433488  190.9276 2.208556  187.8394 2.244866  3.088196       3.149150 
1 1 1 17 13 9  o 133.1093 1.639262  177.3294       3.085816  176.7155       6.171633  177.9434       6.171633  132.8787 2.322280  133.3400 2.314247  -0.4612274     3.278525 
1 1 1 17 13 10 o 126.2062 1.715292  159.7031       3.053504  146.4066       6.107008  172.9996       6.107008  120.9384 2.524842  131.4740 2.322516  -10.53553      3.430584 
1 1 1 17 13 11 o 188.9794 1.638282  357.4215       4.378305  360.5074       8.756610  354.3357       8.756610  189.7959 2.306849  188.1630 2.326868  1.632874       3.276564 
1 1 1 17 13 12 o 195.6848 1.658533  383.3198       4.588334  372.0428       9.176668  394.5967       9.176668  192.8034 2.379799  198.5663 2.310732  -5.762817      3.317066 
1 1 1 17 13 13 o 126.3299 1.811261  159.9293       3.231221  169.8976       6.462442  149.9610       6.462442  130.2753 2.480303  122.3846 2.640219  7.890686       3.622521 
1 1 1 17 13 14 o 86.48698 2.153199  74.93202       2.633445  73.99497       5.266891  75.86908       5.266891  85.94524 3.064097  87.02872 3.025950  -1.083473      4.306398 
1 1 1 17 13 15 o 165.9278 1.666207  275.6232       3.909778  277.8850       7.819556  273.3613       7.819556  166.6094 2.346673  165.2462 2.366032  1.363159       3.332414 
1 1 1 17 13 16 o 304.0440 2.097021  926.2296       9.015107  905.3235       18.03021  947.1356       18.03021  300.6060 2.998978  307.4820 2.931915  -6.875977      4.194043 
1 1 1 17 13 17 o 97.51283 2.214582  95.28872       3.053504  97.25977       6.107008  93.31767       6.107008  98.52349 3.099265  96.50218 3.164182  2.021309       4.429163 
1 1 1 17 13 18 o 40.07153 4.449271  16.52770       2.439572  14.02350       4.879144  19.03189       4.879144  36.66966 6.906048  43.47339 5.611644  -6.803730      8.898542 
1 1 1 17 13 19 o 141.8518 3.535764  202.5007       7.092531  205.3118       14.18506  199.6895       14.18506  142.8427 4.965275  140.8609 5.035131  1.981766       7.071527 
1 1 1 17 13 20 o 136.4589 3.372573  187.6370       6.494755  201.5959       12.98951  173.6781       12.98951  141.5736 4.587548  131.3442 4.944836  10.22937       6.745147 
1 1 1 17 13 21 o 117.8395 4.547774  140.6551       7.577214  144.0155       15.15443  137.2946       15.15443  119.2654 6.353237  116.4137 6.508870  2.851738       9.095549 
1 1 1 17 13 22 o 48.06246 9.115449  25.31662       6.430130  19.29039       12.86026  31.34285       12.86026  42.56252 13.48978  53.56240 12.26342  -10.99989      18.23090 
1 1 1 17 13 23 o 133.2727 4.516245  180.8838       8.481956  198.1385       16.96391  163.6290       16.96391  139.7462 6.069546  126.7992 6.689281  12.94694       9.032490 
1 1 1 17 13 24 o 34.12024 11.94336  11.43852       10.08141  11.43852       10.08141  ?              ?         34.12024 11.94336  ?        ?         ?              ?        
1 1 1 17 13 25 f 44.42117 13.66083  22.03693       13.31263  22.03693       13.31263  ?              ?         44.42117 13.66083  ?        ?         ?              ?        
1 1 1 17 13 26 o 22.10264 10.70453  -21.51993      14.70206  -21.51993      14.70206  ?              ?         22.10264 10.70453  ?        ?         ?              ?        
1 1 1 17 13 27 o 34.63593 13.30318  10.72766       12.98951  10.72766       12.98951  ?              ?         34.63593 13.30318  ?        ?         ?              ?        
1 1 1 17 13 28 o 43.78311 15.75167  22.13387       17.64247  22.13387       17.64247  ?              ?         43.78311 15.75167  ?        ?         ?              ?        
1 1 1 17 13 29 o 93.79578 8.526260  93.57616       15.99454  93.57616       15.99454  ?              ?         93.79578 8.526260  ?        ?         ?              ?        
1 1 1 17 13 30 o 30.96856 14.44070  -8.950483      21.87537  -8.950483      21.87537  ?              ?         30.96856 14.44070  ?        ?         ?              ?        
1 1 1 17 13 31 o 66.49137 16.14997  59.06673       21.29375  59.06673       21.29375  ?              ?         66.49137 16.14997  ?        ?         ?              ?        
1 1 1 17 14 0  o 123.8331 3.227387  153.7738       7.981117  153.7738       7.981117  153.7738       7.981117  123.8331 3.227387  123.8331 3.227387  0.000000       0.000000 
1 1 1 17 14 1  o 190.1141 1.503276  361.8322       4.039027  377.1158       8.078053  346.5485       8.078053  194.1337 2.080539  186.0945 2.170418  8.039200       3.006552 
1 1 1 17 14 2  o 162.7527 1.475570  265.2348       3.392782  251.3567       6.785565  279.1129       6.785565  158.4892 2.140703  167.0163 2.031409  -8.527100      2.951141 
1 1 1 17 14 3  o 203.7940 1.586428  415.6320       4.572178  413.6933       9.144357  417.5708       9.144357  203.3183 2.248778  204.2697 2.238305  -0.9513245     3.172855 
1 1 1 17 14 4  o 104.2639 1.745325  108.9406       2.568821  101.3634       5.137642  116.5178       5.137642  100.6302 2.552734  107.8975 2.380797  -7.267357      3.490651 
1 1 1 17 14 5  o 238.8120 1.693447  570.8115       5.719262  568.5011       11.43852  573.1218       11.43852  238.3283 2.399741  239.2957 2.390040  -0.9673920     3.386894 
1 1 1 17 14 6  o 82.97394 2.265724  69.39047       2.633445  58.42048       5.266891  80.36047       5.266891  76.36343 3.448569  89.58444 2.939624  -13.22102      4.531447 
1 1 1 17 14 7  o 20.66819 5.229633  2.972723       2.100294  6.171633       4.200588  -0.2261855     4.200588  24.77707 7.684586  16.55931 7.095308  8.217756       10.45927 
1 1 1 17 14 8  o 47.11063 3.416689  22.47315       2.245699  18.25640       4.491398  26.68989       4.491398  42.63527 5.267233  51.58599 4.353311  -8.950726      6.833378 
1 1 1 17 14 9  o 42.09287 4.509751  18.45028       2.536509  13.37726       5.073017  23.52329       5.073017  35.78415 7.340848  48.40159 5.240548  -12.61744      9.019502 
1 1 1 17 14 10 o 262.5974 1.854960  690.6736       6.882501  656.7781       13.76500  724.5690       13.76500  256.1435 2.686971  269.0513 2.558063  -12.90778      3.709919 
1 1 1 17 14 11 o 36.26522 4.581134  13.57113       2.278011  15.89761       4.556022  11.24465       4.556022  39.76733 5.728349  32.76311 7.150746  7.004215       9.162269 
1 1 1 17 14 12 o 323.1185 2.361848  1046.189       10.79228  1035.994       21.58456  1056.383       21.58456  321.5410 3.356425  324.6960 3.323811  -3.155060      4.723696 
1 1 1 17 14 13 o 233.6451 1.692480  546.6418       5.590013  528.3693       11.18003  564.9144       11.18003  229.7348 2.433246  237.5554 2.353141  -7.820648      3.384961 
1 1 1 17 14 14 o 107.7502 2.063205  116.5340       3.134285  106.0164       6.268569  127.0516       6.268569  102.8696 3.046852  112.6307 2.782797  -9.761116      4.126411 
1 1 1 17 14 15 o 322.0920 2.241781  1039.646       10.21066  1024.620       20.42132  1054.671       20.42132  319.7595 3.193231  324.4244 3.147316  -4.664886      4.483561 
1 1 1 17 14 16 o 91.94760 2.101912  84.75494       2.730382  80.32816       5.460764  89.18171       5.460764  89.54037 3.049331  94.35483 2.893739  -4.814453      4.203825 
1 1 1 17 14 17 o 79.25959 2.667834  63.04113       2.988880  60.74696       5.977760  65.33529       5.977760  77.81234 3.841139  80.70684 3.703379  -2.894501      5.335669 
1 1 1 17 14 18 o 166.5494 1.861627  278.1435       4.378305  295.5921       8.756610  260.6949       8.756610  171.7876 2.548673  161.3111 2.714200  10.47653       3.723253 
1 1 1 17 14 19 o 149.2869 2.856940  224.3922       6.010072  202.5976       12.02014  246.1868       12.02014  141.9874 4.232822  156.5865 3.838181  -14.59912      5.713879 
1 1 1 17 14 20 o 164.1375 3.271274  271.1803       7.593370  272.7151       15.18674  269.6454       15.18674  164.6051 4.613083  163.6700 4.639439  0.9350891      6.542548 
1 1 1 17 14 21 o 80.09513 5.526316  65.56149       6.252413  61.97483       12.50483  69.14813       12.50483  77.85613 8.030727  82.33413 7.593951  -4.477997      11.05263 
1 1 1 17 14 22 o 259.5751 2.719874  677.6679       9.984474  679.8166       19.96895  675.5192       19.96895  259.9890 3.840345  259.1612 3.852612  0.8277893      5.439748 
1 1 1 17 14 23 o 121.7118 4.993926  151.5120       8.595049  153.8708       17.19010  149.1532       17.19010  122.6808 7.006027  120.7428 7.118480  1.938011       9.987851 
1 1 1 17 14 24 o 96.60400 6.467764  97.48595       8.821234  103.7545       17.64247  91.21737       17.64247  99.84847 8.834620  93.35953 9.448670  6.488945       12.93553 
1 1 1 17 14 25 o 105.0992 5.674374  114.7568       8.433488  113.3836       16.86698  116.1301       16.86698  104.4459 8.074504  105.7525 7.974738  -1.306633      11.34875 
1 1 1 17 14 26 o 132.7869 4.564256  181.5946       8.530425  161.7226       17.06085  201.4666       17.06085  125.3043 6.807769  140.2696 6.081449  -14.96535      9.128512 
1 1 1 17 14 27 o 131.2016 5.020313  178.8320       9.289762  164.1784       18.57952  193.4855       18.57952  125.6173 7.395290  136.7860 6.791455  -11.16875      10.04063 
1 1 1 17 14 28 o 84.80257 10.87837  79.19724       18.45027  79.19724       18.45027  ?              ?         84.80257 10.87837  ?        ?         ?              ?        
1 1 1 17 14 29 o 48.14345 15.51717  29.33949       16.96391  29.33949       16.96391  ?              ?         48.14345 15.51717  ?        ?         ?              ?        
1 1 1 17 14 30 f 39.94054 16.52026  15.89761       21.48762  15.89761       21.48762  ?              ?         39.94054 16.52026  ?        ?         ?              ?        
1 1 1 17 14 31 o 106.9057 8.916362  125.3068       19.06421  125.3068       19.06421  ?              ?         106.9057 8.916362  ?        ?         ?              ?        
1 1 1 17 15 0  o 213.0436 3.027175  454.4713       12.89257  454.4713       12.89257  454.4713       12.89257  213.0436 3.027175  213.0436 3.027175  0.000000       0.000000 
1 1 1 17 15 1  o 62.42635 2.654557  39.06546       2.342635  37.80529       4.685271  40.32565       4.685271  61.41702 3.814310  63.43568 3.692930  -2.018658      5.309114 
1 1 1 17 15 2  o 64.72749 2.458874  42.03819       2.245699  38.77465       4.491398  45.30172       4.491398  62.20652 3.610070  67.24847 3.339405  -5.041958      4.917747 
1 1 1 17 15 3  o 148.8568 1.488926  221.7426       3.134285  219.3999       6.268569  224.0852       6.268569  148.0699 2.116760  149.6436 2.094499  -1.573761      2.977852 
1 1 1 17 15 4  o 31.61792 5.061116  10.40453       2.310323  14.54050       4.620646  6.268569       4.620646  38.02234 6.076227  25.21350 8.095620  12.80883       10.12223 
1 1 1 17 15 5  o 51.19498 3.035051  26.28599       2.197231  25.91439       4.394461  26.65758       4.394461  50.83207 4.322528  51.55790 4.261676  -0.7258339     6.070101 
1 1 1 17 15 6  o 371.4770 2.309611  1382.219       12.13324  1392.592       24.26647  1371.847       24.26647  372.8731 3.253986  370.0809 3.278536  2.792145       4.619223 
1 1 1 17 15 7  o 263.2422 1.871245  693.8725       6.963282  670.3815       13.92656  717.3635       13.92656  258.7803 2.690808  267.7040 2.601112  -8.923737      3.742490 
1 1 1 17 15 8  o 123.8691 1.696981  153.5638       2.972723  153.8385       5.945447  153.2891       5.945447  123.9800 2.397745  123.7582 2.402041  0.2217255      3.393963 
1 1 1 17 15 9  o 233.4956 1.644158  545.7209       5.428452  535.1548       10.85690  556.2870       10.85690  231.2330 2.347611  235.7582 2.302551  -4.525192      3.288316 
1 1 1 17 15 10 o 133.2802 1.700111  178.0241       3.198909  165.9232       6.397818  190.1251       6.397818  128.7405 2.484773  137.8198 2.321080  -9.079315      3.400222 
1 1 1 17 15 11 o 147.6863 1.757921  218.5275       3.667436  206.5397       7.334872  230.5153       7.334872  143.6278 2.553431  151.7449 2.416844  -8.117096      3.515842 
1 1 1 17 15 12 o 185.4121 1.797447  344.7713       4.701427  372.7537       9.402855  316.7889       9.402855  192.9581 2.436502  177.8661 2.643240  15.09200       3.594894 
1 1 1 17 15 13 o 245.0438 1.730340  601.3626       5.993915  621.2993       11.98783  581.4260       11.98783  249.1118 2.406115  240.9758 2.487352  8.135956       3.460680 
1 1 1 17 15 14 o 214.4351 1.940932  460.8045       5.880823  483.0999       11.76165  438.5090       11.76165  219.6337 2.677559  209.2364 2.810611  10.39728       3.881863 
1 1 1 17 15 15 o 88.57504 2.257483  78.63177       2.827319  76.93539       5.654637  80.32816       5.654637  87.61744 3.226890  89.53264 3.157864  -1.915199      4.514967 
1 1 1 17 15 16 o 107.4939 2.263876  115.8231       3.441251  117.5195       6.882501  114.1267       6.882501  108.2829 3.178018  106.7048 3.225019  1.578133       4.527753 
1 1 1 17 15 17 o 42.08298 4.927068  18.22409       2.859631  19.74276       5.719262  16.70542       5.719262  44.19685 6.470215  39.96912 7.432384  4.227722       9.854136 
1 1 1 17 15 18 o 196.7683 2.316583  388.3282       6.446287  391.1071       12.89257  385.5493       12.89257  197.4744 3.264365  196.0622 3.287879  1.412247       4.633166 
1 1 1 17 15 19 o 91.19971 5.636038  85.83739       7.124843  66.62779       14.24969  105.0470       14.24969  80.66808 8.832295  101.7313 7.003589  -21.06324      11.27208 
1 1 1 17 15 20 o 42.29260 8.682518  14.96055       6.979438  -6.494755      13.95888  36.41587       13.95888  26.76654 12.12778  57.81866 12.42825  -31.05211      17.36504 
1 1 1 17 15 21 o 69.93822 7.847551  52.13576       7.512590  59.77759       15.02518  44.49392       15.02518  75.88947 9.899383  63.98697 12.17943  11.90250       15.69510 
1 1 1 17 15 22 o 87.96178 6.748159  80.90978       8.320395  92.80067       16.64079  69.01889       16.64079  94.72091 8.784117  81.20266 10.24646  13.51825       13.49632 
1 1 1 17 15 23 o 206.1021 3.120949  429.0577       9.095888  422.4822       18.19178  435.6333       18.19178  204.5069 4.447716  207.6974 4.379395  -3.190414      6.241898 
1 1 1 17 15 24 f 80.14428 8.910180  67.14478       14.28200  67.14478       14.28200  ?              ?         80.14428 8.910180  ?        ?         ?              ?        
1 1 1 17 15 25 o 31.96489 12.39768  8.336551       11.34159  8.336551       11.34159  ?              ?         31.96489 12.39768  ?        ?         ?              ?        
1 1 1 17 15 26 o 56.34660 14.19091  37.54679       15.99454  37.54679       15.99454  ?              ?         56.34660 14.19091  ?        ?         ?              ?        
1 1 1 17 15 27 o 78.43919 9.206852  65.91692       14.44356  65.91692       14.44356  ?              ?         78.43919 9.206852  ?        ?         ?              ?        
1 1 1 17 15 28 o 46.07663 16.59283  26.26983       19.58120  26.26983       19.58120  ?              ?         46.07663 16.59283  ?        ?         ?              ?        
1 1 1 17 15 29 o 33.71674 14.65828  5.137642       18.41796  5.137642       18.41796  ?              ?         33.71674 14.65828  ?        ?         ?              ?        
1 1 1 17 16 0  o 141.2842 3.216994  200.0772       9.079732  200.0772       9.079732  200.0772       9.079732  141.2842 3.216994  141.2842 3.216994  0.000000       0.000000 
1 1 1 17 16 1  o 221.4747 1.645930  491.0002       5.153798  477.5099       10.30760  504.4906       10.30760  218.4291 2.359483  224.5203 2.295471  -6.091156      3.291861 
1 1 1 17 16 2  o 162.1969 1.472472  263.2961       3.376626  256.1066       6.753253  270.4855       6.753253  159.9806 2.110647  164.4132 2.053745  -4.432571      2.944945 
1 1 1 17 16 3  o 112.2011 1.813486  126.5346       2.859631  142.7877       5.719262  110.2816       5.719262  119.4439 2.394120  104.9583 2.724540  14.48564       3.626973 
1 1 1 17 16 4  o 106.8066 1.797145  114.1914       2.714226  112.1880       5.428452  116.1947       5.428452  105.8687 2.563765  107.7444 2.519134  -1.875679      3.594291 
1 1 1 17 16 5  o 60.03764 2.921957  36.22200       2.471884  32.66764       4.943769  39.77633       4.943769  57.07754 4.330748  62.99773 3.923767  -5.920193      5.843914 
1 1 1 17 16 6  f 186.1132 1.547974  346.8069       4.071339  331.4910       8.142678  362.1230       8.142678  181.9985 2.237018  190.2279 2.140243  -8.229401      3.095948 
1 1 1 17 16 7  o 204.2328 1.515918  417.4415       4.378305  420.7374       8.756610  414.1456       8.756610  205.0397 2.135345  203.4259 2.152285  1.613770       3.031836 
1 1 1 17 16 8  f 93.74156 1.964952  88.08310       2.601133  82.59002       5.202266  93.57616       5.202266  90.81166 2.864316  96.67147 2.690694  -5.859810      3.929904 
1 1 1 17 16 9  o 255.7960 1.719559  655.0656       6.220101  663.6929       12.44020  646.4381       12.44020  257.4824 2.415739  254.1096 2.447803  3.372742       3.439118 
1 1 1 17 16 10 o 100.8175 2.244504  101.8643       3.198909  98.58456       6.397818  105.1439       6.397818  99.19099 3.225000  102.4441 3.122591  -3.253090      4.489008 
1 1 1 17 16 11 o 194.3106 2.134238  378.2629       5.864666  375.1771       11.72933  381.3487       11.72933  193.5165 3.030577  195.1046 3.005909  -1.588089      4.268476 
1 1 1 17 16 12 o 159.4630 1.719466  254.6041       3.877466  251.7445       7.754931  257.4637       7.754931  158.5664 2.445326  160.3597 2.417980  -1.793304      3.438931 
1 1 1 17 16 13 o 51.41562 4.200371  28.40243       2.714226  15.76836       5.428452  41.03651       5.428452  38.88893 7.249421  63.94231 4.244804  -25.05339      8.400742 
1 1 1 17 16 14 o 44.82704 4.258532  20.88984       2.552665  26.49602       5.105330  15.28368       5.105330  51.33715 4.972354  38.31693 6.914917  13.02022       8.517064 
1 1 1 17 16 15 o 206.9978 1.551357  429.0577       4.539866  442.0311       9.079732  416.0844       9.079732  210.1315 2.160489  203.8641 2.226908  6.267380       3.102714 
1 1 1 17 16 16 o 153.6050 1.934112  236.4446       4.200588  230.8385       8.401175  242.0508       8.401175  151.7802 2.767547  155.4299 2.702561  -3.649719      3.868224 
1 1 1 17 16 17 o 149.7556 1.701213  224.6345       3.602812  226.7994       7.205624  222.4696       7.205624  150.4784 2.394239  149.0327 2.417463  1.445633       3.402427 
1 1 1 17 16 18 o 64.33727 6.444074  42.58750       5.832355  37.67604       11.66471  47.49895       11.66471  60.52031 9.637020  68.15424 8.557582  -7.633923      12.88815 
1 1 1 17 16 19 o 69.40445 5.983211  49.98699       5.751574  61.32858       11.50315  38.64541       11.50315  77.57510 7.414201  61.23380 9.392809  16.34130       11.96642 
1 1 1 17 16 20 o 32.57304 8.591296  6.930970       5.767730  15.92992       11.53546  -2.067982      11.53546  39.10844 12.80440  26.03764 11.45813  13.07080       17.18259 
1 1 1 17 16 21 o 90.16126 5.967928  83.85018       7.609527  83.65632       15.21905  84.04408       15.21905  90.05375 8.449983  90.26878 8.429854  -0.2150269     11.93586 
1 1 1 17 16 22 o 82.85530 6.391552  71.55539       7.480277  67.66177       14.96055  75.44902       14.96055  80.50565 9.291618  85.20496 8.779158  -4.699303      12.78310 
1 1 1 17 16 23 o 94.79429 6.812117  94.51324       9.128201  91.41125       18.25640  97.61520       18.25640  93.15813 9.798609  96.43045 9.466098  -3.272324      13.62423 
1 1 1 17 16 24 o 22.92435 11.05181  -20.00126      15.08980  -20.00126      15.08980  ?              ?         22.92435 11.05181  ?        ?         ?              ?        
1 1 1 17 16 25 o 106.9621 6.212251  122.5602       9.112044  89.82796       18.22409  155.2925       18.22409  91.66119 9.941007  122.2630 7.452826  -30.60176      12.42450 
1 1 1 17 16 26 o 43.25119 15.13497  21.84306       16.18842  21.84306       16.18842  ?              ?         43.25119 15.13497  ?        ?         ?              ?        
1 1 1 17 16 27 o 28.78333 13.34634  -8.853546      18.35334  -8.853546      18.35334  ?              ?         28.78333 13.34634  ?        ?         ?              ?        
1 1 1 17 16 28 o 28.05071 13.14623  -10.69534      18.57952  -10.69534      18.57952  ?              ?         28.05071 13.14623  ?        ?         ?              ?        
1 1 1 17 16 29 o 78.17406 11.94543  70.98994       18.67646  70.98994       18.67646  ?              ?         78.17406 11.94543  ?        ?         ?              ?        
1 1 1 17 17 0  o 408.9603 4.441574  1675.776       36.31893  1675.776       36.31893  1675.776       36.31893  408.9603 4.441574  408.9603 4.441574  0.000000       0.000000 
1 1 1 17 17 1  o 198.9431 1.533834  396.1962       4.313681  383.2552       8.627361  409.1373       8.627361  195.6907 2.204336  202.1956 2.133420  -6.504898      3.067667 
1 1 1 17 17 2  o 67.38882 2.876279  45.65715       2.730382  50.31011       5.460764  41.00420       5.460764  70.84114 3.854232  63.93650 4.270459  6.904644       5.752558 
1 1 1 17 17 3  o 123.2865 1.761709  152.2228       3.069660  145.9866       6.139321  158.4591       6.139321  120.7573 2.542008  125.8156 2.439808  -5.058350      3.523418 
1 1 1 17 17 4  o 126.1570 1.784109  159.3477       3.182753  161.9811       6.365506  156.7142       6.365506  127.2007 2.502151  125.1132 2.543898  2.087440       3.568218 
1 1 1 17 17 5  o 25.09728 6.192778  5.557701       2.746538  3.715904       5.493076  7.399497       5.493076  22.82460 8.684450  27.36995 8.830758  -4.545353      12.38556 
1 1 1 17 17 6  f 122.8133 1.861630  151.0919       3.231221  144.7587       6.462442  157.4251       6.462442  120.2349 2.687423  125.3917 2.576903  -5.156769      3.723261 
1 1 1 17 17 7  o 77.19241 2.675751  59.92300       2.908099  66.40160       5.816198  53.44440       5.816198  81.38881 3.573095  72.99602 3.983915  8.392792       5.351503 
1 1 1 17 17 8  o 178.9568 1.723673  320.6341       4.362149  317.3059       8.724298  323.9622       8.724298  178.0269 2.450275  179.8866 2.424943  -1.859756      3.447347 
1 1 1 17 17 9  o 82.37956 2.552009  68.04952       2.972723  66.72472       5.945447  69.37432       5.945447  81.57548 3.644139  83.18365 3.573688  -1.608170      5.104017 
1 1 1 17 17 10 o 139.1286 2.299323  194.0025       4.523710  196.9106       9.047421  191.0944       9.047421  140.1737 3.227217  138.0835 3.276068  2.090225       4.598647 
1 1 1 17 17 11 o 126.5038 2.009785  160.5594       3.586656  173.5812       7.173312  147.5376       7.173312  131.6507 2.724374  121.3570 2.955458  10.29362       4.019570 
1 1 1 17 17 12 o 108.8270 1.955983  118.7635       3.005036  110.6370       6.010072  126.8901       6.010072  105.0933 2.859399  112.5607 2.669704  -7.467377      3.911966 
1 1 1 17 17 13 o 74.10659 2.646782  55.23773       2.762694  49.53463       5.525389  60.94084       5.525389  70.25868 3.932175  77.95450 3.543983  -7.695816      5.293564 
1 1 1 17 17 14 o 143.5971 1.591132  206.4589       3.231221  206.6043       6.462442  206.3135       6.462442  143.6477 2.249407  143.5464 2.250994  0.1012726      3.182264 
1 1 1 17 17 15 o 137.1800 2.015975  188.6387       3.909778  183.1456       7.819556  194.1318       7.819556  135.1779 2.892321  139.1822 2.809109  -4.004288      4.031949 
1 1 1 17 17 16 o 123.9128 1.936606  153.9031       3.392782  149.7994       6.785565  158.0067       6.785565  122.2569 2.775126  125.5686 2.701935  -3.311722      3.873212 
1 1 1 17 17 17 o 69.26488 3.654155  49.59925       3.441251  34.08938       6.882501  65.10911       6.882501  58.06883 5.926158  80.46093 4.276921  -22.39210      7.308311 
1 1 1 17 17 18 o 96.66001 4.277321  94.82019       5.832355  102.4620       11.66471  87.17834       11.66471  100.6130 5.796822  92.70706 6.291165  7.905899       8.554642 
1 1 1 17 17 19 o 97.97693 4.362351  97.43747       6.042384  100.3617       12.08477  94.51323       12.08477  99.46925 6.074625  96.48461 6.262537  2.984642       8.724703 
1 1 1 17 17 20 o 35.67874 11.97022  13.02182       10.08141  13.02182       10.08141  ?              ?         35.67874 11.97022  ?        ?         ?              ?        
1 1 1 17 17 21 o 109.7516 5.425437  125.8076       8.223458  95.54722       16.44692  156.0680       16.44692  95.96577 8.569159  123.5375 6.656651  -27.57170      10.85087 
1 1 1 17 17 22 o 25.27492 11.28301  -3.263534      11.66471  -3.263534      11.66471  ?              ?         25.27492 11.28301  ?        ?         ?              ?        
1 1 1 17 17 23 o 44.06153 14.35980  21.97231       14.50818  21.97231       14.50818  ?              ?         44.06153 14.35980  ?        ?         ?              ?        
1 1 1 17 17 24 o 23.34746 10.91539  -9.693664      12.60176  -9.693664      12.60176  ?              ?         23.34746 10.91539  ?        ?         ?              ?        
1 1 1 17 17 25 o 66.45797 12.88229  51.15023       16.51154  51.15023       16.51154  ?              ?         66.45797 12.88229  ?        ?         ?              ?        
1 1 1 17 17 26 o 28.92057 12.78621  -0.3554344     14.57281  -0.3554344     14.57281  ?              ?         28.92057 12.78621  ?        ?         ?              ?        
1 1 1 17 17 27 f 32.58902 14.51270  1.001679       19.19345  1.001679       19.19345  ?              ?         32.58902 14.51270  ?        ?         ?              ?        
1 1 1 17 17 28 o 33.75406 15.00797  2.875787       20.45363  2.875787       20.45363  ?              ?         33.75406 15.00797  ?        ?         ?              ?        
1 1 1 17 18 0  o 74.03854 5.044572  55.70625       7.399497  55.70625       7.399497  55.70625       7.399497  74.03854 5.044572  74.03854 5.044572  0.000000       0.000000 
1 1 1 17 18 1  o 54.61825 3.289234  29.98573       2.536509  28.01469       5.073017  31.95678       5.073017  52.81386 4.802733  56.42263 4.495552  -3.608772      6.578467 
1 1 1 17 18 2  o 37.24929 5.257730  14.39509       2.714226  11.66471       5.428452  17.12547       5.428452  33.28505 8.197721  41.21354 6.585763  -7.928497      10.51546 
1 1 1 17 18 3  o 119.8992 1.687542  144.5164       2.843475  125.8884       5.686950  163.1444       5.686950  112.1310 2.535851  127.6674 2.227253  -15.53638      3.375084 
1 1 1 17 18 4  o 98.57942 2.155860  97.71214       2.988880  109.5384       5.977760  85.88586       5.977760  104.5778 2.858045  92.58108 3.228392  11.99669       4.311721 
1 1 1 17 18 5  o 60.41638 3.294563  36.69053       2.811163  38.87159       5.622325  34.50945       5.622325  62.22142 4.517998  58.61135 4.796277  3.610073       6.589126 
1 1 1 17 18 6  o 168.9760 1.647684  286.3994       3.925934  311.6190       7.851868  261.1796       7.851868  176.4385 2.225101  161.5135 2.430716  14.92500       3.295368 
1 1 1 17 18 7  o 110.8709 2.022228  123.2388       3.166597  115.9685       6.333194  130.5090       6.333194  107.5922 2.943148  114.1496 2.774076  -6.557404      4.044455 
1 1 1 17 18 8  o 126.7412 1.935707  161.2541       3.457407  176.7801       6.914814  145.7281       6.914814  132.8663 2.602170  120.6162 2.866454  12.25016       3.871414 
1 1 1 17 18 9  o 139.6835 1.914038  195.4243       3.780529  199.1079       7.561058  191.7407       7.561058  141.0020 2.681188  138.3649 2.732289  2.637085       3.828077 
1 1 1 17 18 10 o 127.5683 1.964630  163.1928       3.538188  174.2921       7.076375  152.0936       7.076375  131.9186 2.682098  123.2180 2.871486  8.700630       3.929260 
1 1 1 17 18 11 f 26.09499 6.147604  5.606169       2.940411  10.75997       5.880823  0.4523710      5.880823  32.03245 8.878069  20.15752 8.505999  11.87493       12.29521 
1 1 1 17 18 12 o 35.16460 4.876530  13.50651       2.584977  24.91272       5.169954  2.100294       5.169954  49.75113 5.195817  20.57807 8.253828  29.17305       9.753060 
1 1 1 17 18 13 o 20.15156 5.838983  0.9208983      2.746538  3.586656       5.493076  -1.744860      5.493076  22.60275 8.659795  17.70037 7.834719  4.902372       11.67797 
1 1 1 17 18 14 o 20.12854 5.820076  1.534830       2.633445  1.615611       5.266891  1.454050       5.266891  20.20597 8.241377  20.05110 8.220269  0.1548653      11.64015 
1 1 1 17 18 15 o 44.67904 4.870222  21.43915       2.827319  12.79564       5.654637  30.08267       5.654637  34.73199 8.251527  54.62609 5.175766  -19.89409      9.740444 
1 1 1 17 18 16 o 77.68385 2.861451  62.02329       3.037348  43.78305       6.074697  80.26354       6.074697  65.94381 4.605964  89.42390 3.396573  -23.48009      5.722903 
1 1 1 17 18 17 o 174.4061 1.834158  304.9627       4.523710  301.6992       9.047421  308.2262       9.047421  173.4705 2.607769  175.3417 2.579939  -1.871246      3.668317 
1 1 1 17 18 18 o 99.80304 4.533943  101.2503       6.397818  103.7545       12.79564  98.74612       12.79564  101.0576 6.330863  98.54846 6.492053  2.509148       9.067886 
1 1 1 17 18 19 o 127.6911 3.328190  164.7115       6.010072  163.8875       12.02014  165.5355       12.02014  127.3685 4.718648  128.0138 4.694863  -0.6452789     6.656379 
1 1 1 17 18 20 o 90.39755 5.472553  84.48028       6.963282  75.31978       13.92656  93.64079       13.92656  85.33076 8.160342  95.46434 7.294118  -10.13358      10.94511 
1 1 1 17 18 21 o 81.93182 7.256579  69.11582       11.89089  69.11582       11.89089  ?              ?         81.93182 7.256579  ?        ?         ?              ?        
1 1 1 17 18 22 o 55.89998 13.55905  36.06043       15.02518  36.06043       15.02518  ?              ?         55.89998 13.55905  ?        ?         ?              ?        
1 1 1 17 18 23 o 74.26558 8.723555  58.06504       12.95720  58.06504       12.95720  ?              ?         74.26558 8.723555  ?        ?         ?              ?        
1 1 1 17 18 24 o 79.31194 10.44998  68.37265       16.57616  68.37265       16.57616  ?              ?         79.31194 10.44998  ?        ?         ?              ?        
1 1 1 17 18 25 o 102.2670 8.562502  111.2187       17.51322  111.2187       17.51322  ?              ?         102.2670 8.562502  ?        ?         ?              ?        
1 1 1 17 18 26 o 90.99120 7.670455  87.50146       13.95888  87.50146       13.95888  ?              ?         90.99120 7.670455  ?        ?         ?              ?        
1 1 1 17 18 27 o 89.36626 11.96799  91.66975       21.39068  91.66975       21.39068  ?              ?         89.36626 11.96799  ?        ?         ?              ?        
1 1 1 17 18 28 o 43.27290 15.56353  24.42803       17.22241  24.42803       17.22241  ?              ?         43.27290 15.56353  ?        ?         ?              ?        
1 1 1 17 19 0  o 190.6889 3.357432  364.3848       12.79564  364.3848       12.79564  364.3848       12.79564  190.6889 3.357432  190.6889 3.357432  0.000000       0.000000 
1 1 1 17 19 1  o 110.2711 1.947983  121.8009       3.037348  124.2728       6.074697  119.3290       6.074697  111.3919 2.726722  109.1503 2.782722  2.241646       3.895966 
1 1 1 17 19 2  o 228.6784 1.618612  523.5063       5.234579  522.2300       10.46916  524.7827       10.46916  228.3993 2.291854  228.9574 2.286267  -0.5581360     3.237223 
1 1 1 17 19 3  o 79.46382 2.559012  63.31578       2.875787  63.36425       5.751574  63.26731       5.751574  79.49432 3.617600  79.43333 3.620378  0.6099701E-01  5.118024 
1 1 1 17 19 4  o 115.0713 1.881954  132.8678       3.053504  121.0739       6.107008  144.6618       6.107008  109.9466 2.777260  120.1959 2.540440  -10.24927      3.763909 
1 1 1 17 19 5  o 138.1501 1.629073  191.0621       3.182753  191.9669       6.365506  190.1574       6.365506  138.4775 2.298389  137.8226 2.309311  0.6548920      3.258145 
1 1 1 17 19 6  o 232.9230 1.765707  543.2330       5.816198  546.7549       11.63240  539.7109       11.63240  233.6791 2.488968  232.1670 2.505179  1.512085       3.531414 
1 1 1 17 19 7  o 121.7206 1.983674  148.5716       3.408938  138.6517       6.817877  158.4914       6.817877  117.6457 2.897630  125.7954 2.709907  -8.149681      3.967349 
1 1 1 17 19 8  o 143.0033 1.901327  204.8271       3.845154  203.7608       7.690307  205.8934       7.690307  142.6305 2.695884  143.3762 2.681864  -0.7456512     3.802655 
1 1 1 17 19 9  o 39.14429 5.693755  16.54385       3.198909  6.720941       6.397818  26.36677       6.397818  27.16917 9.514008  51.11940 6.257720  -23.95023      11.38751 
1 1 1 17 19 10 o 21.78676 6.143102  2.003357       2.940411  4.782208       5.880823  -0.7754931     5.880823  24.43871 9.058483  19.13481 8.300282  5.303900       12.28620 
1 1 1 17 19 11 o 111.7488 2.188458  125.2260       3.457407  128.9581       6.914814  121.4939       6.914814  113.4186 3.048359  110.0789 3.140843  3.339699       4.376915 
1 1 1 17 19 12 f 73.39896 2.854007  54.18758       2.956567  50.24549       5.913135  58.12967       5.913135  70.71358 4.181046  76.08435 3.885908  -5.370773      5.708014 
1 1 1 17 19 13 o 61.60033 3.548440  38.27382       3.085816  40.87495       6.171633  35.67268       6.171633  63.71163 4.843412  59.48904 5.187202  4.222591       7.096880 
1 1 1 17 19 14 o 70.87215 3.115809  50.58477       3.118129  53.79984       6.236257  47.36971       6.236257  73.14037 4.263212  68.60394 4.545116  4.536430       6.231617 
1 1 1 17 19 15 o 75.56479 2.592141  57.69346       2.746538  66.30466       5.493076  49.08225       5.493076  81.26269 3.379827  69.86690 3.931101  11.39579       5.184283 
1 1 1 17 19 16 o 194.7391 1.708642  380.3147       4.701427  361.7675       9.402855  398.8620       9.402855  189.9771 2.474734  199.5012 2.356591  -9.524139      3.417284 
1 1 1 17 19 17 f 210.3646 2.441025  445.0685       7.254092  421.1251       14.50818  469.0117       14.50818  204.6736 3.544224  216.0555 3.357514  -11.38184      4.882051 
1 1 1 17 19 18 o 103.9715 4.558999  111.5579       6.575536  87.08142       13.15107  136.0344       13.15107  92.20075 7.131760  115.7423 5.681187  -23.54153      9.117997 
1 1 1 17 19 19 o 114.0940 4.215336  133.7726       6.704784  108.3428       13.40957  159.2023       13.40957  102.9498 6.512674  125.2382 5.353626  -22.28840      8.430673 
1 1 1 17 19 20 o 100.0355 6.445542  106.7434       8.837390  135.6144       17.67478  77.87243       17.67478  114.4659 7.720545  85.60517 10.32343  28.86072       12.89108 
1 1 1 17 19 21 o 61.83630 9.954471  40.61646       12.31095  40.61646       12.31095  ?              ?         61.83630 9.954471  ?        ?         ?              ?        
1 1 1 17 19 22 o 80.18411 8.099803  67.24172       12.98951  67.24172       12.98951  ?              ?         80.18411 8.099803  ?        ?         ?              ?        
1 1 1 17 19 23 o 99.87180 8.234015  105.1762       16.44692  105.1762       16.44692  ?              ?         99.87180 8.234015  ?        ?         ?              ?        
1 1 1 17 19 24 o 23.24739 11.03969  -13.34494      13.89425  -13.34494      13.89425  ?              ?         23.24739 11.03969  ?        ?         ?              ?        
1 1 1 17 19 25 o 52.04016 13.69180  33.08771       14.44356  33.08771       14.44356  ?              ?         52.04016 13.69180  ?        ?         ?              ?        
1 1 1 17 19 26 o 33.59321 14.79959  3.715904       19.29039  3.715904       19.29039  ?              ?         33.59321 14.79959  ?        ?         ?              ?        
1 1 1 17 19 27 o 82.29164 13.13431  81.65296       21.61687  81.65296       21.61687  ?              ?         82.29164 13.13431  ?        ?         ?              ?        
1 1 1 17 19 28 o 102.1438 8.794262  115.1607       17.96559  115.1607       17.96559  ?              ?         102.1438 8.794262  ?        ?         ?              ?        
1 1 1 17 20 0  o 40.75398 10.85317  19.90433       7.625682  19.90433       7.625682  19.90433       7.625682  40.75398 10.85317  40.75398 10.85317  0.000000       0.000000 
1 1 1 17 20 1  o 202.9357 1.628286  412.5301       4.669115  432.1436       9.338230  392.9165       9.338230  207.7681 2.247272  198.1032 2.356910  9.664886       3.256571 
1 1 1 17 20 2  o 176.7464 1.764830  312.8469       4.410617  319.2770       8.821234  306.4167       8.821234  178.5655 2.470028  174.9274 2.521399  3.638062       3.529659 
1 1 1 17 20 3  o 54.59645 4.405768  32.37684       2.972723  16.80235       5.945447  47.95132       5.945447  40.08595 7.690200  69.10696 4.301627  -29.02101      8.811537 
1 1 1 17 20 4  o 81.52175 2.592700  66.66010       2.988880  65.72305       5.977760  67.59715       5.977760  80.94702 3.692390  82.09648 3.640692  -1.149460      5.185400 
1 1 1 17 20 5  o 155.7046 1.791331  242.8909       3.942090  252.6815       7.884180  233.1003       7.884180  158.8485 2.481666  152.5606 2.583950  6.287933       3.582662 
1 1 1 17 20 6  o 165.5565 1.810779  274.7993       4.232900  292.6194       8.465800  256.9790       8.465800  170.9384 2.476273  160.1746 2.642679  10.76381       3.621558 
1 1 1 17 20 7  o 73.27858 2.810210  54.15527       2.891943  46.82039       5.783886  61.49015       5.783886  68.27380 4.235803  78.28337 3.694199  -10.00957      5.620420 
1 1 1 17 20 8  o 38.05106 6.144394  15.42908       3.263534  11.66471       6.527067  19.19345       6.527067  33.30268 9.393529  42.79943 7.923126  -9.496746      12.28879 
1 1 1 17 20 9  o 100.4873 2.459395  101.4119       3.489719  94.96559       6.979438  107.8582       6.979438  97.27976 3.587302  103.6948 3.365376  -6.415031      4.918789 
1 1 1 17 20 10 o 309.1361 1.759055  957.3140       7.690307  955.5367       15.38061  959.0911       15.38061  308.8487 2.489992  309.4236 2.485366  -0.5748901     3.518111 
1 1 1 17 20 11 o 64.88287 3.360387  42.65212       3.053504  49.43769       6.107008  35.86656       6.107008  70.11196 4.355183  59.65379 5.118710  10.45818       6.720774 
1 1 1 17 20 12 o 136.0208 1.819747  185.7791       3.489719  168.9929       6.979438  202.5653       6.979438  129.8504 2.687492  142.1913 2.454242  -12.34090      3.639495 
1 1 1 17 20 13 o 162.9811 1.648073  266.2203       3.796685  276.0756       7.593370  256.3651       7.593370  166.0045 2.287097  159.9577 2.373556  6.046844       3.296146 
1 1 1 17 20 14 o 154.6359 1.876499  239.7728       4.103651  238.7226       8.207302  240.8229       8.207302  154.2963 2.659591  154.9754 2.647937  -0.6791229     3.752998 
1 1 1 17 20 15 o 189.6809 1.717297  360.7497       4.604490  348.0671       9.208981  373.4322       9.208981  186.3377 2.471045  193.0240 2.385450  -6.686264      3.434594 
1 1 1 17 20 16 o 183.8322 1.681414  339.2782       4.362149  314.0101       8.724298  364.5464       8.724298  176.9596 2.465053  190.7048 2.287382  -13.74522      3.362827 
1 1 1 17 20 17 o 97.82747 4.809975  98.06756       6.640160  105.3378       13.28032  90.79732       13.28032  101.5433 6.539238  94.11162 7.055622  7.431702       9.619949 
1 1 1 17 20 18 o 57.19117 8.474792  33.96014       9.693664  33.96014       9.693664  ?              ?         57.19117 8.474792  ?        ?         ?              ?        
1 1 1 17 20 19 o 101.4435 6.149711  107.8743       8.805079  115.3546       17.61016  100.3941       17.61016  105.1304 8.375386  97.75659 9.007146  7.373825       12.29942 
1 1 1 17 20 20 o 29.91645 12.97052  0.9370542      14.34662  0.9370542      14.34662  ?              ?         29.91645 12.97052  ?        ?         ?              ?        
1 1 1 17 20 21 o 119.4381 4.566223  146.9398       7.706463  140.2350       15.41293  153.6446       15.41293  116.6313 6.607544  122.2449 6.304119  -5.613602      9.132445 
1 1 1 17 20 22 o 73.45743 10.02919  58.42048       14.73437  58.42048       14.73437  ?              ?         73.45743 10.02919  ?        ?         ?              ?        
1 1 1 17 20 23 o 31.49873 13.38569  4.620646       14.73437  4.620646       14.73437  ?              ?         31.49873 13.38569  ?        ?         ?              ?        
1 1 1 17 20 24 o 41.42759 14.41609  20.45363       14.66974  20.45363       14.66974  ?              ?         41.42759 14.41609  ?        ?         ?              ?        
1 1 1 17 20 25 o 34.31560 15.00949  5.137642       19.54889  5.137642       19.54889  ?              ?         34.31560 15.00949  ?        ?         ?              ?        
1 1 1 17 20 26 o 72.96291 13.61492  65.88460       19.12883  65.88460       19.12883  ?              ?         72.96291 13.61492  ?        ?         ?              ?        
1 1 1 17 20 27 o 26.03077 12.34987  -11.60008      17.35166  -11.60008      17.35166  ?              ?         26.03077 12.34987  ?        ?         ?              ?        
1 1 1 17 21 0  o 81.55820 5.396725  67.62946       8.724298  67.62946       8.724298  67.62946       8.724298  81.55820 5.396725  81.55820 5.396725  0.000000       0.000000 
1 1 1 17 21 1  o 60.07529 3.686508  37.06211       3.037348  26.75451       6.074697  47.36971       6.074697  51.49639 5.898177  68.65419 4.424126  -17.15780      7.373017 
1 1 1 17 21 2  o 189.7664 1.637626  360.6366       4.394461  366.5175       8.788922  354.7558       8.788922  191.3159 2.296966  188.2169 2.334786  3.098969       3.275253 
1 1 1 17 21 3  o 57.13019 3.957362  33.33005       3.134285  40.84264       6.268569  25.81746       6.268569  63.70516 4.919986  50.55521 6.199726  13.14994       7.914724 
1 1 1 17 21 4  o 144.5830 1.873871  209.5285       3.828998  218.3013       7.657995  200.7558       7.657995  147.6168 2.593876  141.5492 2.705065  6.067627       3.747742 
1 1 1 17 21 5  o 71.76759 3.285287  52.20039       3.295846  43.13680       6.591691  61.26396       6.591691  65.45306 5.035435  78.08213 4.220999  -12.62907      6.570573 
1 1 1 17 21 6  o 236.9684 1.577688  562.6041       5.283047  588.3408       10.56609  536.8674       10.56609  242.3988 2.179486  231.5380 2.281720  10.86081       3.155377 
1 1 1 17 21 7  o 33.94471 6.158320  12.21402       3.037348  15.83298       6.074697  8.595049       6.074697  38.72614 8.104832  29.16329 9.274229  9.562853       12.31664 
1 1 1 17 21 8  o 41.62521 5.662209  18.28871       3.231221  23.42635       6.462442  13.15107       6.462442  48.07721 6.720900  35.17320 9.114380  12.90401       11.32442 
1 1 1 17 21 9  o 136.1601 1.983415  186.0537       3.812841  173.6458       7.625682  198.4616       7.625682  131.6037 2.897214  140.7165 2.709592  -9.112717      3.966829 
1 1 1 17 21 10 o 171.5216 1.833740  295.0590       4.442930  311.3928       8.885859  278.7252       8.885859  176.2831 2.520338  166.7602 2.664263  9.522888       3.667479 
1 1 1 17 21 11 o 183.5634 1.681102  337.7434       4.362149  326.0949       8.724298  349.3920       8.724298  180.3905 2.418170  186.7363 2.335994  -6.345779      3.362204 
1 1 1 17 21 12 o 136.7814 2.033748  187.9440       3.925934  201.8221       7.851868  174.0659       7.851868  141.8545 2.767577  131.7084 2.980778  10.14618       4.067496 
1 1 1 17 21 13 o 56.21767 4.533978  34.20248       3.198909  49.40537       6.397818  18.99958       6.397818  69.99799 4.570001  42.43734 7.832173  27.56066       9.067957 
1 1 1 17 21 14 o 60.94469 3.957895  37.67604       3.408938  39.25934       6.817877  36.09274       6.817877  62.24365 5.476765  59.64572 5.715311  2.597927       7.915791 
1 1 1 17 21 15 o 88.83183 3.041659  79.95657       3.796685  69.63282       7.593370  90.28033       7.593370  83.02099 4.573163  94.64266 4.011600  -11.62167      6.083318 
1 1 1 17 21 16 o 53.43587 4.224972  29.14562       3.182753  26.52833       6.365506  31.76291       6.365506  50.98687 6.242300  55.88487 5.695196  -4.898003      8.449944 
1 1 1 17 21 17 o 69.36228 5.194194  48.85607       7.205624  48.85607       7.205624  ?              ?         69.36228 5.194194  ?        ?         ?              ?        
1 1 1 17 21 18 o 94.90318 6.419058  95.62800       8.465800  115.0638       16.93160  76.19220       16.93160  105.1430 8.051703  84.66338 9.999366  20.47960       12.83812 
1 1 1 17 21 19 o 64.95378 9.501576  44.75242       12.34327  44.75242       12.34327  ?              ?         64.95378 9.501576  ?        ?         ?              ?        
1 1 1 17 21 20 o 55.31427 11.08111  34.25095       11.82627  34.25095       11.82627  ?              ?         55.31427 11.08111  ?        ?         ?              ?        
1 1 1 17 21 21 o 70.31413 9.650357  53.31515       13.57113  53.31515       13.57113  ?              ?         70.31413 9.650357  ?        ?         ?              ?        
1 1 1 17 21 22 o 44.90211 15.30420  24.46035       16.47923  24.46035       16.47923  ?              ?         44.90211 15.30420  ?        ?         ?              ?        
1 1 1 17 21 23 o 41.49568 14.18281  20.64750       14.15275  20.64750       14.15275  ?              ?         41.49568 14.18281  ?        ?         ?              ?        
1 1 1 17 21 24 o 99.77846 9.553267  109.0214       19.06421  109.0214       19.06421  ?              ?         99.77846 9.553267  ?        ?         ?              ?        
1 1 1 17 21 25 o 42.89736 16.13909  23.87873       18.80571  23.87873       18.80571  ?              ?         42.89736 16.13909  ?        ?         ?              ?        
1 1 1 17 21 26 o 27.20525 12.71651  -7.044063      17.09316  -7.044063      17.09316  ?              ?         27.20525 12.71651  ?        ?         ?              ?        
1 1 1 17 22 0  o 65.12845 6.883944  44.10617       8.788922  44.10617       8.788922  44.10617       8.788922  65.12845 6.883944  65.12845 6.883944  0.000000       0.000000 
1 1 1 17 22 1  o 31.67219 6.200491  9.467479       3.392782  18.45027       6.785565  0.4846832      6.785565  41.81343 8.409776  21.53095 9.113729  20.28248       12.40098 
1 1 1 17 22 2  o 26.44505 6.361781  6.624004       2.859631  5.622325       5.719262  7.625682       5.719262  25.19180 8.977839  27.69831 9.015954  -2.506510      12.72356 
1 1 1 17 22 3  o 189.8155 1.625596  360.9597       4.362149  372.2044       8.724298  349.7151       8.724298  192.7775 2.262790  186.8535 2.334529  5.923996       3.251191 
1 1 1 17 22 4  o 58.74995 3.766558  35.72115       3.005036  47.04658       6.010072  24.39572       6.010072  68.38862 4.394059  49.11127 6.118831  19.27734       7.533117 
1 1 1 17 22 5  o 120.3508 2.145325  145.2596       3.651280  144.0155       7.302560  146.5036       7.302560  119.8340 3.046949  120.8676 3.020891  -1.033653      4.290651 
1 1 1 17 22 6  o 135.9334 2.008801  185.2621       3.861310  188.2833       7.722619  182.2409       7.722619  137.0447 2.817554  134.8222 2.864002  2.222565       4.017601 
1 1 1 17 22 7  o 33.69994 6.380008  12.06861       3.101973  12.21402       6.203945  11.92321       6.203945  33.89258 8.999310  33.50730 9.046017  0.3852806      12.76002 
1 1 1 17 22 8  o 73.51904 3.296054  54.99539       3.376626  65.72305       6.753253  44.26773       6.753253  80.81487 4.178224  66.22321 5.098857  14.59166       6.592109 
1 1 1 17 22 9  o 40.78014 6.021243  17.56169       3.425095  21.39068       6.850189  13.73269       6.850189  45.76006 7.484900  35.80022 9.433863  9.959843       12.04249 
1 1 1 17 22 10 o 139.7919 1.914440  196.1190       3.780529  206.7982       7.561058  185.4398       7.561058  143.6116 2.632467  135.9723 2.780368  7.639343       3.828881 
1 1 1 17 22 11 o 81.49518 3.297069  67.04784       3.796685  70.21444       7.593370  63.88124       7.593370  83.43799 4.550308  79.55236 4.772562  3.885628       6.594137 
1 1 1 17 22 12 o 171.9318 1.920276  296.5938       4.669115  296.9169       9.338230  296.2707       9.338230  172.0257 2.714196  171.8378 2.717164  0.1879425      3.840552 
1 1 1 17 22 13 o 70.33212 3.847642  50.43937       3.796685  57.64499       7.593370  43.23375       7.593370  75.45469 5.031742  65.20956 5.822283  10.24513       7.695285 
1 1 1 17 22 14 o 53.03407 4.631327  28.75787       3.473563  28.79018       6.947125  28.72556       6.947125  53.06453 6.545922  53.00361 6.553446  0.6092453E-01  9.262653 
1 1 1 17 22 15 f 60.30417 4.375360  37.53064       3.667436  29.72724       7.334872  45.33403       7.334872  53.83413 6.812474  66.77420 5.492296  -12.94007      8.750721 
1 1 1 17 22 16 f 42.41663 5.684778  19.58120       3.279690  26.72220       6.559380  12.44020       6.559380  51.03318 6.426583  33.80009 9.379011  17.23308       11.36956 
1 1 1 17 22 17 o 98.73686 5.927306  101.9127       8.271927  98.13219       16.54385  105.6933       16.54385  96.82241 8.543402  100.6513 8.218400  -3.828903      11.85461 
1 1 1 17 22 18 o 30.37861 12.52992  5.169954       12.31095  5.169954       12.31095  ?              ?         30.37861 12.52992  ?        ?         ?              ?        
1 1 1 17 22 19 o 80.42944 9.441033  69.24507       15.18674  69.24507       15.18674  ?              ?         80.42944 9.441033  ?        ?         ?              ?        
1 1 1 17 22 20 o 49.51702 14.46740  29.88880       15.21905  29.88880       15.21905  ?              ?         49.51702 14.46740  ?        ?         ?              ?        
1 1 1 17 22 21 o 53.02135 12.08711  32.82921       12.53714  32.82921       12.53714  ?              ?         53.02135 12.08711  ?        ?         ?              ?        
1 1 1 17 22 22 o 32.58020 14.09370  4.685271       16.86698  4.685271       16.86698  ?              ?         32.58020 14.09370  ?        ?         ?              ?        
1 1 1 17 22 23 o 81.28242 10.81282  74.47965       17.57784  74.47965       17.57784  ?              ?         81.28242 10.81282  ?        ?         ?              ?        
1 1 1 17 22 24 o 33.49379 14.75323  5.363828       19.16114  5.363828       19.16114  ?              ?         33.49379 14.75323  ?        ?         ?              ?        
1 1 1 17 22 25 o 86.92715 10.03633  85.78893       17.44860  85.78893       17.44860  ?              ?         86.92715 10.03633  ?        ?         ?              ?        
1 1 1 17 23 0  o 78.05750 6.224669  62.49182       9.596727  62.49182       9.596727  62.49182       9.596727  78.05750 6.224669  78.05750 6.224669  0.000000       0.000000 
1 1 1 17 23 1  o 51.58226 5.093209  28.11163       3.473563  36.77130       6.947125  19.45195       6.947125  60.28465 5.761936  42.87987 8.400190  17.40478       10.18642 
1 1 1 17 23 2  o 88.79868 2.805973  79.32649       3.522031  82.16996       7.044063  76.48301       7.044063  90.39977 3.896063  87.19760 4.039138  3.202164       5.611946 
1 1 1 17 23 3  o 168.3661 1.703164  284.0890       4.055182  286.8678       8.110365  281.3101       8.110365  169.1913 2.396803  167.5408 2.420414  1.650497       3.406328 
1 1 1 17 23 4  o 51.19769 5.003557  26.80298       3.602812  23.62023       7.205624  29.98573       7.205624  48.08940 7.491905  54.30599 6.634281  -6.216595      10.00711 
1 1 1 17 23 5  o 140.8171 2.062680  199.0755       4.103651  188.8649       8.207302  209.2862       8.207302  137.1916 2.991182  144.4426 2.841025  -7.251007      4.125360 
1 1 1 17 23 6  f 58.16964 4.141337  34.68716       3.344314  27.17457       6.688628  42.19975       6.688628  51.71216 6.467172  64.62712 5.174784  -12.91496      8.282675 
1 1 1 17 23 7  o 192.4677 1.574111  371.3481       4.281368  354.7881       8.562737  387.9081       8.562737  188.1656 2.275319  196.7697 2.175827  -8.604050      3.148222 
1 1 1 17 23 8  o 158.2513 1.913879  251.2759       4.281368  242.6324       8.562737  259.9194       8.562737  155.5203 2.752932  160.9822 2.659529  -5.461899      3.827757 
1 1 1 17 23 9  o 65.19337 4.612443  45.54406       3.909778  65.56148       7.819556  25.52665       7.819556  80.54571 4.854111  49.84103 7.844497  30.70468       9.224886 
1 1 1 17 23 10 o 35.34454 5.640751  12.34326       3.473563  25.91439       6.947125  -1.227864      6.947125  50.33549 6.900823  20.35359 8.924737  29.98190       11.28150 
1 1 1 17 23 11 o 155.4189 1.875389  242.5032       4.119807  251.6475       8.239614  233.3588       8.239614  158.3608 2.601532  152.4771 2.701918  5.883682       3.750778 
1 1 1 17 23 12 o 15.96888 5.391855  -8.724298      3.408938  -7.948804      6.817877  -9.499791      6.817877  16.30135 7.737427  15.63642 7.511366  0.6649246      10.78371 
1 1 1 17 23 13 o 108.5372 2.850324  120.2499       4.297524  94.54554       8.595049  145.9543       8.595049  96.69596 4.444368  120.3785 3.570010  -23.68253      5.700648 
1 1 1 17 23 14 o 121.7112 2.392001  149.5248       4.103651  135.6144       8.207302  163.4352       8.207302  115.9967 3.537730  127.4257 3.220426  -11.42902      4.784002 
1 1 1 17 23 15 o 55.34030 4.668719  31.56903       3.635124  35.15569       7.270248  27.98238       7.270248  58.58085 6.205312  52.09975 6.977239  6.481094       9.337439 
1 1 1 17 23 16 f 79.43987 6.426660  64.91524       10.21066  64.91524       10.21066  ?              ?         79.43987 6.426660  ?        ?         ?              ?        
1 1 1 17 23 17 o 26.05998 10.62736  3.812841       8.756610  3.812841       8.756610  ?              ?         26.05998 10.62736  ?        ?         ?              ?        
1 1 1 17 23 18 o 44.47254 13.17384  23.32942       12.53714  23.32942       12.53714  ?              ?         44.47254 13.17384  ?        ?         ?              ?        
1 1 1 17 23 19 o 33.90502 12.45622  11.72933       11.08309  11.72933       11.08309  ?              ?         33.90502 12.45622  ?        ?         ?              ?        
1 1 1 17 23 20 o 79.63940 9.392685  68.79270       14.96055  68.79270       14.96055  ?              ?         79.63940 9.392685  ?        ?         ?              ?        
1 1 1 17 23 21 o 26.50440 12.32567  -8.271927      15.80067  -8.271927      15.80067  ?              ?         26.50440 12.32567  ?        ?         ?              ?        
1 1 1 17 23 22 o 81.54780 11.64935  77.00001       18.99958  77.00001       18.99958  ?              ?         81.54780 11.64935  ?        ?         ?              ?        
1 1 1 17 23 23 o 35.90630 14.75133  12.98951       16.99622  12.98951       16.99622  ?              ?         35.90630 14.75133  ?        ?         ?              ?        
1 1 1 17 23 24 o 61.38243 13.74198  48.50064       16.44692  48.50064       16.44692  ?              ?         61.38243 13.74198  ?        ?         ?              ?        
1 1 1 17 24 0  o 102.1080 4.576658  105.3378       9.305918  105.3378       9.305918  105.3378       9.305918  102.1080 4.576658  102.1080 4.576658  0.000000       0.000000 
1 1 1 17 24 1  f 101.2220 2.449348  102.9790       3.505875  104.6593       7.011751  101.2988       7.011751  102.0519 3.435383  100.3920 3.492187  1.659958       4.898696 
1 1 1 17 24 2  f 32.85983 6.335266  10.16219       3.667436  20.77675       7.334872  -0.4523710     7.334872  44.20108 8.604172  21.51858 9.301107  22.68250       12.67053 
1 1 1 17 24 3  o 28.38769 6.094925  3.538188       3.715904  17.67478       7.431809  -10.59841      7.431809  40.51945 9.353395  16.25592 7.817063  24.26352       12.18985 
1 1 1 17 24 4  o 110.5490 2.668728  123.0611       4.168275  129.2489       8.336551  116.8733       8.336551  113.3476 3.677427  107.7503 3.868458  5.597321       5.337456 
1 1 1 17 24 5  o 155.2546 1.891381  241.8569       4.152120  246.8007       8.304239  236.9131       8.304239  156.8467 2.647246  153.6624 2.702105  3.184296       3.782761 
1 1 1 17 24 6  o 132.6474 1.972450  176.6185       3.699748  173.6135       7.399497  179.6236       7.399497  131.5146 2.813184  133.7801 2.765545  -2.265442      3.944901 
1 1 1 17 24 7  o 73.76628 3.438985  55.22157       3.570500  49.08225       7.140999  61.36089       7.140999  69.60495 5.129663  77.92762 4.581816  -8.322670      6.877971 
1 1 1 17 24 8  o 90.60332 3.194954  84.09254       4.006714  64.46287       8.013429  103.7222       8.013429  79.77055 5.022799  101.4361 3.949990  -21.66552      6.389908 
1 1 1 17 24 9  o 49.93394 5.662364  26.51217       3.812841  32.86152       7.625682  20.16282       7.625682  56.65258 6.730216  43.21531 9.107890  13.43727       11.32473 
1 1 1 17 24 10 o 51.82511 5.316720  27.77235       3.877466  30.85816       7.754931  24.68653       7.754931  54.80225 7.075377  48.84797 7.937825  5.954285       10.63344 
1 1 1 17 24 11 o 32.42478 6.395139  10.16219       3.635124  0.2908099      7.270248  20.03357       7.270248  21.78141 9.333733  43.06815 8.744865  -21.28675      12.79028 
1 1 1 17 24 12 o 46.16431 6.261144  22.84473       3.990559  26.36677       7.981117  19.32270       7.981117  50.36253 7.923666  41.96609 9.696557  8.396446       12.52229 
1 1 1 17 24 13 f 92.09550 3.367318  87.96999       4.232900  61.94251       8.465800  113.9975       8.465800  77.96481 5.429245  106.2262 3.984798  -28.26141      6.734636 
1 1 1 17 24 14 o 36.06396 10.80478  14.34662       8.401175  14.34662       8.401175  ?              ?         36.06396 10.80478  ?        ?         ?              ?        
1 1 1 17 24 15 o 33.60163 7.271258  12.31095       3.812841  14.37893       7.625682  10.24297       7.625682  35.99033 10.15390  31.21294 10.41072  4.777384       14.54252 
1 1 1 17 24 16 o 90.36754 5.643111  86.14436       7.189467  93.57616       14.37893  78.71255       14.37893  94.47953 7.609551  86.25555 8.335078  8.223984       11.28622 
1 1 1 17 24 17 o 51.13908 9.671953  28.98405       9.532103  28.98405       9.532103  ?              ?         51.13908 9.671953  ?        ?         ?              ?        
1 1 1 17 24 18 o 56.90838 8.914359  34.76794       10.14603  34.76794       10.14603  ?              ?         56.90838 8.914359  ?        ?         ?              ?        
1 1 1 17 24 19 o 33.84200 14.46515  6.688628       17.38397  6.688628       17.38397  ?              ?         33.84200 14.46515  ?        ?         ?              ?        
1 1 1 17 24 20 o 25.16376 12.04623  -16.31767      17.15779  -16.31767      17.15779  ?              ?         25.16376 12.04623  ?        ?         ?              ?        
1 1 1 17 24 21 o 40.14984 14.41416  19.93664       14.76668  19.93664       14.76668  ?              ?         40.14984 14.41416  ?        ?         ?              ?        
1 1 1 17 24 22 o 62.72875 13.84141  50.47168       16.89929  50.47168       16.89929  ?              ?         62.72875 13.84141  ?        ?         ?              ?        
1 1 1 17 24 23 o 24.34224 11.68964  -14.02350      16.47923  -14.02350      16.47923  ?              ?         24.34224 11.68964  ?        ?         ?              ?        
1 1 1 17 25 0  o 63.61410 8.273929  43.16912       10.24297  43.16912       10.24297  43.16912       10.24297  63.61410 8.273929  63.61410 8.273929  0.000000       0.000000 
1 1 1 17 25 1  o 65.26959 3.798456  43.49224       3.473563  50.21318       6.947125  36.77130       6.947125  70.41819 4.932764  60.12099 5.777621  10.29720       7.596912 
1 1 1 17 25 2  o 78.41369 3.685780  63.13807       4.006714  48.98532       8.013429  77.29082       8.013429  69.38927 5.774256  87.43810 4.582344  -18.04883      7.371561 
1 1 1 17 25 3  o 28.57111 7.269713  7.480278       3.764373  8.595049       7.528745  6.365506       7.528745  29.71319 10.32872  27.42904 10.23291  2.284155       14.53943 
1 1 1 17 25 4  o 76.28047 3.638754  59.14751       3.909778  53.15359       7.819556  65.14143       7.819556  72.35160 5.403859  80.20934 4.874468  -7.857735      7.277508 
1 1 1 17 25 5  o 61.30396 4.455494  38.38691       3.861310  37.19136       7.722619  39.58246       7.722619  60.32887 6.400434  62.27906 6.200012  -1.950199      8.910989 
1 1 1 17 25 6  o 34.37829 7.192243  12.74717       3.748217  13.63575       7.496434  11.85858       7.496434  35.43265 10.09032  33.32393 10.25177  2.108727       14.38449 
1 1 1 17 25 7  f 102.6717 2.648939  106.3072       3.845154  109.2153       7.690307  103.3991       7.690307  104.0879 3.694142  101.2555 3.797478  2.832420       5.297879 
1 1 1 17 25 8  o 36.35466 7.108005  13.95888       4.200588  4.943769       8.401175  22.97398       8.401175  26.79972 10.59984  45.90960 9.473026  -19.10987      14.21601 
1 1 1 17 25 9  o 110.5425 2.852407  123.4488       4.459085  124.4020       8.918171  122.4956       8.918171  110.9736 4.018148  110.1113 4.049615  0.8623047      5.704813 
1 1 1 17 25 10 o 23.89891 6.902397  2.811163       3.699748  2.714226       7.399497  2.908099       7.399497  23.82051 9.750772  23.97731 9.772143  -0.1567936     13.80479 
1 1 1 17 25 11 o 76.18651 3.656169  59.22829       3.925934  53.70290       7.851868  64.75368       7.851868  72.56028 5.410583  79.81274 4.918931  -7.252457      7.312338 
1 1 1 17 25 12 o 27.94876 7.092597  6.785565       3.748217  11.24465       7.496434  2.326479       7.496434  32.35302 10.30392  23.54451 9.749302  8.808512       14.18519 
1 1 1 17 25 13 o 27.34588 10.73744  5.686950       8.562737  5.686950       8.562737  ?              ?         27.34588 10.73744  ?        ?         ?              ?        
1 1 1 17 25 14 o 89.27559 3.500296  81.44293       4.410617  87.21066       8.821234  75.67521       8.821234  92.50587 4.767932  86.04530 5.125925  6.460579       7.000592 
1 1 1 17 25 15 o 65.77744 7.712397  45.49560       10.14603  45.49560       10.14603  ?              ?         65.77744 7.712397  ?        ?         ?              ?        
1 1 1 17 25 16 o 89.20383 6.592568  82.75159       11.76165  82.75159       11.76165  ?              ?         89.20383 6.592568  ?        ?         ?              ?        
1 1 1 17 25 17 o 58.11403 8.423614  36.15736       9.790600  36.15736       9.790600  ?              ?         58.11403 8.423614  ?        ?         ?              ?        
1 1 1 17 25 18 o 24.52476 10.49705  1.583298       9.176668  1.583298       9.176668  ?              ?         24.52476 10.49705  ?        ?         ?              ?        
1 1 1 17 25 19 o 31.42859 13.27500  6.591691       14.34662  6.591691       14.34662  ?              ?         31.42859 13.27500  ?        ?         ?              ?        
1 1 1 17 25 20 o 74.03477 10.21285  62.00713       15.12212  62.00713       15.12212  ?              ?         74.03477 10.21285  ?        ?         ?              ?        
1 1 1 17 25 21 o 43.22362 15.60117  25.49434       17.31935  25.49434       17.31935  ?              ?         43.22362 15.60117  ?        ?         ?              ?        
1 1 1 17 26 0  o 16.09285 11.19151  -8.368864      12.14939  -8.368864      12.14939  -8.368864      12.14939  16.09285 11.19151  16.09285 11.19151  0.000000       0.000000 
1 1 1 17 26 1  o 69.44981 4.042640  50.06778       3.861310  63.20269       7.722619  36.93286       7.722619  78.90622 4.893543  59.99340 6.436224  18.91282       8.085279 
1 1 1 17 26 2  f 38.78825 7.069778  16.39845       4.265213  25.81746       8.530425  6.979438       8.530425  48.87932 9.066049  28.69719 10.85052  20.18213       14.13956 
1 1 1 17 26 3  o 69.20267 4.168889  49.84159       3.958246  36.25430       7.916492  63.42887       7.916492  59.38565 6.665325  79.01969 5.009190  -19.63404      8.337778 
1 1 1 17 26 4  o 63.49006 4.499903  41.34348       4.039027  42.55518       8.078053  40.13177       8.078053  64.44431 6.267469  62.53581 6.458743  1.908497       8.999806 
1 1 1 17 26 5  o 61.63691 4.834974  39.27550       4.184432  34.02476       8.368864  44.52623       8.368864  57.37750 7.292810  65.89632 6.350024  -8.518818      9.669948 
1 1 1 17 26 6  f 86.65854 3.137611  76.25684       3.828998  84.23795       7.657995  68.27570       7.657995  91.26346 4.195543  82.05361 4.666458  9.209846       6.275222 
1 1 1 17 26 7  o 104.1068 3.282493  110.6855       4.782208  92.54218       9.564416  128.8288       9.564416  95.39297 5.013166  112.8206 4.238773  -17.42760      6.564985 
1 1 1 17 26 8  o 39.28180 10.63757  17.22241       8.562737  17.22241       8.562737  ?              ?         39.28180 10.63757  ?        ?         ?              ?        
1 1 1 17 26 9  o 35.45250 10.61503  13.86194       8.110365  13.86194       8.110365  ?              ?         35.45250 10.61503  ?        ?         ?              ?        
1 1 1 17 26 10 o 100.2070 3.274242  102.1228       4.636803  106.4687       9.273605  97.77676       9.273605  102.3755 4.529212  98.03846 4.729576  4.337013       6.548485 
1 1 1 17 26 11 o 77.47781 4.246714  61.82942       4.652959  62.42720       9.305918  61.23165       9.305918  77.86359 5.975782  77.09204 6.035589  0.7715454      8.493427 
1 1 1 17 26 12 o 25.11499 10.23247  3.651280       8.110365  3.651280       8.110365  ?              ?         25.11499 10.23247  ?        ?         ?              ?        
1 1 1 17 26 13 o 25.02085 10.33831  3.166597       8.401175  3.166597       8.401175  ?              ?         25.02085 10.33831  ?        ?         ?              ?        
1 1 1 17 26 14 o 42.03881 9.750404  19.90433       8.045741  19.90433       8.045741  ?              ?         42.03881 9.750404  ?        ?         ?              ?        
1 1 1 17 26 15 o 115.5975 4.975516  136.9392       11.50315  136.9392       11.50315  ?              ?         115.5975 4.975516  ?        ?         ?              ?        
1 1 1 17 26 16 o 24.35984 11.27478  -6.914814      13.02182  -6.914814      13.02182  ?              ?         24.35984 11.27478  ?        ?         ?              ?        
1 1 1 17 26 17 f 58.52069 11.81575  40.68108       13.34494  40.68108       13.34494  ?              ?         58.52069 11.81575  ?        ?         ?              ?        
1 1 1 17 26 18 o 41.08725 12.62526  20.80906       11.37390  20.80906       11.37390  ?              ?         41.08725 12.62526  ?        ?         ?              ?        
1 1 1 17 26 19 o 79.86140 11.14683  74.41503       17.80403  74.41503       17.80403  ?              ?         79.86140 11.14683  ?        ?         ?              ?        
1 1 1 17 26 20 o 55.83759 15.09131  43.84768       17.25472  43.84768       17.25472  ?              ?         55.83759 15.09131  ?        ?         ?              ?        
1 1 1 17 27 0  o 52.23170 14.53321  34.41251       13.11876  34.41251       13.11876  34.41251       13.11876  52.23170 14.53321  52.23170 14.53321  0.000000       0.000000 
1 1 1 17 27 1  o 33.61631 6.557724  11.03462       3.893622  22.10155       7.787243  -0.3231221E-01 7.787243  45.07328 8.956609  22.15935 9.580926  22.91392       13.11545 
1 1 1 17 27 2  o 24.93708 10.08909  3.586656       7.819556  3.586656       7.819556  ?              ?         24.93708 10.08909  ?        ?         ?              ?        
1 1 1 17 27 3  o 29.52495 10.69332  8.304239       8.142678  8.304239       8.142678  ?              ?         29.52495 10.69332  ?        ?         ?              ?        
1 1 1 17 27 4  o 114.0942 2.593508  131.4622       4.184432  133.2233       8.368864  129.7012       8.368864  114.8660 3.642882  113.3225 3.692499  1.543480       5.187016 
1 1 1 17 27 5  o 40.72231 10.07884  18.51490       8.174990  18.51490       8.174990  ?              ?         40.72231 10.07884  ?        ?         ?              ?        
1 1 1 17 27 6  o 54.19115 8.079373  30.89048       8.756610  30.89048       8.756610  ?              ?         54.19115 8.079373  ?        ?         ?              ?        
1 1 1 17 27 7  o 68.31676 4.396340  48.37139       4.216744  41.87663       8.433488  54.86614       8.433488  63.56335 6.633924  73.07017 5.770814  -9.506821      8.792681 
1 1 1 17 27 8  o 18.13950 8.661122  -10.11372      8.724298  -10.11372      8.724298  ?              ?         18.13950 8.661122  ?        ?         ?              ?        
1 1 1 17 27 9  o 35.73184 11.44653  14.28200       9.241293  14.28200       9.241293  ?              ?         35.73184 11.44653  ?        ?         ?              ?        
1 1 1 17 27 10 o 30.90440 11.11776  9.629039       8.788922  9.629039       8.788922  ?              ?         30.90440 11.11776  ?        ?         ?              ?        
1 1 1 17 27 11 o 113.9949 3.140183  132.4155       5.056861  125.4037       10.11372  139.4272       10.11372  110.9194 4.559041  117.0703 4.319507  -6.150925      6.280366 
1 1 1 17 27 12 o 41.95235 11.24453  20.48594       9.629039  20.48594       9.629039  ?              ?         41.95235 11.24453  ?        ?         ?              ?        
1 1 1 17 27 13 o 26.03224 11.08649  2.358792       10.14603  2.358792       10.14603  ?              ?         26.03224 11.08649  ?        ?         ?              ?        
1 1 1 17 27 14 o 24.58191 10.28072  2.811163       8.465800  2.811163       8.465800  ?              ?         24.58191 10.28072  ?        ?         ?              ?        
1 1 1 17 27 15 o 76.00719 7.567145  61.68401       11.50315  61.68401       11.50315  ?              ?         76.00719 7.567145  ?        ?         ?              ?        
1 1 1 17 27 16 o 29.64172 12.01387  7.237936       11.11540  7.237936       11.11540  ?              ?         29.64172 12.01387  ?        ?         ?              ?        
1 1 1 17 27 17 o 65.55404 9.044890  47.69283       11.85858  47.69283       11.85858  ?              ?         65.55404 9.044890  ?        ?         ?              ?        
1 1 1 17 27 18 o 62.67482 9.125294  44.20311       11.43852  44.20311       11.43852  ?              ?         62.67482 9.125294  ?        ?         ?              ?        
1 1 1 17 28 0  o 21.04639 13.56433  2.488041       12.76332  2.488041       12.76332  2.488041       12.76332  21.04639 13.56433  21.04639 13.56433  0.000000       0.000000 
1 1 1 17 28 1  o 97.83211 3.312273  97.64751       4.572178  90.15108       9.144357  105.1439       9.144357  94.00083 4.863976  101.6634 4.497370  -7.662544      6.624546 
1 1 1 17 28 2  o 27.35916 10.52676  6.268569       8.142678  6.268569       8.142678  ?              ?         27.35916 10.52676  ?        ?         ?              ?        
1 1 1 17 28 3  o 23.99757 10.22166  1.389425       8.627361  1.389425       8.627361  ?              ?         23.99757 10.22166  ?        ?         ?              ?        
1 1 1 17 28 4  o 58.33014 5.434110  35.80193       4.475242  33.54008       8.950483  38.06379       8.950483  56.39130 7.936050  60.26897 7.425449  -3.877678      10.86822 
1 1 1 17 28 5  o 26.59021 10.67520  4.846832       8.659673  4.846832       8.659673  ?              ?         26.59021 10.67520  ?        ?         ?              ?        
1 1 1 17 28 6  o 79.27042 4.514690  66.75703       4.846832  45.46328       9.693664  88.05078       9.693664  65.83933 7.361606  92.70149 5.228430  -26.86216      9.029381 
1 1 1 17 28 7  o 27.19276 10.71834  5.783886       8.562737  5.783886       8.562737  ?              ?         27.19276 10.71834  ?        ?         ?              ?        
1 1 1 17 28 8  o 19.39788 9.041196  -6.365506      8.562737  -6.365506      8.562737  ?              ?         19.39788 9.041196  ?        ?         ?              ?        
1 1 1 17 28 9  o 42.06123 11.44910  20.71213       9.887537  20.71213       9.887537  ?              ?         42.06123 11.44910  ?        ?         ?              ?        
1 1 1 17 28 10 f 63.93069 7.025417  42.91062       8.982796  42.91062       8.982796  ?              ?         63.93069 7.025417  ?        ?         ?              ?        
1 1 1 17 28 11 o 30.77854 11.80246  8.982796       10.21066  8.982796       10.21066  ?              ?         30.77854 11.80246  ?        ?         ?              ?        
1 1 1 17 28 12 o 81.31851 4.571190  69.61667       5.218422  78.87411       10.43684  60.35922       10.43684  87.01060 5.997456  75.62642 6.900264  11.38419       9.142380 
1 1 1 17 28 13 o 60.96346 8.215402  40.16408       10.01679  40.16408       10.01679  ?              ?         60.96346 8.215402  ?        ?         ?              ?        
1 1 1 17 28 14 o 42.47023 13.39907  23.00630       12.69870  23.00630       12.69870  ?              ?         42.47023 13.39907  ?        ?         ?              ?        
1 1 1 17 28 15 o 54.23800 13.64446  37.93454       14.79899  37.93454       14.79899  ?              ?         54.23800 13.64446  ?        ?         ?              ?        
1 1 1 17 28 16 o 62.33021 12.49354  49.04994       15.02518  49.04994       15.02518  ?              ?         62.33021 12.49354  ?        ?         ?              ?        
1 1 1 17 28 17 o 55.98085 13.40422  41.39195       14.83131  41.39195       14.83131  ?              ?         55.98085 13.40422  ?        ?         ?              ?        
1 1 1 17 29 0  f 42.03581 16.46076  26.43139       13.18338  26.43139       13.18338  26.43139       13.18338  42.03581 16.46076  42.03581 16.46076  0.000000       0.000000 
1 1 1 17 29 1  o 62.94706 8.033514  42.16744       10.11372  42.16744       10.11372  ?              ?         62.94706 8.033514  ?        ?         ?              ?        
1 1 1 17 29 2  o 99.04496 3.569268  100.6849       4.992237  94.57786       9.984474  106.7919       9.984474  95.96201 5.202305  102.1279 4.888220  -6.165894      7.138535 
1 1 1 17 29 3  o 49.42099 9.993260  27.59463       9.532103  27.59463       9.532103  ?              ?         49.42099 9.993260  ?        ?         ?              ?        
1 1 1 17 29 4  o 59.21317 7.639703  37.12674       9.047421  37.12674       9.047421  ?              ?         59.21317 7.639703  ?        ?         ?              ?        
1 1 1 17 29 5  o 22.40476 10.10862  -2.875787      9.596727  -2.875787      9.596727  ?              ?         22.40476 10.10862  ?        ?         ?              ?        
1 1 1 17 29 6  o 25.18961 10.71794  2.132606       9.467479  2.132606       9.467479  ?              ?         25.18961 10.71794  ?        ?         ?              ?        
1 1 1 17 29 7  o 33.85435 11.56037  12.82795       9.402855  12.82795       9.402855  ?              ?         33.85435 11.56037  ?        ?         ?              ?        
1 1 1 17 29 8  o 31.59161 11.48617  10.59841       9.402855  10.59841       9.402855  ?              ?         31.59161 11.48617  ?        ?         ?              ?        
1 1 1 17 29 9  o 89.48255 3.885158  82.99392       4.911457  87.21066       9.822913  78.77718       9.822913  91.83873 5.347914  87.12637 5.637164  4.712357       7.770316 
1 1 1 17 29 10 o 39.42407 11.50421  18.61184       9.629039  18.61184       9.629039  ?              ?         39.42407 11.50421  ?        ?         ?              ?        
1 1 1 17 29 11 o 56.64617 8.698934  35.25262       9.855226  35.25262       9.855226  ?              ?         56.64617 8.698934  ?        ?         ?              ?        
1 1 1 17 29 12 o 24.86705 10.81943  1.454050       10.04910  1.454050       10.04910  ?              ?         24.86705 10.81943  ?        ?         ?              ?        
1 1 1 17 29 13 o 46.58649 11.77808  26.91607       10.98615  26.91607       10.98615  ?              ?         46.58649 11.77808  ?        ?         ?              ?        
1 1 1 17 29 14 o 37.82519 14.02045  19.16114       14.08813  19.16114       14.08813  ?              ?         37.82519 14.02045  ?        ?         ?              ?        
1 1 1 17 29 15 o 27.68679 12.38539  1.130928       14.12044  1.130928       14.12044  ?              ?         27.68679 12.38539  ?        ?         ?              ?        
1 1 1 17 30 0  o 52.61074 15.78172  37.28830       14.44356  37.28830       14.44356  37.28830       14.44356  52.61074 15.78172  52.61074 15.78172  0.000000       0.000000 
1 1 1 17 30 1  o 29.43721 11.60875  7.754931       10.04910  7.754931       10.04910  ?              ?         29.43721 11.60875  ?        ?         ?              ?        
1 1 1 17 30 2  o 29.63162 11.88772  7.431809       10.72766  7.431809       10.72766  ?              ?         29.63162 11.88772  ?        ?         ?              ?        
1 1 1 17 30 3  o 25.64073 11.21694  0.9370542      10.92153  0.9370542      10.92153  ?              ?         25.64073 11.21694  ?        ?         ?              ?        
1 1 1 17 30 4  o 40.54906 11.85108  19.83970       10.21066  19.83970       10.21066  ?              ?         40.54906 11.85108  ?        ?         ?              ?        
1 1 1 17 30 5  o 34.37548 12.07240  13.57113       10.30760  13.57113       10.30760  ?              ?         34.37548 12.07240  ?        ?         ?              ?        
1 1 1 17 30 6  o 74.19855 6.488698  58.00043       9.629039  58.00043       9.629039  ?              ?         74.19855 6.488698  ?        ?         ?              ?        
1 1 1 17 30 7  o 28.02200 11.37459  6.300881       9.984474  6.300881       9.984474  ?              ?         28.02200 11.37459  ?        ?         ?              ?        
1 1 1 17 30 8  o 71.55103 6.344934  53.96140       9.079732  53.96140       9.079732  ?              ?         71.55103 6.344934  ?        ?         ?              ?        
1 1 1 17 30 9  o 91.87508 6.014023  88.60010       11.05078  88.60010       11.05078  ?              ?         91.87508 6.014023  ?        ?         ?              ?        
1 1 1 17 30 10 o 21.88857 10.07407  -4.071339      10.21066  -4.071339      10.21066  ?              ?         21.88857 10.07407  ?        ?         ?              ?        
1 1 1 17 30 11 o 27.84178 11.48329  6.527067       10.33991  6.527067       10.33991  ?              ?         27.84178 11.48329  ?        ?         ?              ?        
1 1 1 17 30 12 o 27.64446 11.81618  4.588334       11.60008  4.588334       11.60008  ?              ?         27.64446 11.81618  ?        ?         ?              ?        
1 1 1 17 31 0  o 14.28894 10.26135  -14.15275      12.47251  -14.15275      12.47251  -14.15275      12.47251  14.28894 10.26135  14.28894 10.26135  0.000000       0.000000 
1 1 1 17 31 1  o 46.38561 12.02403  26.68989       11.24465  26.68989       11.24465  ?              ?         46.38561 12.02403  ?        ?         ?              ?        
1 1 1 17 31 2  f 59.50348 8.851399  39.29165       10.53378  39.29165       10.53378  ?              ?         59.50348 8.851399  ?        ?         ?              ?        
1 1 1 17 31 3  o 46.99686 11.12488  26.81914       10.30760  26.81914       10.30760  ?              ?         46.99686 11.12488  ?        ?         ?              ?        
1 1 1 17 31 4  o 26.01925 11.16756  3.263534       10.43684  3.263534       10.43684  ?              ?         26.01925 11.16756  ?        ?         ?              ?        
1 1 1 17 31 5  f 25.53462 11.07549  2.649601       10.46916  2.649601       10.46916  ?              ?         25.53462 11.07549  ?        ?         ?              ?        
1 1 1 17 31 6  o 53.38993 10.54282  34.38020       10.85690  34.38020       10.85690  ?              ?         53.38993 10.54282  ?        ?         ?              ?        
1 1 1 17 31 7  o 40.69212 11.81287  21.06756       10.17835  21.06756       10.17835  ?              ?         40.69212 11.81287  ?        ?         ?              ?        
1 1 1 17 31 8  o 66.23708 8.683315  48.95301       11.50315  48.95301       11.50315  ?              ?         66.23708 8.683315  ?        ?         ?              ?        
1 1 1 18 0  0  o 422.0702 7.001571  1784.345       59.06673  1784.345       59.06673  1784.345       59.06673  422.0702 7.001571  422.0702 7.001571  0.000000       0.000000 
1 1 1 18 0  1  o 220.9788 3.079336  488.7545       13.60344  488.7545       13.60344  488.7545       13.60344  220.9788 3.079336  220.9788 3.079336  0.000000       0.000000 
1 1 1 18 0  2  o 109.1638 3.083811  119.4906       6.720941  119.4906       6.720941  119.4906       6.720941  109.1638 3.083811  109.1638 3.083811  0.000000       0.000000 
1 1 1 18 0  3  o 318.3193 3.868767  1014.248       24.62191  1014.248       24.62191  1014.248       24.62191  318.3193 3.868767  318.3193 3.868767  0.000000       0.000000 
1 1 1 18 0  4  o 161.7161 2.779169  261.8259       8.982796  261.8259       8.982796  261.8259       8.982796  161.7161 2.779169  161.7161 2.779169  0.000000       0.000000 
1 1 1 18 0  5  o 82.04267 3.578984  67.72640       5.848510  67.72640       5.848510  67.72640       5.848510  82.04267 3.578984  82.04267 3.578984  0.000000       0.000000 
1 1 1 18 0  6  o 195.5773 3.058143  382.9320       11.95552  382.9320       11.95552  382.9320       11.95552  195.5773 3.058143  195.5773 3.058143  0.000000       0.000000 
1 1 1 18 0  7  o 120.5107 3.047566  145.5665       7.334872  145.5665       7.334872  145.5665       7.334872  120.5107 3.047566  120.5107 3.047566  0.000000       0.000000 
1 1 1 18 0  8  o 215.4635 3.195851  464.7789       13.76500  464.7789       13.76500  464.7789       13.76500  215.4635 3.195851  215.4635 3.195851  0.000000       0.000000 
1 1 1 18 0  9  o 10.06504 7.160316  -6.527067      5.686950  -6.527067      5.686950  -6.527067      5.686950  10.06504 7.160316  10.06504 7.160316  0.000000       0.000000 
1 1 1 18 0  10 o 601.7727 6.724504  3631.020       80.90978  3631.020       80.90978  3631.020       80.90978  601.7727 6.724504  601.7727 6.724504  0.000000       0.000000 
1 1 1 18 0  11 o 129.2490 3.392673  167.5065       8.756610  167.5065       8.756610  167.5065       8.756610  129.2490 3.392673  129.2490 3.392673  0.000000       0.000000 
1 1 1 18 0  12 o 231.1714 3.419198  535.1226       15.80067  535.1226       15.80067  535.1226       15.80067  231.1714 3.419198  231.1714 3.419198  0.000000       0.000000 
1 1 1 18 0  13 o 71.92466 5.059616  52.57197       7.205624  52.57197       7.205624  52.57197       7.205624  71.92466 5.059616  71.92466 5.059616  0.000000       0.000000 
1 1 1 18 0  14 o 292.6105 3.866471  857.5338       22.61855  857.5338       22.61855  857.5338       22.61855  292.6105 3.866471  292.6105 3.866471  0.000000       0.000000 
1 1 1 18 0  15 o 300.1598 4.113963  902.6093       24.68653  902.6093       24.68653  902.6093       24.68653  300.1598 4.113963  300.1598 4.113963  0.000000       0.000000 
1 1 1 18 0  16 o 42.39915 10.29860  20.97063       7.561058  20.97063       7.561058  20.97063       7.561058  42.39915 10.29860  42.39915 10.29860  0.000000       0.000000 
1 1 1 18 0  17 o 18.06917 11.07166  3.037348       7.496434  3.037348       7.496434  3.037348       7.496434  18.06917 11.07166  18.06917 11.07166  0.000000       0.000000 
1 1 1 18 0  18 o 121.1625 5.518277  148.0546       13.31263  148.0546       13.31263  148.0546       13.31263  121.1625 5.518277  121.1625 5.518277  0.000000       0.000000 
1 1 1 18 0  19 o 200.1755 3.480940  401.5116       13.92656  401.5116       13.92656  401.5116       13.92656  200.1755 3.480940  200.1755 3.480940  0.000000       0.000000 
1 1 1 18 0  20 o 46.44887 10.50747  24.78347       8.498112  24.78347       8.498112  24.78347       8.498112  46.44887 10.50747  46.44887 10.50747  0.000000       0.000000 
1 1 1 18 0  21 o 64.41460 6.621834  42.97524       8.368864  42.97524       8.368864  42.97524       8.368864  64.41460 6.621834  64.41460 6.621834  0.000000       0.000000 
1 1 1 18 0  22 o 120.0247 4.822334  145.1142       11.53546  145.1142       11.53546  145.1142       11.53546  120.0247 4.822334  120.0247 4.822334  0.000000       0.000000 
1 1 1 18 0  23 o 228.2806 3.483849  522.2623       15.89761  522.2623       15.89761  522.2623       15.89761  228.2806 3.483849  228.2806 3.483849  0.000000       0.000000 
1 1 1 18 0  24 o 176.5179 3.820648  312.6530       13.47419  312.6530       13.47419  312.6530       13.47419  176.5179 3.820648  176.5179 3.820648  0.000000       0.000000 
1 1 1 18 0  25 o 84.10298 6.730902  72.57323       11.18003  72.57323       11.18003  72.57323       11.18003  84.10298 6.730902  84.10298 6.730902  0.000000       0.000000 
1 1 1 18 0  26 o 113.6485 5.428482  130.7675       12.27864  130.7675       12.27864  130.7675       12.27864  113.6485 5.428482  113.6485 5.428482  0.000000       0.000000 
1 1 1 18 0  27 o 60.78522 11.84506  41.68275       12.86026  41.68275       12.86026  41.68275       12.86026  60.78522 11.84506  60.78522 11.84506  0.000000       0.000000 
1 1 1 18 0  28 o 188.5247 4.350014  357.7285       16.38229  357.7285       16.38229  357.7285       16.38229  188.5247 4.350014  188.5247 4.350014  0.000000       0.000000 
1 1 1 18 0  29 f 25.95018 16.20350  6.850189       16.70542  6.850189       16.70542  6.850189       16.70542  25.95018 16.20350  25.95018 16.20350  0.000000       0.000000 
1 1 1 18 0  30 o 127.6274 7.264750  167.3450       18.41796  167.3450       18.41796  167.3450       18.41796  127.6274 7.264750  127.6274 7.264750  0.000000       0.000000 
1 1 1 18 0  31 o 18.90125 13.51754  -22.13387      21.03525  -22.13387      21.03525  -22.13387      21.03525  18.90125 13.51754  18.90125 13.51754  0.000000       0.000000 
1 1 1 18 0  32 o 55.79488 19.54147  45.10785       19.71045  45.10785       19.71045  45.10785       19.71045  55.79488 19.54147  55.79488 19.54147  0.000000       0.000000 
1 1 1 18 0  33 o 121.9958 10.27134  159.6870       24.71884  159.6870       24.71884  159.6870       24.71884  121.9958 10.27134  121.9958 10.27134  0.000000       0.000000 
1 1 1 18 1  0  o 66.22338 4.031949  44.36467       5.299203  44.36467       5.299203  44.36467       5.299203  66.22338 4.031949  66.22338 4.031949  0.000000       0.000000 
1 1 1 18 1  1  o 203.3359 1.467794  413.8387       4.216744  434.7608       8.433488  392.9165       8.433488  208.4806 2.022607  198.1912 2.127614  10.28944       2.935589 
1 1 1 18 1  2  o 140.5375 1.349391  197.5569       2.681914  197.7831       5.363828  197.3307       5.363828  140.6180 1.907234  140.4570 1.909420  0.1609344      2.698782 
1 1 1 18 1  3  o 375.8162 2.220390  1413.918       11.79396  1357.469       23.58792  1470.367       23.58792  368.3059 3.202218  383.3264 3.076740  -15.02048      4.440780 
1 1 1 18 1  4  o 193.5771 1.445897  374.8378       3.958246  373.1091       7.916492  376.5666       7.916492  193.1306 2.049518  194.0237 2.040084  -0.8930359     2.891793 
1 1 1 18 1  5  o 53.86657 2.608873  29.04868       1.987201  29.53336       3.974402  28.56400       3.974402  54.31646 3.658562  53.41667 3.720189  0.8997879      5.217747 
1 1 1 18 1  6  o 104.6764 1.544360  110.3947       2.261855  91.89594       4.523710  128.8934       4.523710  95.84025 2.360026  113.5126 1.992603  -17.67231      3.088720 
1 1 1 18 1  7  o 502.8051 2.831107  2531.823       20.13051  2506.555       40.26102  2557.092       40.26102  500.2924 4.023749  505.3179 3.983732  -5.025482      5.662215 
1 1 1 18 1  8  o 85.35651 1.860620  72.91251       2.245699  71.53925       4.491398  74.28577       4.491398  84.55209 2.655995  86.16094 2.606400  -1.608856      3.721240 
1 1 1 18 1  9  o 265.2450 1.718861  704.0670       6.446287  720.9178       12.89257  687.2162       12.89257  268.4215 2.401554  262.0686 2.459771  6.352905       3.437722 
1 1 1 18 1  10 o 238.0024 1.612809  566.7562       5.428452  564.2359       10.85690  569.2766       10.85690  237.4729 2.285925  238.5319 2.275776  -1.058975      3.225618 
1 1 1 18 1  11 o 258.1465 1.708291  666.8595       6.236257  674.0974       12.47251  659.6215       12.47251  259.5485 2.402733  256.7447 2.428972  2.803802       3.416582 
1 1 1 18 1  12 o 152.7097 1.593436  233.3426       3.441251  233.1003       6.882501  233.5850       6.882501  152.6304 2.254630  152.7891 2.252288  -0.1587067     3.186873 
1 1 1 18 1  13 o 207.0142 1.600411  428.8154       4.685271  432.4990       9.370542  425.1318       9.370542  207.9039 2.253575  206.1245 2.273030  1.779388       3.200823 
1 1 1 18 1  14 o 134.3812 1.670063  180.9969       3.166597  166.8926       6.333194  195.1011       6.333194  129.1334 2.452191  139.6291 2.267864  -10.49573      3.340127 
1 1 1 18 1  15 o 182.8675 1.643826  334.7868       4.249056  346.9362       8.498112  322.6375       8.498112  186.1894 2.282115  179.5456 2.366561  6.643814       3.287653 
1 1 1 18 1  16 o 269.1438 1.956895  725.2801       7.447966  734.9736       14.89593  715.5863       14.89593  270.9446 2.748889  267.3429 2.785922  3.601685       3.913790 
1 1 1 18 1  17 o 38.91566 5.068208  15.73605       2.698070  12.08477       5.396140  19.38733       5.396140  33.92411 8.061432  43.90722 6.144935  -9.983109      10.13642 
1 1 1 18 1  18 o 182.1808 2.196875  332.6058       5.654637  349.4243       11.30927  315.7873       11.30927  186.7967 3.027162  177.5649 3.184547  9.231766       4.393751 
1 1 1 18 1  19 o 167.3164 1.783304  280.4054       4.216744  268.3529       8.433488  292.4579       8.433488  163.7148 2.575665  170.9181 2.467113  -7.203384      3.566609 
1 1 1 18 1  20 o 118.4202 2.037643  140.5581       3.408938  133.1910       6.817877  147.9253       6.817877  115.3095 2.956337  121.5308 2.805001  -6.221214      4.075286 
1 1 1 18 1  21 o 161.6319 1.754040  261.6966       4.006714  250.6135       8.013429  272.7797       8.013429  158.2034 2.532635  165.0604 2.427423  -6.856995      3.508080 
1 1 1 18 1  22 o 149.0236 1.895930  222.6150       3.990559  209.6093       7.981117  235.6207       7.981117  144.6599 2.758579  153.3872 2.601624  -8.727264      3.791861 
1 1 1 18 1  23 o 185.1956 1.828139  343.8181       4.782208  363.3186       9.564416  324.3177       9.564416  190.4605 2.510866  179.9308 2.657804  10.52965       3.656278 
1 1 1 18 1  24 f 149.9081 2.113208  225.4423       4.475242  237.4625       8.950483  213.4222       8.950483  153.9173 2.907562  145.8990 3.067357  8.018341       4.226417 
1 1 1 18 1  25 o 89.12093 3.284220  80.00504       4.135963  76.32145       8.271927  83.68863       8.271927  87.05431 4.751015  91.18755 4.535666  -4.133247      6.568441 
1 1 1 18 1  26 o 144.4510 2.498160  210.4818       5.073017  236.7839       10.14603  184.1796       10.14603  153.5552 3.303710  135.3468 3.748161  18.20834       4.996320 
1 1 1 18 1  27 o 56.21727 5.754022  32.53840       4.572178  33.73395       9.144357  31.34285       9.144357  57.28060 7.982071  55.15393 8.289849  2.126663       11.50804 
1 1 1 18 1  28 o 76.60718 4.756284  60.40768       5.105330  69.63282       10.21066  51.18254       10.21066  82.62824 6.178674  70.58611 7.232769  12.04214       9.512568 
1 1 1 18 1  29 o 135.1686 2.966659  184.7128       5.670794  186.4415       11.34159  182.9841       11.34159  135.8080 4.175595  134.5291 4.215291  1.278915       5.933319 
1 1 1 18 1  30 o 29.35768 12.44045  2.908099       12.66639  2.908099       12.66639  ?              ?         29.35768 12.44045  ?        ?         ?              ?        
1 1 1 18 1  31 o 127.9563 3.826038  168.2336       6.882501  188.8326       13.76500  147.6345       13.76500  136.0055 5.060457  119.9070 5.739864  16.09849       7.652076 
1 1 1 18 1  32 o 55.75861 13.10153  36.96517       14.37893  36.96517       14.37893  ?              ?         55.75861 13.10153  ?        ?         ?              ?        
1 1 1 18 1  33 o 22.58355 11.04885  -25.62359      16.70542  -25.62359      16.70542  ?              ?         22.58355 11.04885  ?        ?         ?              ?        
1 1 1 18 1  34 o 95.25432 9.837394  101.2019       18.74108  101.2019       18.74108  ?              ?         95.25432 9.837394  ?        ?         ?              ?        
1 1 1 18 2  0  f 408.1824 4.751117  1668.086       38.77465  1668.086       38.77465  1668.086       38.77465  408.1824 4.751117  408.1824 4.751117  0.000000       0.000000 
1 1 1 18 2  1  o 265.4952 1.730733  705.4241       6.494755  732.4210       12.98951  678.4272       12.98951  270.5794 2.400314  260.4109 2.494041  10.16849       3.461466 
1 1 1 18 2  2  o 145.2985 1.431957  211.2734       2.940411  220.3047       5.880823  202.2422       5.880823  148.4063 1.981325  142.1907 2.067936  6.215668       2.863915 
1 1 1 18 2  3  o 29.72310 4.106524  9.176668       1.664079  8.465800       3.328158  9.887537       3.328158  28.51539 6.022352  30.93081 5.584393  -2.415426      8.213049 
1 1 1 18 2  4  o 99.17012 1.603351  98.47147       2.245699  104.3038       4.491398  92.63913       4.491398  102.1107 2.199279  96.22955 2.333689  5.881157       3.206701 
1 1 1 18 2  5  o 85.84790 1.810379  73.75263       2.197231  71.60387       4.394461  75.90139       4.394461  84.59641 2.597309  87.09940 2.522670  -2.502983      3.620757 
1 1 1 18 2  6  o 223.7645 1.495921  500.9040       4.733739  496.8972       9.467479  504.9106       9.467479  222.8692 2.123999  224.6598 2.107070  -1.790588      2.991841 
1 1 1 18 2  7  o 170.2727 1.415661  290.0344       3.408938  290.0021       6.817877  290.0667       6.817877  170.2632 2.002158  170.2822 2.001935  -0.1898193E-01 2.831321 
1 1 1 18 2  8  o 292.7321 1.839562  857.9377       7.609527  897.2132       15.21905  818.6623       15.21905  299.4405 2.541248  286.0236 2.660454  13.41687       3.679124 
1 1 1 18 2  9  o 236.5262 1.579398  559.7283       5.283047  561.3278       10.56609  558.1289       10.56609  236.8643 2.230411  236.1881 2.236797  0.6762238      3.158796 
1 1 1 18 2  10 o 155.2558 1.442489  241.1783       3.166597  235.7499       6.333194  246.6068       6.333194  153.5076 2.062828  157.0040 2.016889  -3.496460      2.884979 
1 1 1 18 2  11 o 147.5298 1.441557  217.8813       3.005036  207.4121       6.010072  228.3504       6.010072  143.9816 2.087097  151.0779 1.989064  -7.096313      2.883115 
1 1 1 18 2  12 o 59.83894 2.904479  35.89887       2.455728  37.64373       4.911457  34.15401       4.911457  61.29690 4.006284  58.38097 4.206385  2.915928       5.808958 
1 1 1 18 2  13 o 236.2756 1.731926  558.8721       5.783886  537.2875       11.56777  580.4567       11.56777  231.7080 2.496197  240.8433 2.401514  -9.135345      3.463851 
1 1 1 18 2  14 o 326.5472 2.099096  1067.660       9.693664  1061.585       19.38733  1073.735       19.38733  325.6171 2.977014  327.4774 2.960102  -1.860291      4.198192 
1 1 1 18 2  15 o 126.3898 1.762613  159.8970       3.150441  161.3026       6.300881  158.4914       6.300881  126.9458 2.481720  125.8337 2.503653  1.112099       3.525226 
1 1 1 18 2  16 o 60.80297 3.114051  37.19136       2.665757  33.15233       5.331515  41.23038       5.331515  57.48157 4.637587  64.12438 4.157167  -6.642815      6.228102 
1 1 1 18 2  17 o 179.0485 1.960671  321.1511       4.959925  304.9627       9.919850  337.3395       9.919850  174.5278 2.841910  183.5692 2.701937  -9.041367      3.921341 
1 1 1 18 2  18 o 99.60234 2.776675  99.47314       3.909778  96.38733       7.819556  102.5590       7.819556  98.05327 3.987402  101.1514 3.865273  -3.098145      5.553351 
1 1 1 18 2  19 o 75.55452 2.561981  57.32187       2.730382  62.07177       5.460764  52.57197       5.460764  78.69788 3.469448  72.41116 3.770664  6.286713       5.123961 
1 1 1 18 2  20 o 88.92628 2.479215  80.08582       3.069660  63.97818       6.139321  96.19346       6.139321  79.86954 3.843343  97.98302 3.132849  -18.11347      4.958430 
1 1 1 18 2  21 o 177.5549 1.808632  315.7549       4.539866  325.4809       9.079732  306.0290       9.079732  180.2938 2.518038  174.8161 2.596939  5.477722       3.617265 
1 1 1 18 2  22 o 97.28304 2.438337  95.07869       3.344314  103.6576       6.688628  86.49980       6.688628  101.6923 3.288661  92.87379 3.600924  8.818489       4.876673 
1 1 1 18 2  23 o 43.00684 6.215417  19.51658       3.651280  19.93664       7.302560  19.09652       7.302560  43.50426 8.700410  42.50941 8.878542  0.9948540      12.43083 
1 1 1 18 2  24 o 148.5519 2.269741  223.3743       4.701427  266.1880       9.402855  180.5607       9.402855  162.9623 2.884979  134.1416 3.504824  28.82068       4.539482 
1 1 1 18 2  25 o 124.8645 2.378835  156.4719       4.200588  157.5867       8.401175  155.3571       8.401175  125.3109 3.352132  124.4181 3.376186  0.8927841      4.757670 
1 1 1 18 2  26 o 46.80122 6.638900  23.62023       4.297524  15.08980       8.595049  32.15065       8.595049  37.53341 10.84215  56.06902 7.664705  -18.53560      13.27780 
1 1 1 18 2  27 o 20.10472 6.667739  -9.208981      4.798364  -7.076375      9.596727  -11.34159      9.596727  20.99432 9.702538  19.21511 9.148537  1.779217       13.33548 
1 1 1 18 2  28 o 161.0902 2.446822  261.6320       5.557701  284.7353       11.11540  238.5288       11.11540  168.2611 3.303022  153.9193 3.610789  14.34181       4.893644 
1 1 1 18 2  29 o 116.2437 3.444535  137.2623       5.654637  145.5342       11.30927  128.9904       11.30927  119.8018 4.719995  112.6857 5.018060  7.116020       6.889070 
1 1 1 18 2  30 o 31.44200 12.35380  7.819556       11.34159  7.819556       11.34159  ?              ?         31.44200 12.35380  ?        ?         ?              ?        
1 1 1 18 2  31 o 119.5629 4.030842  147.5860       6.753253  169.9622       13.50651  125.2098       13.50651  128.9204 5.238310  110.2054 6.127875  18.71500       8.061685 
1 1 1 18 2  32 o 73.57024 10.45301  59.45447       15.38061  59.45447       15.38061  ?              ?         73.57024 10.45301  ?        ?         ?              ?        
1 1 1 18 2  33 o 122.3989 4.872597  157.1828       8.417332  146.1805       16.83466  168.1851       16.83466  117.9045 7.139112  126.8933 6.633391  -8.988884      9.745193 
1 1 1 18 2  34 o 89.54226 11.33100  92.47756       20.29207  92.47756       20.29207  ?              ?         89.54226 11.33100  ?        ?         ?              ?        
1 1 1 18 3  0  o 325.2514 3.885646  1058.904       25.26815  1058.904       25.26815  1058.904       25.26815  325.2514 3.885646  325.2514 3.885646  0.000000       0.000000 
1 1 1 18 3  1  o 208.3897 1.480199  434.4054       4.362149  437.9275       8.724298  430.8834       8.724298  209.2347 2.084811  207.5446 2.101789  1.690125       2.960397 
1 1 1 18 3  2  o 120.3511 1.369580  145.7442       2.310323  168.0882       4.620646  123.4003       4.620646  129.6339 1.782191  111.0683 2.080093  18.56561       2.739159 
1 1 1 18 3  3  o 102.5675 1.572733  105.8387       2.261855  121.7201       4.523710  89.95721       4.523710  110.3095 2.050463  94.82555 2.385280  15.48391       3.145466 
1 1 1 18 3  4  o 176.0673 1.375743  310.1165       3.425095  304.2518       6.850189  315.9811       6.850189  174.4018 1.963910  177.7328 1.927104  -3.330933      2.751485 
1 1 1 18 3  5  o 49.82759 2.960783  25.00965       2.067982  21.19681       4.135963  28.82249       4.135963  46.00156 4.495460  53.65363 3.854319  -7.652065      5.921565 
1 1 1 18 3  6  o 164.5014 1.368583  270.7602       3.182753  262.4721       6.365506  279.0483       6.365506  161.9823 1.964877  167.0206 1.905605  -5.038300      2.737166 
1 1 1 18 3  7  o 134.5588 1.376128  181.1908       2.617289  174.3244       5.234579  188.0571       5.234579  132.0074 1.982684  137.1102 1.908894  -5.102859      2.752256 
1 1 1 18 3  8  o 149.8020 1.457335  225.3615       3.069660  197.5569       6.139321  253.1662       6.139321  140.5215 2.184477  159.0825 1.929603  -18.56094      2.914671 
1 1 1 18 3  9  o 148.5081 1.469292  220.6440       3.085816  221.6295       6.171633  219.6584       6.171633  148.8399 2.073245  148.1763 2.082530  0.6636200      2.938584 
1 1 1 18 3  10 o 317.9339 2.040966  1011.728       9.176668  1007.721       18.35334  1015.734       18.35334  317.3038 2.892077  318.5640 2.880635  -1.260254      4.081932 
1 1 1 18 3  11 o 128.5118 1.555851  165.2608       2.827319  162.3365       5.654637  168.1851       5.654637  127.3740 2.219698  129.6495 2.180740  -2.275475      3.111701 
1 1 1 18 3  12 o 22.56409 4.821623  3.780529       2.067982  -2.035670      4.135963  9.596727       4.135963  14.83257 6.667190  30.29560 6.967121  -15.46303      9.643247 
1 1 1 18 3  13 o 318.6874 2.040005  1016.768       9.192825  996.9288       18.38565  1036.608       18.38565  315.5746 2.913043  321.8001 2.856688  -6.225464      4.080010 
1 1 1 18 3  14 o 47.34408 4.050072  22.68318       2.681914  18.83802       5.363828  26.52833       5.363828  43.28322 6.196197  51.40494 5.217229  -8.121719      8.100144 
1 1 1 18 3  15 o 247.6368 1.826858  613.8674       6.397818  616.6140       12.79564  611.1209       12.79564  248.1914 2.577776  247.0823 2.589347  1.109085       3.653717 
1 1 1 18 3  16 o 77.89638 2.463947  60.79543       2.714226  60.16534       5.428452  61.42552       5.428452  77.49194 3.502592  78.30082 3.466408  -0.8088837     4.927894 
1 1 1 18 3  17 o 62.36713 3.613874  39.08162       3.182753  41.52119       6.365506  36.64205       6.365506  64.32294 4.948083  60.41131 5.268472  3.911633       7.227747 
1 1 1 18 3  18 o 169.7096 2.174293  288.4673       5.218422  288.1280       10.43684  288.8066       10.43684  169.6097 3.076725  169.8096 3.073102  -0.1999207     4.348585 
1 1 1 18 3  19 o 300.7447 1.968179  905.9375       8.368864  882.3173       16.73773  929.5577       16.73773  296.8177 2.819529  304.6717 2.746847  -7.853912      3.936358 
1 1 1 18 3  20 o 165.2139 1.756975  273.3613       4.103651  264.8955       8.207302  281.8271       8.207302  162.6518 2.522967  167.7760 2.445911  -5.124161      3.513950 
1 1 1 18 3  21 o 153.0721 1.927328  234.8129       4.168275  223.0512       8.336551  246.5745       8.336551  149.2303 2.793183  156.9140 2.656407  -7.683731      3.854656 
1 1 1 18 3  22 o 129.5431 2.003332  168.6859       3.651280  188.3479       7.302560  149.0239       7.302560  137.1321 2.662601  121.9541 2.993979  15.17795       4.006663 
1 1 1 18 3  23 o 20.17328 6.137574  -0.3877466     3.166597  -0.4846832     6.333194  -0.2908099     6.333194  20.09846 8.664417  20.24810 8.695237  -0.1496334     12.27515 
1 1 1 18 3  24 o 99.67105 2.624264  100.2971       3.667436  115.3223       7.334872  85.27193       7.334872  107.2084 3.420847  92.13367 3.980561  15.07478       5.248529 
1 1 1 18 3  25 o 132.0173 2.441598  175.0191       4.556022  181.6270       9.112044  168.4113       9.112044  134.5199 3.386876  129.5146 3.517767  5.005295       4.883197 
1 1 1 18 3  26 o 56.93630 7.972836  35.30109       6.252413  46.62653       12.50483  23.97566       12.50483  67.16668 9.308803  46.70592 12.94645  20.46076       15.94567 
1 1 1 18 3  27 o 137.3306 2.662904  190.2543       5.153798  208.4138       10.30760  172.0948       10.30760  143.9422 3.580463  130.7190 3.942653  13.22318       5.325808 
1 1 1 18 3  28 o 106.3431 3.507989  114.6760       5.266891  122.2371       10.53378  107.1150       10.53378  109.8981 4.792521  102.7881 5.124030  7.110062       7.015977 
1 1 1 18 3  29 o 160.4499 2.617720  259.9680       5.929292  277.7235       11.85858  242.2124       11.85858  165.9830 3.572229  154.9169 3.827402  11.06612       5.235439 
1 1 1 18 3  30 o 65.49046 9.621068  45.65716       12.60176  45.65716       12.60176  ?              ?         65.49046 9.621068  ?        ?         ?              ?        
1 1 1 18 3  31 o 90.02850 5.100325  84.80340       6.462442  75.61058       12.92488  93.99623       12.92488  84.92300 7.609768  95.13402 6.792989  -10.21102      10.20065 
1 1 1 18 3  32 o 49.19630 13.65004  29.33949       13.89425  29.33949       13.89425  ?              ?         49.19630 13.65004  ?        ?         ?              ?        
1 1 1 18 3  33 o 44.38282 15.41654  24.68653       16.77004  24.68653       16.77004  ?              ?         44.38282 15.41654  ?        ?         ?              ?        
1 1 1 18 3  34 o 95.79935 9.326083  101.3957       17.86865  101.3957       17.86865  ?              ?         95.79935 9.326083  ?        ?         ?              ?        
1 1 1 18 4  0  o 111.9001 3.022416  125.5330       6.753253  125.5330       6.753253  125.5330       6.753253  111.9001 3.022416  111.9001 3.022416  0.000000       0.000000 
1 1 1 18 4  1  o 47.55396 3.130808  23.15170       2.035670  16.38229       4.071339  29.92111       4.071339  40.43635 5.034257  54.67157 3.723452  -14.23522      6.261616 
1 1 1 18 4  2  o 239.4361 1.622282  573.5418       5.493076  568.0165       10.98615  579.0672       10.98615  238.2822 2.305282  240.5899 2.283170  -2.307663      3.244563 
1 1 1 18 4  3  o 108.6217 1.504737  118.0688       2.310323  122.3987       4.620646  113.7390       4.620646  110.6148 2.088621  106.6286 2.166701  3.986160       3.009474 
1 1 1 18 4  4  o 203.1880 1.501313  413.0308       4.313681  419.1864       8.627361  406.8754       8.627361  204.7027 2.107290  201.6733 2.138945  3.029449       3.002625 
1 1 1 18 4  5  o 277.3780 1.768496  770.2747       6.930970  732.2917       13.86194  808.2576       13.86194  270.5312 2.561985  284.2248 2.438552  -13.69357      3.536991 
1 1 1 18 4  6  o 139.6486 1.349817  195.0850       2.665757  196.2321       5.331515  193.9379       5.331515  140.0592 1.903307  139.2379 1.914535  0.8213959      2.699634 
1 1 1 18 4  7  o 346.9990 2.090665  1205.149       10.25913  1192.805       20.51826  1217.492       20.51826  345.2204 2.971762  348.7776 2.941453  -3.557159      4.181330 
1 1 1 18 4  8  o 165.2076 1.438362  273.0544       3.360470  275.4940       6.720941  270.6148       6.720941  165.9459 2.025040  164.4692 2.043221  1.476685       2.876724 
1 1 1 18 4  9  o 76.31003 2.081302  58.29123       2.245699  56.99874       4.491398  59.58372       4.491398  75.46317 2.975887  77.15690 2.910561  -1.693733      4.162604 
1 1 1 18 4  10 o 96.54500 1.769370  93.49539       2.407260  84.43182       4.814519  102.5590       4.814519  91.85104 2.620830  101.2390 2.377800  -9.387924      3.538740 
1 1 1 18 4  11 o 122.4565 1.632973  150.0741       2.827319  153.8061       5.654637  146.3420       5.654637  123.9803 2.280458  120.9326 2.337929  3.047668       3.265945 
1 1 1 18 4  12 o 213.9343 1.607383  457.9610       4.862988  461.8062       9.725976  454.1158       9.725976  214.8329 2.263614  213.0356 2.282712  1.797333       3.214766 
1 1 1 18 4  13 o 95.68951 1.999854  91.84747       2.698070  100.1032       5.396140  83.59171       5.396140  100.0033 2.697980  91.37569 2.952722  8.627655       3.999708 
1 1 1 18 4  14 o 370.1319 2.324230  1372.203       12.16555  1357.469       24.33110  1386.937       24.33110  368.1414 3.304586  372.1223 3.269234  -3.980835      4.648459 
1 1 1 18 4  15 o 91.30188 2.204503  83.54322       2.843475  87.95386       5.686950  79.13261       5.686950  93.71728 3.034099  88.88647 3.198996  4.830803       4.409006 
1 1 1 18 4  16 o 234.0790 1.754400  548.9360       5.800042  516.3815       11.60008  581.4906       11.60008  227.1253 2.553676  241.0328 2.406329  -13.90752      3.508801 
1 1 1 18 4  17 o 198.4047 2.095908  394.1444       5.880823  395.1783       11.76165  393.1104       11.76165  198.6653 2.960166  198.1441 2.967952  0.5211487      4.191816 
1 1 1 18 4  18 o 91.12845 3.050007  83.60785       3.909778  73.70415       7.819556  93.51155       7.819556  85.69453 4.562459  96.56236 4.048967  -10.86784      6.100014 
1 1 1 18 4  19 o 91.73735 2.293227  84.67416       2.956567  95.54722       5.913135  73.80109       5.913135  97.66354 3.027299  85.81115 3.445435  11.85239       4.586454 
1 1 1 18 4  20 o 89.74918 2.240315  80.71590       2.843475  80.26354       5.686950  81.16827       5.686950  89.49715 3.177168  90.00119 3.159375  -0.5040359     4.480630 
1 1 1 18 4  21 o 111.6876 2.245191  125.5653       3.522031  142.4323       7.044063  108.6983       7.044063  119.2385 2.953769  104.1366 3.382126  15.10193       4.490382 
1 1 1 18 4  22 o 112.5497 2.031493  126.9708       3.231221  132.4801       6.462442  121.4616       6.462442  114.9972 2.809826  110.1023 2.934746  4.894936       4.062986 
1 1 1 18 4  23 o 240.9032 1.783276  581.3775       6.074697  571.0538       12.14939  591.7012       12.14939  238.7605 2.544264  243.0459 2.499403  -4.285431      3.566552 
1 1 1 18 4  24 o 150.8371 2.173695  228.1566       4.636803  229.1582       9.273605  227.1548       9.273605  151.1692 3.067294  150.5051 3.080828  0.6640778      4.347390 
1 1 1 18 4  25 o 54.79650 5.556192  32.36068       3.925934  45.17247       7.851868  19.54889       7.851868  66.82082 5.875316  42.77219 9.432165  24.04863       11.11238 
1 1 1 18 4  26 o 139.6249 2.446970  195.8928       4.830676  191.0944       9.661352  200.6911       9.661352  137.9066 3.502860  141.3432 3.417692  -3.436615      4.893939 
1 1 1 18 4  27 o 62.49841 5.357532  40.13177       4.733739  38.96853       9.467479  41.29501       9.467479  61.56780 7.688661  63.42903 7.463048  -1.861233      10.71506 
1 1 1 18 4  28 f 101.7090 3.468142  105.3701       4.943769  121.3970       9.887537  89.34327       9.887537  109.5878 4.511242  93.83020 5.268847  15.75756       6.936285 
1 1 1 18 4  29 o 62.38690 6.391473  40.92342       5.638482  41.58582       11.27696  40.26102       11.27696  62.91778 8.961666  61.85602 9.115495  1.061760       12.78295 
1 1 1 18 4  30 o 36.67892 13.05245  14.02350       12.08477  14.02350       12.08477  ?              ?         36.67892 13.05245  ?        ?         ?              ?        
1 1 1 18 4  31 o 45.20687 14.31045  24.52497       14.47587  24.52497       14.47587  ?              ?         45.20687 14.31045  ?        ?         ?              ?        
1 1 1 18 4  32 o 89.88787 8.789102  86.66136       15.80067  86.66136       15.80067  ?              ?         89.88787 8.789102  ?        ?         ?              ?        
1 1 1 18 4  33 o 27.17751 12.73962  -10.37222      17.48091  -10.37222      17.48091  ?              ?         27.17751 12.73962  ?        ?         ?              ?        
1 1 1 18 4  34 o 27.08999 12.96478  -15.54217      19.83970  -15.54217      19.83970  ?              ?         27.08999 12.96478  ?        ?         ?              ?        
1 1 1 18 5  0  o 242.4424 3.313343  588.3731       16.05917  588.3731       16.05917  588.3731       16.05917  242.4424 3.313343  242.4424 3.313343  0.000000       0.000000 
1 1 1 18 5  1  o 44.75280 3.344377  20.06588       2.116450  20.38901       4.232900  19.74276       4.232900  45.11380 4.691358  44.39179 4.767661  0.7220116      6.688754 
1 1 1 18 5  2  o 90.85649 1.580262  82.88083       2.019513  92.80067       4.039027  72.96098       4.039027  96.31557 2.096767  85.39742 2.364841  10.91815       3.160523 
1 1 1 18 5  3  o 378.5833 2.206509  1434.727       11.81011  1474.923       23.62023  1394.530       23.62023  383.8921 3.076415  373.2745 3.163922  10.61758       4.413018 
1 1 1 18 5  4  o 208.1455 1.515408  433.5330       4.459085  447.3626       8.918171  419.7034       8.918171  211.4676 2.108638  204.8234 2.177039  6.644211       3.030817 
1 1 1 18 5  5  o 261.0615 1.708220  682.3209       6.300881  716.1033       12.60176  648.5385       12.60176  267.5317 2.355191  254.5913 2.474901  12.94041       3.416440 
1 1 1 18 5  6  o 245.6906 1.613480  603.9476       5.606169  602.5259       11.21234  605.3693       11.21234  245.4013 2.284490  245.9800 2.279116  -0.5786591     3.226959 
1 1 1 18 5  7  o 193.0413 1.505607  373.2222       4.103651  397.7633       8.207302  348.6811       8.207302  199.3977 2.058023  186.6848 2.198171  12.71288       3.011214 
1 1 1 18 5  8  o 124.7736 1.595311  156.5042       2.795006  177.9757       5.590013  135.0327       5.590013  133.3778 2.095556  116.1694 2.405974  17.20834       3.190622 
1 1 1 18 5  9  o 82.20604 2.044579  67.67793       2.374948  64.46287       4.749896  70.89300       4.749896  80.25055 2.959416  84.16154 2.821892  -3.910988      4.089159 
1 1 1 18 5  10 o 160.9441 1.518197  259.8871       3.441251  287.1263       6.882501  232.6479       6.882501  169.4064 2.031358  152.4818 2.256827  16.92462       3.036393 
1 1 1 18 5  11 o 320.7744 2.010228  1030.469       9.112044  983.1637       18.22409  1077.774       18.22409  313.4009 2.907473  328.1480 2.776809  -14.74713      4.020456 
1 1 1 18 5  12 o 82.06921 2.185621  67.43559       2.536509  68.40495       5.073017  66.46622       5.073017  82.65979 3.068613  81.47864 3.113097  1.181152       4.371242 
1 1 1 18 5  13 o 40.89741 4.753668  17.41628       2.617289  12.82795       5.234579  22.00462       5.234579  34.98889 7.689038  46.80593 5.591791  -11.81704      9.507336 
1 1 1 18 5  14 f 163.5613 1.762055  268.6761       4.055182  299.7927       8.110365  237.5594       8.110365  173.0735 2.343041  154.0490 2.632397  19.02446       3.524111 
1 1 1 18 5  15 o 288.2607 1.903229  832.1526       7.754931  802.0538       15.50986  862.2515       15.50986  283.0400 2.739872  293.4815 2.642392  -10.44153      3.806459 
1 1 1 18 5  16 o 241.4100 1.798825  583.4778       6.139321  566.4655       12.27864  600.4902       12.27864  237.8864 2.580778  244.9335 2.506525  -7.047104      3.597650 
1 1 1 18 5  17 o 103.8061 2.249146  108.0521       3.295846  100.5556       6.591691  115.5485       6.591691  100.1953 3.289423  107.4168 3.068277  -7.221588      4.498291 
1 1 1 18 5  18 o 191.9904 1.934722  369.2155       5.250735  356.5330       10.50147  381.8981       10.50147  188.6874 2.782768  195.2933 2.688641  -6.605820      3.869443 
1 1 1 18 5  19 o 188.8500 1.676476  357.1469       4.475242  370.0395       8.950483  344.2543       8.950483  192.2635 2.327661  185.4366 2.413354  6.826889       3.352952 
1 1 1 18 5  20 o 30.84499 6.055056  9.887537       2.795006  7.173312       5.590013  12.60176       5.590013  27.11469 8.913499  34.57528 8.197825  -7.460596      12.11011 
1 1 1 18 5  21 o 149.6174 1.841093  224.2468       3.893622  232.4541       7.787243  216.0394       7.787243  152.3601 2.555539  146.8746 2.650984  5.485535       3.682186 
1 1 1 18 5  22 o 205.1911 1.749144  421.7875       5.073017  405.8737       10.14603  437.7013       10.14603  201.3133 2.519962  209.0689 2.426481  -7.755585      3.498288 
1 1 1 18 5  23 o 117.1488 2.458943  138.8294       4.022871  163.9522       8.045741  113.7067       8.045741  127.8714 3.146029  106.4262 3.779961  21.44515       4.917886 
1 1 1 18 5  24 o 54.56084 4.691205  30.77739       3.505875  22.10155       7.011751  39.45321       7.011751  46.61024 7.521685  62.51144 5.608374  -15.90120      9.382409 
1 1 1 18 5  25 o 128.8535 2.207883  166.6341       4.022871  169.5745       8.045741  163.6937       8.045741  129.9945 3.094648  127.7125 3.149943  2.281982       4.415766 
1 1 1 18 5  26 o 51.30074 5.821746  27.56232       4.087495  23.39404       8.174990  31.73059       8.174990  46.87535 9.042630  55.72614 7.334969  -8.850792      11.64349 
1 1 1 18 5  27 o 94.45032 3.604106  90.53883       4.798364  98.87537       9.596727  82.20227       9.596727  98.86351 4.853524  90.03712 5.329318  8.826385       7.208212 
1 1 1 18 5  28 o 85.31379 4.220034  74.23731       5.089174  76.80613       10.17835  71.66849       10.17835  86.81931 5.861799  83.80827 6.072401  3.011032       8.440067 
1 1 1 18 5  29 o 94.91757 4.375383  92.34831       5.864666  86.72598       11.72933  97.97063       11.72933  91.95588 6.377697  97.87926 5.991736  -5.923378      8.750767 
1 1 1 18 5  30 o 67.74068 8.800626  48.46832       11.92321  48.46832       11.92321  ?              ?         67.74068 8.800626  ?        ?         ?              ?        
1 1 1 18 5  31 o 110.7911 4.369837  127.4232       6.785565  108.4398       13.57113  146.4066       13.57113  102.2239 6.637942  119.3584 5.685035  -17.13444      8.739675 
1 1 1 18 5  32 o 33.73987 13.75659  9.208981       14.66974  9.208981       14.66974  ?              ?         33.73987 13.75659  ?        ?         ?              ?        
1 1 1 18 5  33 o 33.58062 14.36263  7.044063       17.15779  7.044063       17.15779  ?              ?         33.58062 14.36263  ?        ?         ?              ?        
1 1 1 18 5  34 o 38.62806 15.55136  17.54553       18.45027  17.54553       18.45027  ?              ?         38.62806 15.55136  ?        ?         ?              ?        
1 1 1 18 6  0  o 87.18800 3.177878  76.35376       5.525389  76.35376       5.525389  76.35376       5.525389  87.18800 3.177878  87.18800 3.177878  0.000000       0.000000 
1 1 1 18 6  1  o 293.8369 1.811950  863.9640       7.528745  849.6497       15.05749  878.2783       15.05749  291.4011 2.583637  296.2726 2.541155  -4.871521      3.623900 
1 1 1 18 6  2  o 216.6800 1.539616  469.7226       4.717583  475.7327       9.435166  463.7126       9.435166  218.0668 2.163366  215.2931 2.191237  2.773712       3.079232 
1 1 1 18 6  3  o 172.7628 1.402453  298.6618       3.425095  288.7096       6.850189  308.6140       6.850189  169.8825 2.016155  175.6431 1.950031  -5.760574      2.804907 
1 1 1 18 6  4  f 115.1820 1.592545  133.0455       2.584977  120.1691       5.169954  145.9220       5.169954  109.5924 2.358719  120.7716 2.140385  -11.17919      3.185091 
1 1 1 18 6  5  o 71.74916 2.197873  51.53798       2.229543  52.92741       4.459085  50.14856       4.459085  72.71741 3.066037  70.78091 3.149921  1.936508       4.395746 
1 1 1 18 6  6  o 119.1593 1.535075  142.1253       2.584977  135.8729       5.169954  148.3777       5.169954  116.5357 2.218184  121.7828 2.122612  -5.247108      3.070151 
1 1 1 18 6  7  o 502.4095 2.858286  2528.366       20.30823  2512.436       40.61646  2544.296       40.61646  500.8241 4.054962  503.9948 4.029451  -3.170715      5.716572 
1 1 1 18 6  8  o 230.1180 1.599238  529.9850       5.202266  512.0840       10.40453  547.8859       10.40453  226.2285 2.299563  234.0076 2.223119  -7.779022      3.198476 
1 1 1 18 6  9  o 220.2453 1.598184  485.4910       4.976081  470.2397       9.952163  500.7423       9.952163  216.7829 2.295421  223.7076 2.224368  -6.924698      3.196368 
1 1 1 18 6  10 o 251.3712 1.864369  632.6247       6.624004  656.9719       13.24801  608.2774       13.24801  256.2141 2.585340  246.5283 2.686914  9.685806       3.728739 
1 1 1 18 6  11 f 52.83066 3.131499  28.07932       2.326479  31.50441       4.652959  24.65422       4.652959  56.07224 4.149075  49.58908 4.691515  6.483158       6.262998 
1 1 1 18 6  12 o 185.6483 1.496546  345.0460       3.925934  329.0030       7.851868  361.0890       7.851868  181.3275 2.165107  189.9691 2.066617  -8.641617      2.993092 
1 1 1 18 6  13 o 140.7670 1.681954  198.4778       3.344314  209.7063       6.688628  187.2493       6.688628  144.7554 2.310322  136.7787 2.445055  7.976654       3.363909 
1 1 1 18 6  14 o 191.7278 1.671550  368.3754       4.523710  394.5321       9.047421  342.2186       9.047421  198.5492 2.278383  184.9065 2.446485  13.64267       3.343100 
1 1 1 18 6  15 o 156.7093 1.730031  246.0252       3.828998  231.3878       7.657995  260.6627       7.657995  152.0390 2.518430  161.3795 2.372666  -9.340500      3.460063 
1 1 1 18 6  16 o 39.07998 5.758640  16.36613       3.295846  27.10995       6.591691  5.622325       6.591691  51.91654 6.348354  26.24343 9.609689  25.67311       11.51728 
1 1 1 18 6  17 o 270.8155 2.050265  734.4728       7.851869  725.2800       15.70374  743.6656       15.70374  269.1183 2.917627  272.5127 2.881284  -3.394470      4.100531 
1 1 1 18 6  18 o 173.9790 1.660394  303.6864       4.071339  332.5896       8.142678  274.7831       8.142678  182.2855 2.233496  165.6724 2.457463  16.61307       3.320787 
1 1 1 18 6  19 o 115.0675 1.937177  132.6578       3.150441  127.3101       6.300881  138.0055       6.300881  112.7438 2.794337  117.3912 2.683711  -4.647423      3.874354 
1 1 1 18 6  20 o 129.8213 2.042012  168.8475       3.748217  172.9027       7.496434  164.7923       7.496434  131.3831 2.852892  128.2594 2.922372  3.123672       4.084023 
1 1 1 18 6  21 o 164.6925 1.707659  271.7134       3.974402  283.7012       7.948804  259.7256       7.948804  168.3319 2.361051  161.0530 2.467760  7.278915       3.415319 
1 1 1 18 6  22 o 57.84260 4.267686  34.07323       3.441251  27.53000       6.882501  40.61646       6.882501  52.18654 6.594135  63.49866 5.419407  -11.31212      8.535373 
1 1 1 18 6  23 o 74.40404 3.534483  55.93245       3.699748  49.40537       7.399497  62.45951       7.399497  70.01781 5.284011  78.79028 4.695692  -8.772469      7.068967 
1 1 1 18 6  24 o 107.6398 2.516472  116.3563       3.828998  112.3496       7.657995  120.3630       7.657995  105.7786 3.619822  109.5009 3.496771  -3.722328      5.032944 
1 1 1 18 6  25 o 45.95768 6.217877  22.40852       3.925934  17.06085       7.851868  27.75619       7.851868  39.79535 9.894926  52.12000 7.532490  -12.32465      12.43575 
1 1 1 18 6  26 f 180.5653 2.060977  327.7266       5.250735  353.3018       10.50147  302.1515       10.50147  187.6473 2.798194  173.4834 3.026650  14.16391       4.121953 
1 1 1 18 6  27 o 45.79177 6.842136  23.24864       4.636803  38.22535       9.273605  8.271927       9.273605  60.92722 7.610396  30.65633 11.37283  30.27089       13.68427 
1 1 1 18 6  28 o 65.87695 5.839385  46.75578       5.056861  61.78095       10.11372  31.73059       10.11372  77.62582 6.514407  54.12807 9.693100  23.49775       11.67877 
1 1 1 18 6  29 o 29.08102 11.62644  5.751574       10.21066  5.751574       10.21066  ?              ?         29.08102 11.62644  ?        ?         ?              ?        
1 1 1 18 6  30 o 51.40086 12.15202  30.40579       12.31095  30.40579       12.31095  ?              ?         51.40086 12.15202  ?        ?         ?              ?        
1 1 1 18 6  31 o 26.31001 11.83451  -2.972723      13.05413  -2.972723      13.05413  ?              ?         26.31001 11.83451  ?        ?         ?              ?        
1 1 1 18 6  32 f 76.65211 9.611197  64.17206       14.73437  64.17206       14.73437  ?              ?         76.65211 9.611197  ?        ?         ?              ?        
1 1 1 18 6  33 o 42.51879 15.14990  23.03861       16.28536  23.03861       16.28536  ?              ?         42.51879 15.14990  ?        ?         ?              ?        
1 1 1 18 6  34 o 49.55049 16.19359  34.96181       18.45027  34.96181       18.45027  ?              ?         49.55049 16.19359  ?        ?         ?              ?        
1 1 1 18 7  0  o 165.9791 2.746619  275.8170       9.112044  275.8170       9.112044  275.8170       9.112044  165.9791 2.746619  165.9791 2.746619  0.000000       0.000000 
1 1 1 18 7  1  f 167.1696 1.462892  279.6299       3.457407  271.6165       6.914814  287.6433       6.914814  164.7728 2.098288  169.5664 2.038970  -4.793594      2.925784 
1 1 1 18 7  2  o 363.5052 2.162221  1322.571       11.11540  1325.092       22.23080  1320.051       22.23080  363.8518 3.054925  363.1585 3.060758  0.6933594      4.324443 
1 1 1 18 7  3  o 99.47797 1.623483  99.18233       2.278011  107.4381       4.556022  90.92657       4.556022  103.6275 2.198269  95.32841 2.389646  8.299095       3.246967 
1 1 1 18 7  4  f 131.4401 1.565486  173.5650       2.891943  195.8120       5.783886  151.3181       5.783886  139.9029 2.067107  122.9773 2.351606  16.92555       3.130972 
1 1 1 18 7  5  o 277.6065 1.773672  771.1471       6.963282  774.9761       13.92656  767.3181       13.92656  278.2961 2.502112  276.9168 2.514575  1.379303       3.547344 
1 1 1 18 7  6  o 259.2334 1.663375  672.9342       6.090852  635.0320       12.18170  710.8364       12.18170  251.9230 2.417744  266.5438 2.285122  -14.62086      3.326751 
1 1 1 18 7  7  o 139.0001 1.431811  193.4532       2.811163  204.4717       5.622325  182.4347       5.622325  142.9635 1.966349  135.0366 2.081779  7.926956       2.863622 
1 1 1 18 7  8  o 155.3999 1.409586  242.2285       3.085816  217.6551       6.171633  266.8020       6.171633  147.4934 2.092173  163.3064 1.889587  -15.81303      2.819171 
1 1 1 18 7  9  o 280.6301 1.804362  788.4181       7.157156  758.6584       14.31431  818.1776       14.31431  275.3279 2.599503  285.9324 2.503093  -10.60452      3.608724 
1 1 1 18 7  10 o 57.95338 2.978507  33.66933       2.439572  35.05875       4.879144  32.27990       4.879144  59.15212 4.124235  56.75463 4.298455  2.397488       5.957015 
1 1 1 18 7  11 o 69.20383 2.674564  47.98363       2.617289  47.17583       5.234579  48.79144       5.234579  68.62019 3.814168  69.78747 3.750372  -1.167282      5.349128 
1 1 1 18 7  12 o 245.0665 1.702151  601.2333       5.896979  620.4915       11.79396  581.9753       11.79396  248.9957 2.368306  241.1373 2.445486  7.858322       3.404302 
1 1 1 18 7  13 o 138.0659 1.706653  190.9490       3.328158  179.9467       6.656316  201.9513       6.656316  134.0814 2.482191  142.0503 2.342943  -7.968903      3.413306 
1 1 1 18 7  14 o 236.1992 1.742733  558.7590       5.816198  585.8851       11.63240  531.6329       11.63240  241.9414 2.403970  230.4570 2.523767  11.48441       3.485466 
1 1 1 18 7  15 o 214.0592 1.717539  459.3989       5.186110  421.5128       10.37222  497.2850       10.37222  205.2097 2.527224  222.9086 2.326563  -17.69888      3.435077 
1 1 1 18 7  16 o 100.2053 2.737440  100.6687       3.877466  97.13052       7.754931  104.2069       7.754931  98.43980 3.938921  101.9707 3.802528  -3.530937      5.474880 
1 1 1 18 7  17 o 224.8414 1.789007  506.2193       5.686950  492.2766       11.37390  520.1620       11.37390  221.7409 2.564683  227.9420 2.494911  -6.201126      3.578013 
1 1 1 18 7  18 o 147.1905 1.999548  217.3320       4.152120  199.8833       8.304239  234.7805       8.304239  141.2633 2.939277  153.1177 2.711717  -11.85443      3.999095 
1 1 1 18 7  19 o 223.0092 1.644444  497.8989       5.186110  502.7134       10.37222  493.0844       10.37222  224.0887 2.314312  221.9298 2.336825  2.158905       3.288889 
1 1 1 18 7  20 o 169.0879 1.865240  286.3670       4.459085  278.7252       8.918171  294.0089       8.918171  166.8281 2.672862  171.3476 2.602363  -4.519455      3.730480 
1 1 1 18 7  21 o 88.73386 2.652911  79.00337       3.328158  81.16827       6.656316  76.83845       6.656316  89.95375 3.699855  87.51396 3.803002  2.439789       5.305822 
1 1 1 18 7  22 o 126.8345 2.104782  161.5611       3.764373  175.7461       7.528745  147.3760       7.528745  132.4264 2.842615  121.2425 3.104829  11.18391       4.209563 
1 1 1 18 7  23 o 154.8768 1.987383  240.6775       4.345993  256.3328       8.691985  225.0223       8.691985  159.9309 2.717419  149.8227 2.900757  10.10820       3.974765 
1 1 1 18 7  24 o 80.90092 3.679172  66.45007       4.168275  77.03231       8.336551  55.86781       8.336551  87.44118 4.766948  74.36068 5.605484  13.08050       7.358345 
1 1 1 18 7  25 o 251.0558 1.726427  633.2870       6.107008  695.8435       12.21402  570.7307       12.21402  263.5144 2.317523  238.5971 2.559549  24.91737       3.452855 
1 1 1 18 7  26 o 88.15491 3.604549  79.39111       4.426773  94.93327       8.853546  63.84894       8.853546  96.97018 4.565087  79.33965 5.579522  17.63052       7.209098 
1 1 1 18 7  27 o 31.58529 8.008063  9.015107       4.669115  13.11876       9.338230  4.911457       9.338230  35.30852 11.52057  27.86207 11.12621  7.446451       16.01613 
1 1 1 18 7  28 o 42.83708 11.21931  20.51826       9.725976  20.51826       9.725976  ?              ?         42.83708 11.21931  ?        ?         ?              ?        
1 1 1 18 7  29 o 86.98340 4.669063  78.00169       5.735418  82.65465       11.47084  73.34872       11.47084  89.65802 6.396994  84.30877 6.802873  5.349251       9.338126 
1 1 1 18 7  30 o 35.89562 12.81859  13.66807       11.66471  13.66807       11.66471  ?              ?         35.89562 12.81859  ?        ?         ?              ?        
1 1 1 18 7  31 o 48.68929 13.25237  28.40244       13.24801  28.40244       13.24801  ?              ?         48.68929 13.25237  ?        ?         ?              ?        
1 1 1 18 7  32 o 89.41849 8.799103  86.20898       15.73605  86.20898       15.73605  ?              ?         89.41849 8.799103  ?        ?         ?              ?        
1 1 1 18 7  33 o 35.95208 14.39974  13.37726       15.70374  13.37726       15.70374  ?              ?         35.95208 14.39974  ?        ?         ?              ?        
1 1 1 18 7  34 o 41.91261 15.71626  23.55560       17.80403  23.55560       17.80403  ?              ?         41.91261 15.71626  ?        ?         ?              ?        
1 1 1 18 8  0  o 169.7842 2.656327  288.5804       9.015107  288.5804       9.015107  288.5804       9.015107  169.7842 2.656327  169.7842 2.656327  0.000000       0.000000 
1 1 1 18 8  1  o 262.7373 1.682907  690.7543       6.252413  678.7504       12.50483  702.7583       12.50483  260.4529 2.400592  265.0217 2.359208  -4.568787      3.365814 
1 1 1 18 8  2  o 82.13954 2.061636  67.59715       2.391104  71.95930       4.782208  63.23500       4.782208  84.79488 2.819869  79.48421 3.008275  5.310661       4.123272 
1 1 1 18 8  3  o 126.5278 1.526372  160.8340       2.714226  140.1704       5.428452  181.4977       5.428452  118.3621 2.293155  134.6934 2.015114  -16.33133      3.052743 
1 1 1 18 8  4  o 265.0562 1.776659  703.2430       6.656316  729.2543       13.31263  677.2316       13.31263  269.9630 2.465640  260.1495 2.558650  9.813538       3.553319 
1 1 1 18 8  5  o 54.99822 2.765656  30.47042       2.132606  25.88208       4.265213  35.05875       4.265213  50.82687 4.195824  59.16957 3.604228  -8.342693      5.531311 
1 1 1 18 8  6  f 149.0279 1.414829  222.6473       2.972723  202.5653       5.945447  242.7294       5.945447  142.2903 2.089197  155.7656 1.908460  -13.47534      2.829658 
1 1 1 18 8  7  o 163.5864 1.572508  267.9005       3.635124  280.0500       7.270248  255.7512       7.270248  167.2999 2.172820  159.8730 2.273758  7.426895       3.145015 
1 1 1 18 8  8  o 76.42577 2.243547  58.50126       2.423416  56.15863       4.846832  60.84390       4.846832  74.89314 3.235832  77.95839 3.108602  -3.065247      4.487094 
1 1 1 18 8  9  o 68.24129 2.438056  46.98196       2.326479  55.06001       4.652959  38.90390       4.652959  74.16003 3.137107  62.32254 3.732966  11.83748       4.876113 
1 1 1 18 8  10 o 135.7325 1.506583  184.3412       2.891943  185.0197       5.783886  183.6626       5.783886  135.9825 2.126703  135.4826 2.134550  0.4999084      3.013165 
1 1 1 18 8  11 o 278.4152 1.790264  776.2202       7.044063  742.8578       14.08813  809.5825       14.08813  272.4237 2.585701  284.4067 2.476757  -11.98297      3.580527 
1 1 1 18 8  12 o 58.41669 3.072019  34.23479       2.536509  32.92615       5.073017  35.54344       5.073017  57.29660 4.426980  59.53679 4.260406  -2.240189      6.144038 
1 1 1 18 8  13 o 222.4087 1.815278  495.5401       5.703105  522.9086       11.40621  468.1717       11.40621  228.5615 2.495217  216.2560 2.637201  12.30548       3.630556 
1 1 1 18 8  14 o 22.98333 5.937689  4.039027       2.584977  1.841796       5.169954  6.236257       5.169954  20.36646 8.218547  25.60021 8.572054  -5.233759      11.87538 
1 1 1 18 8  15 o 115.9339 1.970946  134.5642       3.231221  136.4868       6.462442  132.6416       6.462442  116.7630 2.767333  115.1047 2.807202  1.658340       3.941892 
1 1 1 18 8  16 o 69.39057 2.964447  48.66219       2.875787  40.22871       5.751574  57.09568       5.751574  63.31375 4.542121  75.46740 3.810635  -12.15365      5.928895 
1 1 1 18 8  17 o 157.3705 1.786474  248.0124       3.974402  255.8481       7.948804  240.1767       7.948804  159.8600 2.486176  154.8809 2.566103  4.979141       3.572948 
1 1 1 18 8  18 o 74.26337 2.833564  55.36698       2.972723  52.41041       5.945447  58.32355       5.945447  72.27277 4.113200  76.25397 3.898451  -3.981201      5.667128 
1 1 1 18 8  19 o 180.2028 1.698090  325.8040       4.313681  355.7898       8.627361  295.8183       8.627361  188.5228 2.288148  171.8828 2.509664  16.63998       3.396180 
1 1 1 18 8  20 o 194.5073 1.857992  379.1677       5.105330  358.8271       10.21066  399.5082       10.21066  189.2785 2.697258  199.7360 2.556039  -10.45747      3.715984 
1 1 1 18 8  21 o 230.4466 1.656205  531.8591       5.396140  546.0441       10.79228  517.6740       10.79228  233.5243 2.310740  227.3688 2.373298  6.155472       3.312411 
1 1 1 18 8  22 o 32.59301 6.288534  11.18003       3.021192  13.66807       6.042384  8.691985       6.042384  35.90787 8.529020  29.27816 9.243292  6.629707       12.57707 
1 1 1 18 8  23 f 84.73911 3.299233  73.39719       3.861310  91.41125       7.722619  55.38313       7.722619  95.36823 4.048842  74.10999 5.210242  21.25825       6.598465 
1 1 1 18 8  24 o 101.7151 2.823476  104.1746       4.055182  110.8309       8.110365  97.51826       8.110365  104.9872 3.862550  98.44311 4.119316  6.544075       5.646951 
1 1 1 18 8  25 o 82.58163 3.392197  68.87349       3.958246  72.15318       7.916492  65.59380       7.916492  84.56736 4.680584  80.59591 4.911225  3.971451       6.784393 
1 1 1 18 8  26 o 141.5541 2.430602  203.8093       4.782208  246.8330       9.564416  160.7856       9.564416  156.7511 3.050830  126.3572 3.784673  30.39383       4.861205 
1 1 1 18 8  27 o 106.7780 3.355226  115.7908       5.040706  129.1196       10.08141  102.4620       10.08141  113.0193 4.460040  100.5366 5.013802  12.48272       6.710452 
1 1 1 18 8  28 o 33.11581 11.48596  11.14771       9.305918  11.14771       9.305918  ?              ?         33.11581 11.48596  ?        ?         ?              ?        
1 1 1 18 8  29 o 23.19189 10.38566  -2.908099      9.952163  -2.908099      9.952163  ?              ?         23.19189 10.38566  ?        ?         ?              ?        
1 1 1 18 8  30 o 92.73523 4.765284  89.42405       6.236257  95.90264       12.47251  82.94546       12.47251  96.22829 6.480690  89.24217 6.988016  6.986122       9.530567 
1 1 1 18 8  31 o 42.06422 13.17768  21.06756       12.31095  21.06756       12.31095  ?              ?         42.06422 13.17768  ?        ?         ?              ?        
1 1 1 18 8  32 o 52.34874 12.49955  32.82921       12.92488  32.82921       12.92488  ?              ?         52.34874 12.49955  ?        ?         ?              ?        
1 1 1 18 8  33 o 79.24042 10.54097  71.34537       16.70542  71.34537       16.70542  ?              ?         79.24042 10.54097  ?        ?         ?              ?        
1 1 1 18 8  34 o 64.80952 14.43476  55.96475       18.22409  55.96475       18.22409  ?              ?         64.80952 14.43476  ?        ?         ?              ?        
1 1 1 18 9  0  o 16.43577 10.22748  2.067982       6.591691  2.067982       6.591691  2.067982       6.591691  16.43577 10.22748  16.43577 10.22748  0.000000       0.000000 
1 1 1 18 9  1  o 184.7318 1.416622  341.4754       3.699748  351.4276       7.399497  331.5233       7.399497  187.4255 1.973984  182.0381 2.032403  5.387344       2.833245 
1 1 1 18 9  2  o 96.83310 1.628471  93.83466       2.229543  91.47588       4.459085  96.19346       4.459085  95.61514 2.331789  98.05107 2.273859  -2.435936      3.256942 
1 1 1 18 9  3  o 224.0064 1.611598  502.0834       5.105330  498.4482       10.21066  505.7184       10.21066  223.1951 2.287385  224.8178 2.270874  -1.622787      3.223197 
1 1 1 18 9  4  o 261.6382 1.703190  685.0836       6.300881  670.1230       12.60176  700.0441       12.60176  258.7791 2.434849  264.4972 2.382211  -5.718048      3.406379 
1 1 1 18 9  5  o 337.6725 2.078024  1141.671       9.919850  1106.370       19.83970  1176.972       19.83970  332.4454 2.983904  342.8996 2.892931  -10.45422      4.156048 
1 1 1 18 9  6  o 279.5064 1.790469  781.9071       7.076375  766.5750       14.15275  797.2393       14.15275  276.7637 2.556829  282.2491 2.507138  -5.485443      3.580938 
1 1 1 18 9  7  o 253.8723 1.750476  644.9680       6.284725  644.4025       12.56945  645.5334       12.56945  253.7610 2.476632  253.9837 2.474460  -0.2227478     3.500951 
1 1 1 18 9  8  o 263.8433 1.775613  696.7483       6.624004  713.0013       13.24801  680.4952       13.24801  266.9233 2.481613  260.7632 2.540237  6.160126       3.551226 
1 1 1 18 9  9  o 72.18089 2.215786  52.16807       2.261855  52.21654       4.523710  52.11961       4.523710  72.21445 3.132136  72.14732 3.135051  0.6713867E-01  4.431571 
1 1 1 18 9  10 o 46.79617 3.792135  22.02077       2.504197  20.35670       5.008393  23.68485       5.008393  45.01816 5.562636  48.57418 5.155407  -3.556015      7.584270 
1 1 1 18 9  11 o 44.01926 4.201013  19.54889       2.601133  21.87537       5.202266  17.22241       5.202266  46.66183 5.574435  41.37669 6.286470  5.285141       8.402026 
1 1 1 18 9  12 o 152.1829 1.607237  231.8563       3.457407  240.1767       6.914814  223.5359       6.914814  154.9166 2.231786  149.4492 2.313433  5.467377       3.214473 
1 1 1 18 9  13 o 157.9604 1.735829  249.7572       3.877466  246.8330       7.754931  252.6815       7.754931  157.0348 2.469176  158.8861 2.440407  -1.851257      3.471659 
1 1 1 18 9  14 o 158.9630 1.697078  253.0046       3.812841  263.1830       7.625682  242.8263       7.625682  162.1645 2.351218  155.7616 2.447871  6.402954       3.394156 
1 1 1 18 9  15 o 138.3448 2.111427  192.0153       4.119807  175.7461       8.239614  208.2845       8.239614  132.4649 3.110113  144.2248 2.856519  -11.75989      4.222855 
1 1 1 18 9  16 o 69.88477 2.748682  49.38922       2.681914  58.42048       5.363828  40.35795       5.363828  76.34631 3.512827  63.42323 4.228599  12.92307       5.497363 
1 1 1 18 9  17 o 23.13853 5.771753  3.457406       2.649601  -1.583298      5.299203  8.498112       5.299203  17.50868 7.729521  28.76838 8.573624  -11.25971      11.54351 
1 1 1 18 9  18 o 218.3833 1.716966  477.7037       5.299203  497.6727       10.59841  457.7348       10.59841  222.9553 2.376801  213.8113 2.478448  9.143997       3.433932 
1 1 1 18 9  19 o 89.63861 2.126731  80.78053       2.681914  71.28075       5.363828  90.28033       5.363828  84.33968 3.179896  94.93755 2.824924  -10.59787      4.253462 
1 1 1 18 9  20 o 114.0355 1.844176  130.2829       2.972723  134.8712       5.945447  125.6945       5.945447  116.0473 2.561649  112.0237 2.653656  4.023605       3.688352 
1 1 1 18 9  21 o 108.4348 1.970178  117.8265       3.021192  118.7797       6.042384  116.8733       6.042384  108.8743 2.774936  107.9952 2.797524  0.8790665      3.940357 
1 1 1 18 9  22 o 173.0982 1.831041  301.2468       4.459085  336.5317       8.918171  265.9618       8.918171  183.2904 2.432799  162.9060 2.737214  20.38435       3.662083 
1 1 1 18 9  23 o 77.72571 2.777951  60.71465       3.053504  60.35922       6.107008  61.07008       6.107008  77.49706 3.940155  77.95435 3.917041  -0.4572906     5.555901 
1 1 1 18 9  24 o 228.1055 1.548381  521.4706       4.992237  541.1650       9.984474  501.7764       9.984474  232.4224 2.147916  223.7885 2.230783  8.633865       3.096762 
1 1 1 18 9  25 o 18.92018 6.261444  -7.964961      4.200588  -5.783886      8.401175  -10.14603      8.401175  19.90318 9.150893  17.93718 8.548911  1.966003       12.52289 
1 1 1 18 9  26 o 96.04931 3.259548  93.28536       4.426773  91.24969       8.853546  95.32103       8.853546  94.98961 4.660271  97.10901 4.558561  -2.119400      6.519095 
1 1 1 18 9  27 o 69.01398 4.800458  48.96916       4.685271  48.95301       9.370542  48.98532       9.370542  69.00228 6.790024  69.02569 6.787721  -0.2340698E-01 9.600916 
1 1 1 18 9  28 f 106.4263 3.705819  115.3708       5.573857  120.1691       11.14771  110.5724       11.14771  108.6806 5.128658  104.1720 5.350629  4.508621       7.411637 
1 1 1 18 9  29 o 23.83232 10.13760  1.260176       8.465800  1.260176       8.465800  ?              ?         23.83232 10.13760  ?        ?         ?              ?        
1 1 1 18 9  30 o 66.26205 6.778235  45.65716       8.982796  45.65716       8.982796  ?              ?         66.26205 6.778235  ?        ?         ?              ?        
1 1 1 18 9  31 o 53.76946 8.954004  31.21360       9.629039  31.21360       9.629039  ?              ?         53.76946 8.954004  ?        ?         ?              ?        
1 1 1 18 9  32 o 56.61308 9.075008  35.05875       10.27528  35.05875       10.27528  ?              ?         56.61308 9.075008  ?        ?         ?              ?        
1 1 1 18 10 0  o 185.8266 3.009953  345.7730       11.18003  345.7730       11.18003  345.7730       11.18003  185.8266 3.009953  185.8266 3.009953  0.000000       0.000000 
1 1 1 18 10 1  o 119.3636 1.643940  143.5470       2.746538  119.9106       5.493076  167.1834       5.493076  109.4626 2.509110  129.2646 2.124741  -19.80201      3.287880 
1 1 1 18 10 2  o 131.0857 1.490362  171.9333       2.762694  169.6391       5.525389  174.2275       5.525389  130.2106 2.121713  131.9607 2.093573  -1.750137      2.980724 
1 1 1 18 10 3  o 177.0924 1.473237  314.1232       3.683592  293.3303       7.367185  334.9161       7.367185  171.2218 2.151357  182.9631 2.013299  -11.74127      2.946474 
1 1 1 18 10 4  o 186.3130 1.551656  347.3725       4.087495  338.9229       8.174990  355.8221       8.174990  184.0454 2.220917  188.5806 2.167506  -4.535187      3.103313 
1 1 1 18 10 5  o 255.4754 1.681391  653.1107       6.074697  648.4739       12.14939  657.7474       12.14939  254.5679 2.386277  256.3828 2.369385  -1.814957      3.362782 
1 1 1 18 10 6  f 88.15589 2.061746  77.82397       2.568821  74.67353       5.137642  80.97441       5.137642  86.36903 2.974238  89.94275 2.856062  -3.573715      4.123492 
1 1 1 18 10 7  o 395.0391 2.555322  1563.847       14.26584  1631.185       28.53168  1496.508       28.53168  403.5621 3.534981  386.5161 3.690880  17.04608       5.110644 
1 1 1 18 10 8  o 126.8762 1.652920  161.4318       2.956567  176.1339       5.913135  146.7298       5.913135  132.6700 2.228512  121.0823 2.441783  11.58771       3.305839 
1 1 1 18 10 9  o 176.8896 1.641360  313.2669       4.103651  325.5456       8.207302  300.9883       8.207302  180.3603 2.275251  173.4189 2.366323  6.941406       3.282720 
1 1 1 18 10 10 o 186.2097 1.533850  347.0009       4.039027  342.8326       8.078053  351.1691       8.078053  185.0905 2.182190  187.3290 2.156114  -2.238510      3.067700 
1 1 1 18 10 11 o 170.7233 1.599311  291.6985       3.861310  293.4595       7.722619  289.9375       7.722619  171.2390 2.254924  170.2075 2.268589  1.031494       3.198622 
1 1 1 18 10 12 o 42.89983 4.568893  19.09652       2.633445  14.31431       5.266891  23.87873       5.266891  37.04419 7.370533  48.75547 5.401333  -11.71129      9.137787 
1 1 1 18 10 13 o 166.3118 1.669476  276.8511       3.925934  282.7965       7.851868  270.9056       7.851868  168.0993 2.335485  164.5244 2.386232  3.574875       3.338951 
1 1 1 18 10 14 o 141.3785 1.928705  200.4973       3.845154  218.0105       7.690307  182.9841       7.690307  147.5723 2.605607  135.1848 2.844368  12.38748       3.857411 
1 1 1 18 10 15 o 86.20667 2.267205  75.64290       2.698070  56.80487       5.396140  94.48091       5.396140  75.28059 3.584018  97.13276 2.777714  -21.85217      4.534411 
1 1 1 18 10 16 o 174.0105 1.661026  303.1209       4.087495  300.7944       8.174990  305.4474       8.174990  173.3420 2.358052  174.6790 2.340004  -1.336975      3.322052 
1 1 1 18 10 17 f 174.1486 1.699035  303.6378       4.184432  304.2518       8.368864  303.0239       8.368864  174.3248 2.400365  173.9723 2.405229  0.3525391      3.398069 
1 1 1 18 10 18 o 91.16293 2.608027  83.89867       3.328158  70.18213       6.656316  97.61520       6.656316  83.63985 3.979154  98.68603 3.372471  -15.04618      5.216054 
1 1 1 18 10 19 o 67.07712 3.381445  45.30173       3.198909  49.14688       6.397818  41.45657       6.397818  69.94334 4.573573  64.21089 4.981879  5.732445       6.762890 
1 1 1 18 10 20 o 161.5864 1.819686  261.7935       4.152120  278.2404       8.304239  245.3466       8.304239  166.6756 2.491138  156.4972 2.653159  10.17841       3.639372 
1 1 1 18 10 21 o 81.63123 2.603027  66.88628       3.005036  66.98322       6.010072  66.78934       6.010072  81.69060 3.678558  81.57185 3.683913  0.1187515      5.206055 
1 1 1 18 10 22 o 100.1253 2.591946  100.7172       3.667436  105.1762       7.334872  96.25808       7.334872  102.3521 3.583158  97.89857 3.746160  4.453499       5.183892 
1 1 1 18 10 23 o 124.2818 2.201838  155.2440       3.861310  167.1834       7.722619  143.3047       7.722619  129.0852 2.991288  119.4785 3.231804  9.606689       4.403676 
1 1 1 18 10 24 o 138.7967 2.066664  193.3563       4.055182  187.4431       8.110365  199.2694       8.110365  136.6665 2.967210  140.9268 2.877510  -4.260284      4.133327 
1 1 1 18 10 25 o 134.5320 4.430445  184.8259       8.401175  201.8867       16.80235  167.7650       16.80235  140.8728 5.963663  128.1911 6.553633  12.68163       8.860890 
1 1 1 18 10 26 o 92.05028 6.699435  88.89090       8.708141  83.52708       17.41628  94.25473       17.41628  89.13674 9.769420  94.96381 9.169959  -5.827065      13.39887 
1 1 1 18 10 27 o 79.47963 10.16368  67.27403       16.15611  67.27403       16.15611  ?              ?         79.47963 10.16368  ?        ?         ?              ?        
1 1 1 18 10 28 f 40.74439 15.43437  16.89929       17.28703  16.89929       17.28703  ?              ?         40.74439 15.43437  ?        ?         ?              ?        
1 1 1 18 10 29 o 27.19237 12.33397  -4.232900      14.47587  -4.232900      14.47587  ?              ?         27.19237 12.33397  ?        ?         ?              ?        
1 1 1 18 10 30 o 48.25234 16.17940  29.46874       18.41796  29.46874       18.41796  ?              ?         48.25234 16.17940  ?        ?         ?              ?        
1 1 1 18 10 31 o 112.3919 9.760485  138.4901       21.93999  138.4901       21.93999  ?              ?         112.3919 9.760485  ?        ?         ?              ?        
1 1 1 18 10 32 o 78.69851 14.60975  78.55099       22.13387  78.55099       22.13387  ?              ?         78.69851 14.60975  ?        ?         ?              ?        
1 1 1 18 11 0  o 150.1379 3.112866  225.8301       9.338230  225.8301       9.338230  225.8301       9.338230  150.1379 3.112866  150.1379 3.112866  0.000000       0.000000 
1 1 1 18 11 1  o 143.8270 1.469901  207.0082       2.988880  212.9698       5.977760  201.0466       5.977760  145.8995 2.048588  141.7545 2.108490  4.144974       2.939803 
1 1 1 18 11 2  o 96.96056 1.874431  94.12548       2.568821  97.77676       5.137642  90.47420       5.137642  98.84343 2.598879  95.07770 2.701812  3.765732       3.748861 
1 1 1 18 11 3  o 140.3201 1.498097  197.0076       2.972723  199.2048       5.945447  194.8103       5.945447  141.1030 2.106775  139.5372 2.130417  1.565857       2.996194 
1 1 1 18 11 4  o 155.6495 1.534592  242.4708       3.376626  234.5867       6.753253  250.3550       6.753253  153.1168 2.205262  158.1821 2.134645  -5.065338      3.069183 
1 1 1 18 11 5  o 45.15040 3.893817  20.63135       2.455728  24.33110       4.911457  16.93160       4.911457  49.24753 4.986500  41.05326 5.981811  8.194271       7.787634 
1 1 1 18 11 6  o 263.0759 1.933383  693.0324       7.189467  718.3005       14.37893  667.7643       14.37893  267.8783 2.683856  258.2734 2.783665  9.604889       3.866765 
1 1 1 18 11 7  o 217.3067 1.645678  472.6307       5.056861  464.1973       10.11372  481.0643       10.11372  215.3662 2.348029  219.2472 2.306466  -3.880920      3.291356 
1 1 1 18 11 8  o 162.3772 1.519947  263.8777       3.489719  269.6454       6.979438  258.1100       6.979438  164.1532 2.125892  160.6011 2.172911  3.552063       3.039894 
1 1 1 18 11 9  o 183.0273 1.548869  335.3685       4.006714  348.6811       8.013429  322.0558       8.013429  186.6641 2.146484  179.3905 2.233515  7.273575       3.097738 
1 1 1 18 11 10 o 60.83615 2.955916  37.17520       2.536509  40.26102       5.073017  34.08938       5.073017  63.37232 4.002550  58.29998 4.350789  5.072334       5.911833 
1 1 1 18 11 11 o 171.5326 1.592119  294.5096       3.861310  301.8930       7.722619  287.1263       7.722619  173.6847 2.223171  169.3804 2.279667  4.304337       3.184238 
1 1 1 18 11 12 f 160.8515 1.684723  259.0955       3.828998  271.6488       7.657995  246.5422       7.657995  164.7536 2.324075  156.9493 2.439639  7.804276       3.369446 
1 1 1 18 11 13 o 174.2358 1.634244  304.0418       4.022871  288.3865       8.045741  319.6971       8.045741  169.7433 2.369974  178.7284 2.250829  -8.985107      3.268487 
1 1 1 18 11 14 o 229.3336 2.128017  526.9637       6.898657  508.8528       13.79731  545.0748       13.79731  225.3849 3.060833  233.2822 2.957216  -7.897232      4.256034 
1 1 1 18 11 15 o 143.3776 1.817082  205.8611       3.683592  200.7881       7.367185  210.9341       7.367185  141.6085 2.601252  145.1467 2.537841  -3.538208      3.634164 
1 1 1 18 11 16 o 95.36334 2.313158  91.16891       3.118129  94.41630       6.236257  87.92153       6.236257  97.06597 3.212381  93.66071 3.329175  3.405266       4.626316 
1 1 1 18 11 17 o 176.4602 2.007879  311.9906       5.008393  301.0529       10.01679  322.9283       10.01679  173.3610 2.888996  179.5594 2.789268  -6.198395      4.015758 
1 1 1 18 11 18 o 160.9978 1.944273  259.6286       4.426773  261.0504       8.853546  258.2069       8.853546  161.4394 2.742065  160.5563 2.757147  0.8830719      3.888545 
1 1 1 18 11 19 o 307.7805 1.759505  948.7352       7.657995  961.9023       15.31599  935.5678       15.31599  309.9195 2.470962  305.6414 2.505549  4.278107       3.519010 
1 1 1 18 11 20 f 99.18219 2.029033  99.02079       2.827319  85.98280       5.654637  112.0588       5.654637  92.60944 3.052948  105.7549 2.673463  -13.14549      4.058066 
1 1 1 18 11 21 o 130.4465 1.996660  171.0609       3.667436  189.3819       7.334872  152.7398       7.334872  137.4689 2.667830  123.4241 2.971411  14.04486       3.993320 
1 1 1 18 11 22 o 140.2356 1.917808  197.3792       3.796685  183.8242       7.593370  210.9341       7.593370  135.4027 2.803995  145.0685 2.617167  -9.665863      3.835616 
1 1 1 18 11 23 o 131.4974 3.750567  175.7623       6.914814  201.9836       13.82963  149.5409       13.82963  141.4677 4.887910  121.5271 5.689935  19.94060       7.501135 
1 1 1 18 11 24 o 108.1754 4.960827  120.0560       7.544902  134.6773       15.08980  105.4347       15.08980  114.9336 6.564576  101.4173 7.439461  13.51627       9.921655 
1 1 1 18 11 25 o 74.39208 7.039586  58.43664       7.351028  50.63324       14.70206  66.24004       14.70206  69.14730 10.63097  79.63686 9.230686  -10.48956      14.07917 
1 1 1 18 11 26 o 107.8264 5.880772  121.1870       8.966640  123.1095       17.93328  119.2644       17.93328  108.7179 8.247622  106.9348 8.385143  1.783028       11.76154 
1 1 1 18 11 27 o 35.07600 13.76098  10.30760       14.05581  10.30760       14.05581  ?              ?         35.07600 13.76098  ?        ?         ?              ?        
1 1 1 18 11 28 o 80.76968 10.34139  70.53757       16.70542  70.53757       16.70542  ?              ?         80.76968 10.34139  ?        ?         ?              ?        
1 1 1 18 11 29 o 49.51644 14.64914  30.01805       15.50986  30.01805       15.50986  ?              ?         49.51644 14.64914  ?        ?         ?              ?        
1 1 1 18 11 30 o 29.31007 13.61277  -8.401175      19.19345  -8.401175      19.19345  ?              ?         29.31007 13.61277  ?        ?         ?              ?        
1 1 1 18 11 31 o 50.18472 18.13013  35.57575       23.39404  35.57575       23.39404  ?              ?         50.18472 18.13013  ?        ?         ?              ?        
1 1 1 18 12 0  o 162.7503 2.920619  265.2833       9.499791  265.2833       9.499791  265.2833       9.499791  162.7503 2.920619  162.7503 2.920619  0.000000       0.000000 
1 1 1 18 12 1  o 111.5162 1.650640  124.5151       2.601133  130.2182       5.202266  118.8120       5.202266  114.0733 2.280230  108.9591 2.387256  5.114151       3.301279 
1 1 1 18 12 2  o 263.1656 1.753779  693.1454       6.527067  694.7772       13.05413  691.5137       13.05413  263.4756 2.477295  262.8556 2.483139  0.6200562      3.507559 
1 1 1 18 12 3  o 156.4281 1.578034  244.9266       3.489719  237.3655       6.979438  252.4877       6.979438  154.0113 2.265886  158.8448 2.196936  -4.833572      3.156068 
1 1 1 18 12 4  o 138.4083 1.552603  191.7730       3.037348  184.3735       6.074697  199.1725       6.074697  135.7353 2.237700  141.0814 2.152905  -5.346130      3.105206 
1 1 1 18 12 5  o 241.8835 1.720833  585.9658       5.880823  615.7416       11.76165  556.1901       11.76165  248.0385 2.370931  235.7286 2.494744  12.30995       3.441665 
1 1 1 18 12 6  o 80.09358 2.118215  64.38209       2.391104  58.25892       4.782208  70.50525       4.782208  76.27108 3.135007  83.91609 2.849399  -7.645012      4.236431 
1 1 1 18 12 7  o 42.13350 3.969074  17.86865       2.358792  19.35502       4.717583  16.38229       4.717583  43.89737 5.373424  40.36962 5.842987  3.527748       7.938148 
1 1 1 18 12 8  o 130.4316 1.749210  170.6893       3.215065  187.2816       6.430130  154.0970       6.430130  136.7921 2.350329  124.0710 2.591311  12.72110       3.498420 
1 1 1 18 12 9  o 77.96151 2.353457  61.03777       2.584977  54.93076       5.169954  67.14478       5.169954  74.04483 3.491097  81.87819 3.157101  -7.833359      4.706915 
1 1 1 18 12 10 o 170.2087 1.604706  290.0021       3.861310  299.0172       7.722619  280.9870       7.722619  172.8570 2.233817  167.5605 2.304427  5.296494       3.209412 
1 1 1 18 12 11 o 160.6864 1.756069  258.4331       3.990559  257.5284       7.981117  259.3378       7.981117  160.4048 2.487804  160.9679 2.479102  -0.5630493     3.512139 
1 1 1 18 12 12 o 134.8084 1.781407  182.0470       3.392782  191.4822       6.785565  172.6118       6.785565  138.3079 2.453066  131.3089 2.583817  6.998947       3.562814 
1 1 1 18 12 13 o 118.8518 2.038230  141.4952       3.425095  137.9732       6.850189  145.0172       6.850189  117.3701 2.918200  120.3335 2.846335  -2.963387      4.076459 
1 1 1 18 12 14 o 92.24674 3.112743  86.16051       4.006714  70.08519       8.013429  102.2358       8.013429  83.53352 4.796535  100.9600 3.968617  -17.42644      6.225485 
1 1 1 18 12 15 o 129.7728 2.059958  168.7021       3.780529  167.8297       7.561058  169.5745       7.561058  129.4366 2.920757  130.1089 2.905665  -0.6722717     4.119916 
1 1 1 18 12 16 o 227.9565 1.885339  520.5821       6.074697  500.9686       12.14939  540.1956       12.14939  223.6545 2.716107  232.2586 2.615489  -8.604065      3.770679 
1 1 1 18 12 17 o 110.4513 1.980406  122.3987       3.085816  112.5111       6.171633  132.2862       6.171633  105.9754 2.911825  114.9273 2.685016  -8.951942      3.960813 
1 1 1 18 12 18 o 235.5509 1.807988  556.4648       6.010072  514.8629       12.02014  598.0668       12.02014  226.7202 2.650877  244.3817 2.459297  -17.66156      3.615977 
1 1 1 18 12 19 o 201.3699 1.687443  406.5199       4.798364  380.9933       9.596727  432.0466       9.596727  195.0317 2.460300  207.7082 2.310147  -12.67650      3.374886 
1 1 1 18 12 20 o 94.34293 2.467225  89.53714       3.279690  98.35838       6.559380  80.71590       6.559380  99.01801 3.312215  89.66783 3.657599  9.350182       4.934450 
1 1 1 18 12 21 o 163.6098 3.023441  269.2415       6.995594  270.0009       13.99119  268.4822       13.99119  163.8419 4.269722  163.3778 4.281852  0.4641113      6.046882 
1 1 1 18 12 22 o 54.33012 9.750796  31.43978       10.21066  31.43978       10.21066  ?              ?         54.33012 9.750796  ?        ?         ?              ?        
1 1 1 18 12 23 o 142.5256 3.927340  206.0550       7.900336  191.2883       15.80067  220.8217       15.80067  137.3452 5.752173  147.7060 5.348691  -10.36073      7.854680 
1 1 1 18 12 24 o 36.03306 13.74796  11.18003       13.79731  11.18003       13.79731  ?              ?         36.03306 13.74796  ?        ?         ?              ?        
1 1 1 18 12 25 o 70.28132 11.28699  52.86278       15.86530  52.86278       15.86530  ?              ?         70.28132 11.28699  ?        ?         ?              ?        
1 1 1 18 12 26 o 72.34315 8.665049  54.80151       12.53714  54.80151       12.53714  ?              ?         72.34315 8.665049  ?        ?         ?              ?        
1 1 1 18 12 27 o 63.13005 13.59422  46.33571       16.67310  46.33571       16.67310  ?              ?         63.13005 13.59422  ?        ?         ?              ?        
1 1 1 18 12 28 f 23.62695 11.45552  -23.10323      16.93160  -23.10323      16.93160  ?              ?         23.62695 11.45552  ?        ?         ?              ?        
1 1 1 18 12 29 o 66.82264 14.82520  54.89845       19.29039  54.89845       19.29039  ?              ?         66.82264 14.82520  ?        ?         ?              ?        
1 1 1 18 12 30 o 59.15366 17.73003  48.20982       22.61855  48.20982       22.61855  ?              ?         59.15366 17.73003  ?        ?         ?              ?        
1 1 1 18 12 31 o 37.04781 15.17501  13.95888       17.93328  13.95888       17.93328  ?              ?         37.04781 15.17501  ?        ?         ?              ?        
1 1 1 18 13 0  o 18.42117 10.57992  4.459085       6.107008  4.459085       6.107008  4.459085       6.107008  18.42117 10.57992  18.42117 10.57992  0.000000       0.000000 
1 1 1 18 13 1  o 186.6755 1.578947  348.7457       4.168275  345.5791       8.336551  351.9123       8.336551  185.8274 2.243090  187.5237 2.222800  -1.696289      3.157894 
1 1 1 18 13 2  o 256.9112 1.778714  660.6716       6.462442  665.1469       12.92488  656.1965       12.92488  257.7822 2.506940  256.0402 2.523995  1.741943       3.557429 
1 1 1 18 13 3  o 194.0847 1.583439  376.9866       4.345993  372.9475       8.691985  381.0256       8.691985  193.0442 2.251294  195.1252 2.227284  -2.081055      3.166879 
1 1 1 18 13 4  o 192.1948 1.533740  369.6840       4.168275  363.0923       8.336551  376.2757       8.336551  190.4799 2.188302  193.9097 2.149597  -3.429703      3.067479 
1 1 1 18 13 5  o 111.2765 1.882201  124.1112       2.956567  115.4515       5.913135  132.7709       5.913135  107.3855 2.753229  115.1676 2.567188  -7.782112      3.764402 
1 1 1 18 13 6  o 298.2540 1.954230  890.8477       8.239614  862.0899       16.47923  919.6056       16.47923  293.4330 2.808005  303.0751 2.718671  -9.642059      3.908461 
1 1 1 18 13 7  f 104.9014 1.873259  110.1685       2.778851  108.6983       5.557701  111.6387       5.557701  104.2007 2.666826  105.6022 2.631433  -1.401512      3.746519 
1 1 1 18 13 8  o 89.36334 2.435090  80.13429       3.069660  73.57491       6.139321  86.69366       6.139321  85.69328 3.582149  93.03340 3.299525  -7.340126      4.870180 
1 1 1 18 13 9  o 159.2548 1.608266  253.9578       3.618968  266.2203       7.237936  241.6954       7.237936  163.1048 2.218799  155.4049 2.328735  7.699905       3.216532 
1 1 1 18 13 10 o 58.79482 3.078914  34.73563       2.552665  37.77298       5.105330  31.69828       5.105330  61.37782 4.158937  56.21181 4.541154  5.166012       6.157827 
1 1 1 18 13 11 o 238.3247 1.731095  568.7273       5.832355  550.8586       11.66471  586.5959       11.66471  234.5759 2.486340  242.0735 2.409332  -7.497589      3.462191 
1 1 1 18 13 12 o 48.21446 3.884558  23.65254       2.601133  28.75787       5.202266  18.54721       5.202266  53.50886 4.861127  42.92007 6.060413  10.58879       7.769116 
1 1 1 18 13 13 o 146.0090 2.387084  213.6968       4.927613  207.7675       9.855226  219.6261       9.855226  143.9786 3.422462  148.0395 3.328580  -4.060913      4.774169 
1 1 1 18 13 14 o 103.9482 2.111413  108.2944       3.101973  103.9161       6.203945  112.6727       6.203945  101.8422 3.045861  106.0542 2.924892  -4.212006      4.222826 
1 1 1 18 13 15 o 26.41706 5.151741  5.347671       2.601133  14.24969       5.202266  -3.554343      5.202266  36.92452 7.304323  15.90960 7.266953  21.01492       10.30348 
1 1 1 18 13 16 o 24.11830 5.970977  5.234579       2.520353  5.686950       5.040706  4.782208       5.040706  24.70521 8.464223  23.53139 8.424203  1.173817       11.94195 
1 1 1 18 13 17 o 146.5538 1.964847  215.7648       4.055182  193.0008       8.110365  238.5288       8.110365  138.7874 2.921867  154.3202 2.627772  -15.53282      3.929694 
1 1 1 18 13 18 o 319.8760 2.064685  1025.671       9.338230  1002.163       18.67646  1049.177       18.67646  316.2016 2.953252  323.5504 2.886174  -7.348816      4.129371 
1 1 1 18 13 19 o 154.0492 1.802267  237.7695       3.925934  233.5850       7.851868  241.9539       7.851868  152.6911 2.571162  155.4073 2.526222  -2.716293      3.604534 
1 1 1 18 13 20 o 128.0929 3.496319  165.3416       6.333194  167.5065       12.66639  163.1767       12.66639  128.9380 4.911814  127.2479 4.977053  1.690117       6.992637 
1 1 1 18 13 21 f 249.0355 2.674795  623.5934       9.419011  635.6458       18.83802  611.5410       18.83802  251.4554 3.745798  246.6157 3.819307  4.839645       5.349590 
1 1 1 18 13 22 o 70.66440 7.242705  52.05498       7.237936  51.89342       14.47587  52.21654       14.47587  70.55008 10.25929  70.77871 10.22615  -0.2286301     14.48541 
1 1 1 18 13 23 o 127.5304 5.143325  167.1511       9.241293  183.4688       18.48259  150.8334       18.48259  133.9280 6.900196  121.1329 7.629054  12.79510       10.28665 
1 1 1 18 13 24 o 53.85949 13.43766  32.92615       14.44356  32.92615       14.44356  ?              ?         53.85949 13.43766  ?        ?         ?              ?        
1 1 1 18 13 25 o 90.68416 8.533768  86.01512       15.47755  86.01512       15.47755  ?              ?         90.68416 8.533768  ?        ?         ?              ?        
1 1 1 18 13 26 o 73.88786 9.008674  57.61268       13.31263  57.61268       13.31263  ?              ?         73.88786 9.008674  ?        ?         ?              ?        
1 1 1 18 13 27 o 33.96722 14.52587  5.105330       17.54553  5.105330       17.54553  ?              ?         33.96722 14.52587  ?        ?         ?              ?        
1 1 1 18 13 28 o 71.43346 13.43069  60.13303       18.48259  60.13303       18.48259  ?              ?         71.43346 13.43069  ?        ?         ?              ?        
1 1 1 18 13 29 o 52.17881 16.39215  35.83424       19.03189  35.83424       19.03189  ?              ?         52.17881 16.39215  ?        ?         ?              ?        
1 1 1 18 13 30 o 85.89539 12.97824  87.50146       22.29543  87.50146       22.29543  ?              ?         85.89539 12.97824  ?        ?         ?              ?        
1 1 1 18 13 31 o 43.35329 16.69363  25.59127       20.48594  25.59127       20.48594  ?              ?         43.35329 16.69363  ?        ?         ?              ?        
1 1 1 18 14 0  o 271.8351 3.650692  740.1112       19.83970  740.1112       19.83970  740.1112       19.83970  271.8351 3.650692  271.8351 3.650692  0.000000       0.000000 
1 1 1 18 14 1  o 113.6745 1.839946  129.3943       2.956567  133.8695       5.913135  124.9190       5.913135  115.6429 2.556635  111.7060 2.646739  3.936897       3.679893 
1 1 1 18 14 2  o 72.09517 2.365277  52.36194       2.391104  44.52623       4.782208  60.19766       4.782208  66.66089 3.586967  77.52946 3.084123  -10.86857      4.730554 
1 1 1 18 14 3  o 129.7184 1.700803  168.4920       3.118129  175.4230       6.236257  161.5611       6.236257  132.3899 2.355262  127.0468 2.454315  5.343102       3.401605 
1 1 1 18 14 4  o 152.2954 1.560595  232.1471       3.360470  237.6563       6.720941  226.6379       6.720941  154.1041 2.180649  150.4867 2.233068  3.617462       3.121189 
1 1 1 18 14 5  o 151.1324 1.670596  228.6089       3.570500  226.4117       7.140999  230.8062       7.140999  150.4055 2.373915  151.8594 2.351188  -1.453842      3.341192 
1 1 1 18 14 6  o 101.3152 1.980860  103.0275       2.827319  92.63913       5.654637  113.4159       5.654637  96.18846 2.939353  106.4420 2.656206  -10.25352      3.961720 
1 1 1 18 14 7  f 180.1403 1.637140  324.8831       4.168275  337.7273       8.336551  312.0390       8.336551  183.7053 2.269001  176.5753 2.360622  7.130035       3.274279 
1 1 1 18 14 8  o 183.5651 1.599650  337.2588       4.152120  330.7801       8.304239  343.7374       8.304239  181.8004 2.283889  185.3298 2.240395  -3.529327      3.199300 
1 1 1 18 14 9  o 210.7376 1.707801  444.5838       5.089174  452.1448       10.17835  437.0227       10.17835  212.5316 2.394549  208.9437 2.435668  3.587906       3.415603 
1 1 1 18 14 10 o 56.26799 3.641210  34.41251       2.552665  16.15611       5.105330  52.66891       5.105330  40.04527 6.374449  72.49072 3.521368  -32.44545      7.282420 
1 1 1 18 14 11 o 187.1121 1.661836  350.6360       4.394461  365.6450       8.788922  335.6270       8.788922  191.1228 2.299286  183.1014 2.400015  8.021423       3.323671 
1 1 1 18 14 12 o 98.28297 2.186243  96.80740       3.037348  100.1679       6.074697  93.44691       6.074697  99.99255 3.037574  96.57339 3.145119  3.419167       4.372486 
1 1 1 18 14 13 o 123.0238 1.801936  151.5766       3.134285  147.7314       6.268569  155.4218       6.268569  121.4611 2.580485  124.5866 2.515748  -3.125542      3.603872 
1 1 1 18 14 14 o 174.7669 1.824643  305.9482       4.507554  316.9505       9.015107  294.9459       9.015107  177.9146 2.533549  171.6192 2.626485  6.295410       3.649287 
1 1 1 18 14 15 o 216.4892 1.795688  469.5934       5.493076  447.3626       10.98615  491.8242       10.98615  211.3548 2.598983  221.6236 2.478561  -10.26880      3.591376 
1 1 1 18 14 16 o 165.2033 1.811979  273.3613       4.232900  278.0789       8.465800  268.6438       8.465800  166.6311 2.540282  163.7755 2.584576  2.855621       3.623957 
1 1 1 18 14 17 o 117.0671 2.297503  137.6016       3.796685  127.9887       7.593370  147.2144       7.593370  112.9614 3.361046  121.1728 3.133281  -8.211418      4.595006 
1 1 1 18 14 18 o 214.7714 1.804395  462.3232       5.476921  442.9681       10.95384  481.6782       10.95384  210.2655 2.604764  219.2774 2.497713  -9.011902      3.608790 
1 1 1 18 14 19 o 64.45041 8.026961  48.20982       6.995594  82.04071       13.99119  14.37893       13.99119  89.72990 7.796280  39.17093 14.03376  50.55897       16.05392 
1 1 1 18 14 20 o 122.6694 4.523043  152.8852       7.835711  162.0457       15.67142  143.7247       15.67142  126.4033 6.198979  118.9356 6.588196  7.467636       9.046085 
1 1 1 18 14 21 o 63.94962 8.286528  42.00588       10.59841  42.00588       10.59841  ?              ?         63.94962 8.286528  ?        ?         ?              ?        
1 1 1 18 14 22 o 24.77288 11.52983  -10.69534      13.86194  -10.69534      13.86194  ?              ?         24.77288 11.52983  ?        ?         ?              ?        
1 1 1 18 14 23 o 65.77144 12.14926  47.75745       15.38061  47.75745       15.38061  ?              ?         65.77144 12.14926  ?        ?         ?              ?        
1 1 1 18 14 24 o 136.0166 5.245506  191.3206       10.08141  200.1741       20.16282  182.4671       20.16282  139.2712 7.238691  132.7620 7.593595  6.509155       10.49101 
1 1 1 18 14 25 o 52.15619 15.03433  32.21527       16.54385  32.21527       16.54385  ?              ?         52.15619 15.03433  ?        ?         ?              ?        
1 1 1 18 14 26 o 92.47743 7.389947  88.95552       13.66807  88.95552       13.66807  ?              ?         92.47743 7.389947  ?        ?         ?              ?        
1 1 1 18 14 27 o 30.57443 13.80527  -3.005036      17.93328  -3.005036      17.93328  ?              ?         30.57443 13.80527  ?        ?         ?              ?        
1 1 1 18 14 28 o 45.20768 16.04729  25.30046       18.25640  25.30046       18.25640  ?              ?         45.20768 16.04729  ?        ?         ?              ?        
1 1 1 18 14 29 o 34.93021 15.25509  5.783886       20.13051  5.783886       20.13051  ?              ?         34.93021 15.25509  ?        ?         ?              ?        
1 1 1 18 14 30 o 35.18138 15.62563  5.913135       22.10155  5.913135       22.10155  ?              ?         35.18138 15.62563  ?        ?         ?              ?        
1 1 1 18 15 0  o 204.7786 3.283942  419.9941       13.44188  419.9941       13.44188  419.9941       13.44188  204.7786 3.283942  204.7786 3.283942  0.000000       0.000000 
1 1 1 18 15 1  o 138.9377 1.557444  193.4532       3.053504  208.1876       6.107008  178.7189       6.107008  144.2402 2.116957  133.6352 2.284955  10.60501       3.114888 
1 1 1 18 15 2  o 93.24332 2.221260  87.16219       2.924255  92.92992       5.848510  81.39446       5.848510  96.33617 3.035470  90.15048 3.243749  6.185684       4.442520 
1 1 1 18 15 3  o 123.8962 1.764295  153.8223       3.085816  143.2400       6.171633  164.4045       6.171633  119.6256 2.579562  128.1668 2.407657  -8.541229      3.528591 
1 1 1 18 15 4  o 123.7555 1.822909  153.5476       3.182753  141.3013       6.365506  165.7940       6.365506  118.8077 2.678911  128.7033 2.472938  -9.895592      3.645818 
1 1 1 18 15 5  o 171.2643 1.540960  293.5403       3.732061  289.9375       7.464121  297.1431       7.464121  170.2125 2.192589  172.3162 2.165822  -2.103653      3.081919 
1 1 1 18 15 6  o 244.0301 1.662353  596.1603       5.735418  612.0903       11.47084  580.2304       11.47084  247.2940 2.319271  240.7661 2.382153  6.527863       3.324706 
1 1 1 18 15 7  o 98.81327 2.017521  97.97063       2.811163  106.5657       5.622325  89.37559       5.622325  103.1624 2.724988  94.46413 2.975905  8.698273       4.035042 
1 1 1 18 15 8  o 340.8378 1.987603  1163.401       9.580571  1160.622       19.16114  1166.180       19.16114  340.4301 2.814255  341.2455 2.807531  -0.8153076     3.975206 
1 1 1 18 15 9  o 216.9561 1.790794  471.3544       5.493076  458.7365       10.98615  483.9724       10.98615  214.0482 2.566280  219.8641 2.498396  -5.815872      3.581589 
1 1 1 18 15 10 o 131.8058 1.946667  174.2921       3.618968  188.9295       7.237936  159.6546       7.237936  137.3584 2.634689  126.2531 2.866438  11.10530       3.893334 
1 1 1 18 15 11 o 58.23048 3.356089  34.07323       2.762694  32.99077       5.525389  35.15569       5.525389  57.30103 4.821370  59.15995 4.669873  -1.858921      6.712177 
1 1 1 18 15 12 o 179.4623 1.943655  322.7990       4.927613  305.4797       9.855226  340.1183       9.855226  174.6370 2.821632  184.2877 2.673870  -9.650681      3.887311 
1 1 1 18 15 13 o 137.8347 2.035198  190.5936       3.958246  175.8754       7.916492  205.3118       7.916492  132.4957 2.987453  143.1738 2.764644  -10.67816      4.070397 
1 1 1 18 15 14 o 35.85126 5.132599  13.91041       2.633445  5.299203       5.266891  22.52161       5.266891  24.40792 8.623790  47.29461 5.568172  -22.88669      10.26520 
1 1 1 18 15 15 o 48.49243 3.863620  23.68485       2.649601  23.58792       5.299203  23.78179       5.299203  48.39248 5.475234  48.59238 5.452710  -0.1999016     7.727239 
1 1 1 18 15 16 o 98.88599 2.442520  98.22913       3.408938  91.08812       6.817877  105.3701       6.817877  95.27527 3.577989  102.4967 3.325901  -7.221443      4.885040 
1 1 1 18 15 17 o 125.8832 1.923636  159.2831       3.408938  141.7860       6.817877  176.7801       6.817877  118.9335 2.866256  132.8329 2.566335  -13.89944      3.847272 
1 1 1 18 15 18 o 35.72939 6.768352  13.58729       3.489719  13.28032       6.979438  13.89425       6.979438  35.34596 9.618263  36.11282 9.525301  -0.7668610     13.53670 
1 1 1 18 15 19 o 167.7483 2.786382  283.0712       6.607848  291.7147       13.21570  274.4276       13.21570  170.3246 3.879561  165.1719 4.000587  5.152695       5.572763 
1 1 1 18 15 20 o 113.8065 3.925080  131.0907       6.317038  132.4155       12.63408  129.7658       12.63408  114.3885 5.522439  113.2244 5.579217  1.164085       7.850159 
1 1 1 18 15 21 o 41.09857 13.27327  18.12715       12.40789  18.12715       12.40789  ?              ?         41.09857 13.27327  ?        ?         ?              ?        
1 1 1 18 15 22 o 164.3331 3.468938  273.7814       8.045742  254.0386       16.09148  293.5241       16.09148  158.3262 5.081750  170.3401 4.723341  -12.01389      6.937877 
1 1 1 18 15 23 o 58.41129 13.03057  38.71003       14.83131  38.71003       14.83131  ?              ?         58.41129 13.03057  ?        ?         ?              ?        
1 1 1 18 15 24 f 53.13338 14.94474  33.31390       16.54385  33.31390       16.54385  ?              ?         53.13338 14.94474  ?        ?         ?              ?        
1 1 1 18 15 25 o 58.48146 13.01959  39.48552       14.83131  39.48552       14.83131  ?              ?         58.48146 13.01959  ?        ?         ?              ?        
1 1 1 18 15 26 o 55.73270 15.08354  38.32228       17.22241  38.32228       17.22241  ?              ?         55.73270 15.08354  ?        ?         ?              ?        
1 1 1 18 15 27 o 79.77821 11.19896  70.82837       17.86865  70.82837       17.86865  ?              ?         79.77821 11.19896  ?        ?         ?              ?        
1 1 1 18 15 28 o 26.69209 12.72220  -15.50986      18.61184  -15.50986      18.61184  ?              ?         26.69209 12.72220  ?        ?         ?              ?        
1 1 1 18 15 29 o 54.17730 16.67999  40.84264       19.83970  40.84264       19.83970  ?              ?         54.17730 16.67999  ?        ?         ?              ?        
1 1 1 18 16 0  o 279.5610 3.590147  782.7957       20.06589  782.7957       20.06589  782.7957       20.06589  279.5610 3.590147  279.5610 3.590147  0.000000       0.000000 
1 1 1 18 16 1  o 170.7692 1.585491  291.8762       3.828998  293.1687       7.657995  290.5837       7.657995  171.1476 2.237248  170.3908 2.247186  0.7568665      3.170982 
1 1 1 18 16 2  o 197.8810 1.583343  392.1571       4.426773  411.7222       8.853546  372.5921       8.853546  202.8246 2.182562  192.9373 2.294410  9.887283       3.166685 
1 1 1 18 16 3  o 116.5161 1.768829  136.1152       2.908099  146.6328       5.816198  125.5976       5.816198  121.0295 2.402802  112.0027 2.596454  9.026756       3.537659 
1 1 1 18 16 4  o 149.1025 1.655112  222.5504       3.489719  225.8947       6.979438  219.2061       6.979438  150.2240 2.323011  147.9810 2.358221  2.242950       3.310225 
1 1 1 18 16 5  o 206.9270 1.590000  428.5892       4.652959  428.8154       9.305918  428.3630       9.305918  206.9817 2.248005  206.8724 2.249193  0.1093140      3.179999 
1 1 1 18 16 6  o 169.4293 1.598541  287.4010       3.828998  295.8829       7.657995  278.9190       7.657995  171.9324 2.227037  166.9262 2.293827  5.006195       3.197083 
1 1 1 18 16 7  o 92.48976 2.346833  85.72430       3.069660  85.85355       6.139321  85.59505       6.139321  92.55962 3.316414  92.41989 3.321429  0.1397324      4.693665 
1 1 1 18 16 8  o 115.4955 1.891958  133.7079       3.085816  141.9476       6.171633  125.4683       6.171633  119.0626 2.591760  111.9284 2.756955  7.134132       3.783916 
1 1 1 18 16 9  o 73.56021 3.152699  54.33299       3.279690  53.96140       6.559380  54.70458       6.559380  73.30764 4.473872  73.81279 4.443254  -0.5051498     6.305397 
1 1 1 18 16 10 o 182.8970 1.727023  335.3200       4.459085  312.2652       8.918171  358.3748       8.918171  176.5943 2.525044  189.1996 2.356815  -12.60530      3.454045 
1 1 1 18 16 11 o 111.2425 1.994625  124.0466       3.134285  117.1318       6.268569  130.9614       6.268569  108.1345 2.898505  114.3505 2.740946  -6.215973      3.989250 
1 1 1 18 16 12 o 273.7830 1.953068  750.8713       7.561058  736.9446       15.12212  764.7978       15.12212  271.2396 2.787594  276.3263 2.736279  -5.086700      3.906136 
1 1 1 18 16 13 o 69.84548 3.063961  49.04994       3.021192  45.72178       6.042384  52.37810       6.042384  67.46297 4.478297  72.22800 4.182854  -4.765030      6.127921 
1 1 1 18 16 14 o 236.7835 1.646151  561.6509       5.509233  539.9048       11.01847  583.3970       11.01847  232.1915 2.372710  241.3755 2.282432  -9.183975      3.292302 
1 1 1 18 16 15 o 77.27609 2.794102  59.97147       3.053504  60.26228       6.107008  59.68066       6.107008  77.46426 3.941823  77.08794 3.961066  0.3763199      5.588203 
1 1 1 18 16 16 o 72.07570 2.996754  52.78201       3.005036  41.94125       6.010072  63.62275       6.010072  64.55531 4.654978  79.59609 3.775357  -15.04078      5.993508 
1 1 1 18 16 17 o 77.43540 2.718143  60.29459       2.972723  56.74025       5.945447  63.84894       5.945447  75.14037 3.956227  79.73044 3.728468  -4.590073      5.436286 
1 1 1 18 16 18 o 74.94852 3.261085  57.12799       3.408938  67.92027       6.817877  46.33571       6.817877  82.14832 4.149736  67.74873 5.031738  14.39960       6.522170 
1 1 1 18 16 19 o 136.8784 3.165895  188.9457       6.123165  180.0113       12.24633  197.8800       12.24633  133.6148 4.582700  140.1420 4.369258  -6.527206      6.331789 
1 1 1 18 16 20 o 46.37324 13.06533  23.91104       12.63408  23.91104       12.63408  ?              ?         46.37324 13.06533  ?        ?         ?              ?        
1 1 1 18 16 21 o 145.6403 3.662500  215.6194       7.512590  237.8179       15.02518  193.4209       15.02518  153.2613 4.901817  138.0193 5.443143  15.24199       7.325000 
1 1 1 18 16 22 o 67.14405 10.58722  47.98363       14.21737  47.98363       14.21737  ?              ?         67.14405 10.58722  ?        ?         ?              ?        
1 1 1 18 16 23 f 66.95091 9.749034  47.49895       13.05413  47.49895       13.05413  ?              ?         66.95091 9.749034  ?        ?         ?              ?        
1 1 1 18 16 24 o 39.91771 14.88629  16.38229       15.92992  16.38229       15.92992  ?              ?         39.91771 14.88629  ?        ?         ?              ?        
1 1 1 18 16 25 o 136.2039 5.551279  190.2220       15.12212  190.2220       15.12212  ?              ?         136.2039 5.551279  ?        ?         ?              ?        
1 1 1 18 16 26 o 38.58703 14.93706  15.25136       16.44692  15.25136       16.44692  ?              ?         38.58703 14.93706  ?        ?         ?              ?        
1 1 1 18 16 27 o 114.8206 7.654483  139.5241       17.57784  139.5241       17.57784  ?              ?         114.8206 7.654483  ?        ?         ?              ?        
1 1 1 18 16 28 o 39.37981 15.70389  17.15779       18.57952  17.15779       18.57952  ?              ?         39.37981 15.70389  ?        ?         ?              ?        
1 1 1 18 16 29 o 55.04742 16.39774  42.49056       19.38733  42.49056       19.38733  ?              ?         55.04742 16.39774  ?        ?         ?              ?        
1 1 1 18 17 0  o 109.5980 4.110662  120.8154       8.982796  120.8154       8.982796  120.8154       8.982796  109.5980 4.110662  109.5980 4.110662  0.000000       0.000000 
1 1 1 18 17 1  o 182.3873 1.591004  332.9774       4.103651  335.6270       8.207302  330.3278       8.207302  183.1137 2.241040  181.6609 2.258962  1.452744       3.182007 
1 1 1 18 17 2  o 74.78364 2.492380  56.09400       2.633445  53.28284       5.266891  58.90517       5.266891  72.90411 3.612205  76.66317 3.435086  -3.759064      4.984760 
1 1 1 18 17 3  o 71.30673 2.841169  51.06945       2.859631  54.70458       5.719262  47.43433       5.719262  73.85567 3.871918  68.75780 4.158992  5.097862       5.682338 
1 1 1 18 17 4  o 70.83159 3.022631  50.42321       3.021192  46.59421       6.042384  54.25220       6.042384  68.12871 4.434536  73.53448 4.108538  -5.405769      6.045262 
1 1 1 18 17 5  o 167.7815 1.613802  281.8110       3.828998  285.2522       7.657995  278.3697       7.657995  168.8070 2.268269  166.7560 2.296167  2.051010       3.227604 
1 1 1 18 17 6  o 38.39787 5.219352  16.18842       3.037348  30.47042       6.074697  1.906421       6.074697  55.02811 5.519629  21.76762 8.860035  33.26049       10.43870 
1 1 1 18 17 7  o 121.5984 1.960391  148.4100       3.360470  162.0457       6.720941  134.7742       6.720941  127.2053 2.641769  115.9915 2.897168  11.21376       3.920781 
1 1 1 18 17 8  o 94.65430 2.563270  89.94105       3.425095  83.75326       6.850189  96.12883       6.850189  91.38567 3.747956  97.92292 3.497746  -6.537247      5.126539 
1 1 1 18 17 9  o 210.5403 1.660383  443.7759       4.943769  443.0327       9.887537  444.5191       9.887537  210.3639 2.350104  210.7168 2.346167  -0.3529816     3.320766 
1 1 1 18 17 10 o 99.64156 2.236480  99.52161       3.150441  96.51659       6.300881  102.5267       6.300881  98.13364 3.210358  101.1495 3.114639  -3.015839      4.472960 
1 1 1 18 17 11 f 83.94719 3.263858  70.97378       3.861310  64.17206       7.722619  77.77550       7.722619  79.89600 4.832920  87.99837 4.387933  -8.102379      6.527715 
1 1 1 18 17 12 o 95.55063 2.336268  91.66975       3.150441  84.88419       6.300881  98.45531       6.300881  91.99986 3.424398  99.10140 3.179008  -7.101547      4.672536 
1 1 1 18 17 13 o 101.2777 2.471660  102.9467       3.538188  99.03693       7.076375  106.8565       7.076375  99.34747 3.561427  103.2079 3.428213  -3.860451      4.943319 
1 1 1 18 17 14 o 107.1320 2.047966  115.0638       3.101973  118.1658       6.203945  111.9618       6.203945  108.5798 2.856861  105.6843 2.935131  2.895470       4.095931 
1 1 1 18 17 15 o 129.7096 2.056379  168.9121       3.764373  181.4008       7.528745  156.4234       7.528745  134.5237 2.798297  124.8955 3.014018  9.628189       4.112757 
1 1 1 18 17 16 o 76.47174 2.735566  59.00210       2.940411  51.53798       5.880823  66.46622       5.880823  71.59143 4.107212  81.35206 3.614428  -9.760628      5.471131 
1 1 1 18 17 17 o 65.09943 3.356218  42.92678       3.069660  37.32061       6.139321  48.53295       6.139321  60.79358 5.049316  69.40528 4.422805  -8.611698      6.712436 
1 1 1 18 17 18 o 35.07760 8.539782  10.75997       5.557701  19.22577       11.11540  2.294167       11.11540  42.09196 12.38518  28.06324 11.76090  14.02871       17.07956 
1 1 1 18 17 19 o 140.4077 3.409149  199.2856       6.769409  199.7864       13.53882  198.7847       13.53882  140.5860 4.815136  140.2293 4.827384  0.3566895      6.818297 
1 1 1 18 17 20 o 38.00079 12.14280  15.50986       10.40453  15.50986       10.40453  ?              ?         38.00079 12.14280  ?        ?         ?              ?        
1 1 1 18 17 21 o 24.19939 11.18590  -8.465800      12.76332  -8.465800      12.76332  ?              ?         24.19939 11.18590  ?        ?         ?              ?        
1 1 1 18 17 22 o 101.8459 4.804851  107.2281       6.866345  92.21905       13.73269  122.2371       13.73269  94.47742 7.267710  109.2144 6.287031  -14.73701      9.609702 
1 1 1 18 17 23 o 58.02826 13.44874  39.13009       15.31599  39.13009       15.31599  ?              ?         58.02826 13.44874  ?        ?         ?              ?        
1 1 1 18 17 24 o 34.71889 13.31239  11.37390       12.98951  11.37390       12.98951  ?              ?         34.71889 13.31239  ?        ?         ?              ?        
1 1 1 18 17 25 o 40.73533 15.36177  18.22409       17.06085  18.22409       17.06085  ?              ?         40.73533 15.36177  ?        ?         ?              ?        
1 1 1 18 17 26 o 43.58685 16.31212  23.00630       19.16114  23.00630       19.16114  ?              ?         43.58685 16.31212  ?        ?         ?              ?        
1 1 1 18 17 27 o 58.67493 15.41270  44.49392       18.32102  44.49392       18.32102  ?              ?         58.67493 15.41270  ?        ?         ?              ?        
1 1 1 18 17 28 o 26.88506 12.96049  -19.38733      20.74444  -19.38733      20.74444  ?              ?         26.88506 12.96049  ?        ?         ?              ?        
1 1 1 18 18 0  o 37.47102 11.81256  17.80403       7.754931  17.80403       7.754931  17.80403       7.754931  37.47102 11.81256  37.47102 11.81256  0.000000       0.000000 
1 1 1 18 18 1  o 99.96885 2.262742  100.1517       3.198909  101.0403       6.397818  99.26312       6.397818  100.4133 3.185743  99.52441 3.214195  0.8888702      4.525485 
1 1 1 18 18 2  f 133.5360 1.884058  178.7027       3.554343  188.0571       7.108687  169.3483       7.108687  137.0385 2.593682  130.0334 2.733408  7.005127       3.768116 
1 1 1 18 18 3  o 150.2121 1.764442  225.9270       3.748217  226.7994       7.496434  225.0546       7.496434  150.5025 2.490469  149.9217 2.500117  0.5807953      3.528884 
1 1 1 18 18 4  o 54.75489 3.843592  30.29270       2.956567  34.28326       5.913135  26.30214       5.913135  58.39891 5.062710  51.11087 5.784616  7.288036       7.687185 
1 1 1 18 18 5  o 102.7276 2.190964  105.7417       3.182753  107.2766       6.365506  104.2069       6.365506  103.4746 3.075878  101.9806 3.120941  1.494080       4.381928 
1 1 1 18 18 6  o 53.33750 3.673087  28.66093       2.762694  26.17289       5.525389  31.14897       5.525389  51.00515 5.416502  55.66986 4.962640  -4.664711      7.346175 
1 1 1 18 18 7  o 155.0748 1.629592  240.9037       3.570500  252.9077       7.140999  228.8997       7.140999  158.9451 2.246372  151.2044 2.361373  7.740784       3.259183 
1 1 1 18 18 8  o 110.0159 2.124079  121.4939       3.295846  131.7692       6.591691  111.2187       6.591691  114.6858 2.873805  105.3460 3.128592  9.339813       4.248157 
1 1 1 18 18 9  o 114.1631 1.865096  130.7191       3.005036  121.0739       6.010072  140.3643       6.010072  109.9388 2.733373  118.3874 2.538308  -8.448616      3.730192 
1 1 1 18 18 10 o 181.3513 2.091566  329.6169       5.363828  324.9639       10.72766  334.2698       10.72766  180.0685 2.978771  182.6342 2.936924  -2.565735      4.183133 
1 1 1 18 18 11 f 105.5153 2.209040  111.6387       3.295846  109.3768       6.591691  113.9006       6.591691  104.4435 3.155625  106.5872 3.092160  -2.143623      4.418079 
1 1 1 18 18 12 o 43.62951 5.179839  19.93664       3.053504  14.99287       6.107008  24.88040       6.107008  37.63853 8.333950  49.62049 6.153716  -11.98197      10.35968 
1 1 1 18 18 13 o 68.81639 3.470720  47.70898       3.376626  46.30340       6.753253  49.11457       6.753253  67.79514 4.980632  69.83765 4.834966  -2.042511      6.941440 
1 1 1 18 18 14 o 104.6524 2.184564  109.8939       3.231221  105.4994       6.462442  114.2883       6.462442  102.5528 3.150787  106.7519 3.026850  -4.199104      4.369128 
1 1 1 18 18 15 o 112.5275 2.201009  127.7625       3.473563  108.8922       6.947125  146.6328       6.947125  104.1427 3.335386  120.9123 2.872796  -16.76953      4.402018 
1 1 1 18 18 16 o 90.17781 2.584620  82.00840       3.279690  72.60555       6.559380  91.41125       6.559380  84.96429 3.860080  95.39132 3.438143  -10.42702      5.169240 
1 1 1 18 18 17 o 92.93318 2.623653  86.98448       3.441251  80.65129       6.882501  93.31767       6.882501  89.52579 3.843865  96.34057 3.571964  -6.814774      5.247307 
1 1 1 18 18 18 o 40.30751 13.27978  17.31935       12.40789  17.31935       12.40789  ?              ?         40.30751 13.27978  ?        ?         ?              ?        
1 1 1 18 18 19 o 166.2563 3.329667  279.8399       7.819556  295.3336       15.63911  264.3462       15.63911  170.9158 4.575091  161.5967 4.838933  9.319168       6.659334 
1 1 1 18 18 20 o 48.12220 12.46087  26.20521       12.08477  26.20521       12.08477  ?              ?         48.12220 12.46087  ?        ?         ?              ?        
1 1 1 18 18 21 o 98.76179 5.782181  102.5428       7.948804  122.5925       15.89761  82.49309       15.89761  108.9123 7.298351  88.61124 8.970425  20.30110       11.56436 
1 1 1 18 18 22 o 97.47138 5.506341  99.37621       7.544902  111.3802       15.08980  87.37223       15.08980  103.6291 7.280680  91.31368 8.262620  12.31540       11.01268 
1 1 1 18 18 23 o 44.41606 15.13825  23.32942       16.12379  23.32942       16.12379  ?              ?         44.41606 15.13825  ?        ?         ?              ?        
1 1 1 18 18 24 o 46.23244 15.31917  26.14058       16.51154  26.14058       16.51154  ?              ?         46.23244 15.31917  ?        ?         ?              ?        
1 1 1 18 18 25 o 37.49443 15.57470  11.92321       19.22577  11.92321       19.22577  ?              ?         37.49443 15.57470  ?        ?         ?              ?        
1 1 1 18 18 26 o 47.18064 14.07808  27.72388       14.28200  27.72388       14.28200  ?              ?         47.18064 14.07808  ?        ?         ?              ?        
1 1 1 18 18 27 o 65.40189 16.17540  57.74192       21.06756  57.74192       21.06756  ?              ?         65.40189 16.17540  ?        ?         ?              ?        
1 1 1 18 19 0  o 124.4147 4.047959  155.5510       10.04910  155.5510       10.04910  155.5510       10.04910  124.4147 4.047959  124.4147 4.047959  0.000000       0.000000 
1 1 1 18 19 1  o 37.53596 5.757299  14.84746       2.972723  16.34998       5.945447  13.34494       5.945447  39.51627 7.800461  35.55566 8.469875  3.960606       11.51460 
1 1 1 18 19 2  o 70.09598 3.067662  49.37306       3.037348  46.59421       6.074697  52.15191       6.074697  68.11380 4.459226  72.07816 4.213965  -3.964355      6.135324 
1 1 1 18 19 3  o 51.30989 4.372311  26.93223       3.101973  20.48594       6.203945  33.37852       6.203945  45.02817 6.888960  57.59161 5.386153  -12.56345      8.744622 
1 1 1 18 19 4  f 145.2232 1.722782  211.1765       3.538188  210.7402       7.076375  211.6127       7.076375  145.0730 2.438901  145.3734 2.433861  -0.3003845     3.445565 
1 1 1 18 19 5  o 93.01268 2.633836  86.90369       3.457407  80.48972       6.914814  93.31767       6.914814  89.56478 3.860230  96.46059 3.584269  -6.895805      5.267671 
1 1 1 18 19 6  o 103.4610 2.486518  108.3590       3.586656  129.2165       7.173312  87.50146       7.173312  113.5409 3.158911  93.38109 3.840881  20.15980       4.973036 
1 1 1 18 19 7  o 92.19246 2.485525  85.41734       3.231221  77.93706       6.462442  92.89761       6.462442  88.13557 3.666194  96.24934 3.357136  -8.113770      4.971051 
1 1 1 18 19 8  o 35.06002 6.439335  13.02182       3.279690  9.629039       6.559380  16.41460       6.559380  30.73126 9.617188  39.38879 8.565619  -8.657534      12.87867 
1 1 1 18 19 9  o 83.52927 3.097533  70.84453       3.602812  56.67562       7.205624  85.01344       7.205624  75.04787 4.800685  92.01067 3.915645  -16.96280      6.195067 
1 1 1 18 19 10 o 51.36105 4.140280  26.73836       2.988880  30.11498       5.977760  23.36173       5.977760  54.64820 5.469311  48.07391 6.217260  6.574291       8.280560 
1 1 1 18 19 11 o 193.1720 1.774353  373.8846       4.846832  379.8301       9.693664  367.9391       9.693664  194.7109 2.489245  191.6331 2.529225  3.077805       3.548707 
1 1 1 18 19 12 o 48.64647 4.796613  25.07428       3.053504  16.47923       6.107008  33.66933       6.107008  39.51982 8.005948  57.77312 5.285337  -18.25330      9.593226 
1 1 1 18 19 13 o 100.3291 2.500732  101.2826       3.538188  92.54218       7.076375  110.0231       7.076375  95.97324 3.686640  104.6850 3.379841  -8.711777      5.001464 
1 1 1 18 19 14 o 94.76877 2.591943  90.28033       3.473563  89.05246       6.947125  91.50819       6.947125  94.12095 3.690531  95.41660 3.640418  -1.295647      5.183885 
1 1 1 18 19 15 o 72.71283 3.116697  53.34747       3.198909  49.59925       6.397818  57.09568       6.397818  70.13542 4.561047  75.29025 4.248770  -5.154823      6.233393 
1 1 1 18 19 16 o 23.81868 6.372265  4.216744       2.988880  2.455728       5.977760  5.977760       5.977760  21.93975 8.843978  25.69761 9.176442  -3.757864      12.74453 
1 1 1 18 19 17 o 94.94589 2.337113  90.71654       3.134285  85.56274       6.268569  95.87035       6.268569  92.23181 3.398269  97.65997 3.209386  -5.428154      4.674226 
1 1 1 18 19 18 o 168.4303 3.126817  286.6417       7.447966  286.8678       14.89593  286.4155       14.89593  168.4975 4.420224  168.3632 4.423749  0.1342926      6.253634 
1 1 1 18 19 19 o 97.27643 5.359230  98.05141       7.367185  102.2682       14.73437  93.83466       14.73437  99.44383 7.408387  95.10902 7.746042  4.334808       10.71846 
1 1 1 18 19 20 o 120.6979 4.439107  149.3470       7.577214  149.0562       15.15443  149.6379       15.15443  120.5774 6.284108  120.8183 6.271576  -0.2409439     8.878214 
1 1 1 18 19 21 o 92.55772 7.540634  89.11708       13.95888  89.11708       13.95888  ?              ?         92.55772 7.540634  ?        ?         ?              ?        
1 1 1 18 19 22 o 68.65038 12.61522  54.34914       16.67310  54.34914       16.67310  ?              ?         68.65038 12.61522  ?        ?         ?              ?        
1 1 1 18 19 23 o 39.41078 14.81235  16.73773       15.83298  16.73773       15.83298  ?              ?         39.41078 14.81235  ?        ?         ?              ?        
1 1 1 18 19 24 o 27.92286 12.83948  -6.333194      16.54385  -6.333194      16.54385  ?              ?         27.92286 12.83948  ?        ?         ?              ?        
1 1 1 18 19 25 o 45.99573 14.66758  26.59295       15.18674  26.59295       15.18674  ?              ?         45.99573 14.66758  ?        ?         ?              ?        
1 1 1 18 19 26 o 42.11774 16.32076  22.52161       19.64583  22.52161       19.64583  ?              ?         42.11774 16.32076  ?        ?         ?              ?        
1 1 1 18 20 0  o 67.34354 6.668714  46.91733       8.821234  46.91733       8.821234  46.91733       8.821234  67.34354 6.668714  67.34354 6.668714  0.000000       0.000000 
1 1 1 18 20 1  o 88.64742 2.037305  78.77718       2.552665  81.81452       5.105330  75.73983       5.105330  90.36058 2.824976  86.93426 2.936316  3.426323       4.074610 
1 1 1 18 20 2  o 78.98296 2.923196  62.87957       3.247378  55.35082       6.494755  70.40831       6.494755  74.21690 4.375523  83.74901 3.877512  -9.532112      5.846392 
1 1 1 18 20 3  o 163.0607 1.758520  266.3173       4.055182  265.6064       8.110365  267.0281       8.110365  162.8427 2.490245  163.2787 2.483597  -0.4359436     3.517040 
1 1 1 18 20 4  o 33.45766 5.538150  11.64855       2.811163  5.040706       5.622325  18.25640       5.622325  24.43535 8.882091  42.47997 6.617620  -18.04461      11.07630 
1 1 1 18 20 5  o 159.5699 1.811584  255.1049       4.087495  249.9350       8.174990  260.2749       8.174990  157.9499 2.587843  161.1898 2.535827  -3.239929      3.623168 
1 1 1 18 20 6  o 102.6209 2.455448  105.8386       3.554343  114.5791       7.108687  97.09821       7.108687  106.8795 3.325561  98.36229 3.613523  8.517235       4.910896 
1 1 1 18 20 7  o 100.6588 2.489529  101.7835       3.538188  108.4398       7.076375  95.12715       7.076375  103.9651 3.403244  97.35239 3.634413  6.612755       4.979059 
1 1 1 18 20 8  o 84.68398 2.968919  72.10471       3.554343  74.31809       7.108687  69.89132       7.108687  85.99083 4.133399  83.37713 4.262972  2.613701       5.937837 
1 1 1 18 20 9  o 23.73637 6.674765  2.520353       3.473563  -0.9370542     6.947125  5.977760       6.947125  20.69557 9.000026  26.77716 9.859488  -6.081596      13.34953 
1 1 1 18 20 10 o 43.89077 5.283604  19.88817       3.215065  19.51658       6.430130  20.25976       6.430130  43.13812 7.733178  44.64342 7.201655  -1.505306      10.56721 
1 1 1 18 20 11 o 115.2780 2.329227  133.7887       3.780529  148.2161       7.561058  119.3613       7.561058  121.5356 3.110634  109.0203 3.467729  12.51531       4.658454 
1 1 1 18 20 12 o 71.79829 3.322552  52.11961       3.360470  46.85271       6.720941  57.38649       6.720941  68.13045 4.932406  75.46613 4.452952  -7.335678      6.645104 
1 1 1 18 20 13 o 104.3260 2.365781  109.6677       3.473563  122.0432       6.947125  97.29208       6.947125  110.2572 3.150419  98.39475 3.530232  11.86241       4.731563 
1 1 1 18 20 14 o 169.6761 1.978090  289.4044       4.733739  264.9279       9.467479  313.8808       9.467479  162.4634 2.913727  176.8888 2.676110  -14.42542      3.956181 
1 1 1 18 20 15 o 69.64125 3.216700  49.00147       3.166597  50.69786       6.333194  47.30508       6.333194  70.85920 4.468858  68.42330 4.627952  2.435898       6.433400 
1 1 1 18 20 16 o 141.3572 1.980084  200.6427       3.958246  202.4683       7.916492  198.8170       7.916492  142.0029 2.787440  140.7114 2.813025  1.291519       3.960168 
1 1 1 18 20 17 o 90.78604 3.015754  83.41399       3.861310  90.47420       7.722619  76.35376       7.722619  94.67443 4.078514  86.89766 4.443514  7.776772       6.031508 
1 1 1 18 20 18 o 103.3602 4.852153  110.0069       7.092531  109.6677       14.18506  110.3462       14.18506  103.1961 6.872868  103.5243 6.851076  -0.3282394     9.704306 
1 1 1 18 20 19 o 82.26664 7.737652  70.37600       12.73101  70.37600       12.73101  ?              ?         82.26664 7.737652  ?        ?         ?              ?        
1 1 1 18 20 20 o 46.35563 15.13824  25.33278       16.12379  25.33278       16.12379  ?              ?         46.35563 15.13824  ?        ?         ?              ?        
1 1 1 18 20 21 o 36.10400 13.36596  13.44188       12.79564  13.44188       12.79564  ?              ?         36.10400 13.36596  ?        ?         ?              ?        
1 1 1 18 20 22 o 94.68992 9.059985  96.12883       17.15779  96.12883       17.15779  ?              ?         94.68992 9.059985  ?        ?         ?              ?        
1 1 1 18 20 23 o 52.67363 15.35216  35.44650       17.15779  35.44650       17.15779  ?              ?         52.67363 15.35216  ?        ?         ?              ?        
1 1 1 18 20 24 o 41.35394 15.21608  20.45363       16.54385  20.45363       16.54385  ?              ?         41.35394 15.21608  ?        ?         ?              ?        
1 1 1 18 20 25 o 70.89967 14.53729  63.94587       19.90433  63.94587       19.90433  ?              ?         70.89967 14.53729  ?        ?         ?              ?        
1 1 1 18 20 26 o 55.67496 16.13205  43.71843       18.99958  43.71843       18.99958  ?              ?         55.67496 16.13205  ?        ?         ?              ?        
1 1 1 18 21 0  o 79.74660 5.066342  64.59212       8.013429  64.59212       8.013429  64.59212       8.013429  79.74660 5.066342  79.74660 5.066342  0.000000       0.000000 
1 1 1 18 21 1  o 117.1677 2.203943  137.6823       3.651280  140.6874       7.302560  134.6773       7.302560  118.4501 3.082548  115.8853 3.150770  2.564735       4.407885 
1 1 1 18 21 2  o 25.35102 6.154246  5.089174       2.924255  0.2584977      5.848510  9.919850       5.848510  19.88780 8.441787  30.81423 8.957411  -10.92643      12.30849 
1 1 1 18 21 3  o 47.69299 5.162872  23.52329       3.376626  20.32438       6.753253  26.72220       6.753253  44.01944 7.962969  51.36654 6.573592  -7.347103      10.32574 
1 1 1 18 21 4  o 67.62061 3.586989  46.12569       3.425095  49.01763       6.850189  43.23375       6.850189  69.75896 4.909899  65.48225 5.230570  4.276711       7.173979 
1 1 1 18 21 5  o 44.87978 5.583789  21.61687       3.344314  13.31263       6.688628  29.92111       6.688628  35.37508 9.322006  54.38448 6.149392  -19.00939      11.16758 
1 1 1 18 21 6  o 29.94421 6.517185  7.318716       3.635124  -1.874108      7.270248  16.51154       7.270248  20.55626 9.067026  39.33215 9.363963  -18.77589      13.03437 
1 1 1 18 21 7  o 27.63453 6.000363  3.360471       3.538188  -9.629039      7.076375  16.34998       7.076375  16.12157 7.722065  39.14749 9.186248  -23.02592      12.00073 
1 1 1 18 21 8  o 19.88450 6.342581  -3.715904      3.796685  -4.491398      7.593370  -2.940411      7.593370  19.43582 8.848425  20.33318 9.089482  -0.8973618     12.68516 
1 1 1 18 21 9  o 103.4584 2.496947  107.5835       3.651280  103.4314       7.302560  111.7356       7.302560  101.4518 3.599031  105.4651 3.462075  -4.013306      4.993895 
1 1 1 18 21 10 o 171.0319 1.710413  293.2334       4.135963  285.4138       8.271927  301.0529       8.271927  168.7459 2.451000  173.3179 2.386345  -4.571976      3.420825 
1 1 1 18 21 11 o 45.56351 5.898713  21.89153       3.683592  17.64247       7.367185  26.14058       7.367185  40.53784 9.282277  50.58917 7.281385  -10.05133      11.79743 
1 1 1 18 21 12 o 45.42298 5.445772  22.15002       3.295846  14.47587       6.591691  29.82417       6.591691  36.67759 9.033561  54.16837 6.084447  -17.49077      10.89154 
1 1 1 18 21 13 o 102.1120 2.456790  105.0632       3.538188  96.19346       7.076375  113.9329       7.076375  97.76884 3.618932  106.4551 3.323644  -8.686241      4.913580 
1 1 1 18 21 14 o 75.36560 3.564209  57.72577       3.780529  51.27948       7.561058  64.17206       7.561058  71.08893 5.318028  79.64228 4.746887  -8.553352      7.128419 
1 1 1 18 21 15 o 122.4702 2.509585  151.0273       4.345993  148.1838       8.691985  153.8708       8.691985  121.3094 3.582570  123.6311 3.515290  -2.321770      5.019170 
1 1 1 18 21 16 o 101.0770 2.511258  103.0275       3.586656  98.16450       7.173312  107.8905       7.173312  98.67141 3.634949  103.4826 3.465951  -4.811188      5.022517 
1 1 1 18 21 17 o 67.11244 6.471607  47.77360       6.058540  39.16240       12.11708  56.38481       12.11708  60.69693 9.981625  73.52795 8.239779  -12.83101      12.94321 
1 1 1 18 21 18 o 38.15473 14.23624  14.57281       14.57281  14.57281       14.57281  ?              ?         38.15473 14.23624  ?        ?         ?              ?        
1 1 1 18 21 19 o 43.34807 14.35979  21.84306       14.50818  21.84306       14.50818  ?              ?         43.34807 14.35979  ?        ?         ?              ?        
1 1 1 18 21 20 o 38.43797 13.37825  16.51154       12.63408  16.51154       12.63408  ?              ?         38.43797 13.37825  ?        ?         ?              ?        
1 1 1 18 21 21 o 103.3486 7.769420  112.6081       16.05917  112.6081       16.05917  ?              ?         103.3486 7.769420  ?        ?         ?              ?        
1 1 1 18 21 22 o 71.14479 11.85398  57.70961       16.86698  57.70961       16.86698  ?              ?         71.14479 11.85398  ?        ?         ?              ?        
1 1 1 18 21 23 o 105.2367 7.737486  117.7780       16.28536  117.7780       16.28536  ?              ?         105.2367 7.737486  ?        ?         ?              ?        
1 1 1 18 21 24 o 31.45932 14.20703  0.3231221      18.99958  0.3231221      18.99958  ?              ?         31.45932 14.20703  ?        ?         ?              ?        
1 1 1 18 21 25 o 32.38896 14.53443  3.295846       19.58120  3.295846       19.58120  ?              ?         32.38896 14.53443  ?        ?         ?              ?        
1 1 1 18 22 0  o 109.0022 4.897626  120.0076       10.63072  120.0076       10.63072  120.0076       10.63072  109.0022 4.897626  109.0022 4.897626  0.000000       0.000000 
1 1 1 18 22 1  o 149.5875 1.812183  224.4406       3.828998  211.7096       7.657995  237.1716       7.657995  145.3321 2.634654  153.8428 2.488902  -8.510742      3.624367 
1 1 1 18 22 2  o 53.75987 4.424060  29.30718       3.360470  27.88544       6.720941  30.72892       6.720941  52.43757 6.408516  55.08218 6.100831  -2.644604      8.848120 
1 1 1 18 22 3  o 38.34057 6.258377  15.57449       3.586656  7.464121       7.173312  23.68485       7.173312  28.48497 10.06424  48.19617 7.441786  -19.71120      12.51675 
1 1 1 18 22 4  o 62.35593 4.124049  40.85880       3.425095  25.36509       6.850189  56.35250       6.850189  49.93233 6.859473  74.77953 4.580257  -24.84720      8.248098 
1 1 1 18 22 5  o 51.99247 4.988073  27.54616       3.667436  27.88544       7.334872  27.20688       7.334872  52.31875 7.009794  51.66619 7.098329  0.6525536      9.976146 
1 1 1 18 22 6  o 48.86623 6.228045  25.99518       4.071339  36.80361       8.142678  15.18674       8.142678  60.13611 6.770207  37.59636 10.45555  22.53975       12.45609 
1 1 1 18 22 7  o 70.73834 3.941282  50.64939       3.942090  49.53463       7.884180  51.76416       7.884180  69.95039 5.635552  71.52629 5.511386  -1.575905      7.882565 
1 1 1 18 22 8  o 24.29010 6.807652  2.520353       3.667436  -1.938733      7.334872  6.979438       7.334872  20.53104 9.074906  28.04917 10.15001  -7.518135      13.61530 
1 1 1 18 22 9  o 103.0953 2.638252  106.9534       3.845154  110.2493       7.690307  103.6576       7.690307  104.6938 3.672762  101.4969 3.788445  3.196892       5.276504 
1 1 1 18 22 10 o 74.93847 3.217866  58.11351       3.279690  40.03483       6.559380  76.19220       6.559380  62.87612 5.216114  87.00082 3.769723  -24.12470      6.435732 
1 1 1 18 22 11 o 141.1441 1.975952  200.0611       3.942090  192.6131       7.884180  207.5090       7.884180  138.5057 2.846157  143.7826 2.741702  -5.276871      3.951904 
1 1 1 18 22 12 o 48.22077 5.295600  24.58959       3.441251  30.34117       6.882501  18.83802       6.882501  54.51736 6.312211  41.92419 8.504676  12.59317       10.59120 
1 1 1 18 22 13 o 107.6186 2.627291  116.8410       3.990559  125.3391       7.981117  108.3428       7.981117  111.5669 3.576830  103.6704 3.849275  7.896515       5.254582 
1 1 1 18 22 14 o 54.64926 4.467119  30.66429       3.441251  33.44314       6.882501  27.88544       6.882501  57.19170 6.017045  52.10682 6.604223  5.084881       8.934237 
1 1 1 18 22 15 o 140.2582 2.331095  198.1546       4.620646  189.7050       9.241293  206.6043       9.241293  137.2460 3.366689  143.2704 3.225124  -6.024338      4.662190 
1 1 1 18 22 16 o 71.71616 3.810906  53.02435       3.796685  41.81200       7.593370  64.23669       7.593370  63.89899 5.941698  79.53332 4.773704  -15.63433      7.621812 
1 1 1 18 22 17 o 60.26465 6.997044  37.61142       8.433488  37.61142       8.433488  ?              ?         60.26465 6.997044  ?        ?         ?              ?        
1 1 1 18 22 18 o 79.83382 8.034158  67.14478       12.82795  67.14478       12.82795  ?              ?         79.83382 8.034158  ?        ?         ?              ?        
1 1 1 18 22 19 o 28.93208 12.92188  -1.744860      15.31599  -1.744860      15.31599  ?              ?         28.93208 12.92188  ?        ?         ?              ?        
1 1 1 18 22 20 o 100.9496 8.306148  108.5044       16.77004  108.5044       16.77004  ?              ?         100.9496 8.306148  ?        ?         ?              ?        
1 1 1 18 22 21 o 65.16885 12.32379  49.92237       15.47755  49.92237       15.47755  ?              ?         65.16885 12.32379  ?        ?         ?              ?        
1 1 1 18 22 22 o 22.40516 10.85198  -19.25808      15.12212  -19.25808      15.12212  ?              ?         22.40516 10.85198  ?        ?         ?              ?        
1 1 1 18 22 23 o 23.49607 11.37324  -19.35502      16.51154  -19.35502      16.51154  ?              ?         23.49607 11.37324  ?        ?         ?              ?        
1 1 1 18 22 24 o 37.42841 15.27239  15.86530       18.09484  15.86530       18.09484  ?              ?         37.42841 15.27239  ?        ?         ?              ?        
1 1 1 18 23 0  o 196.0892 3.025385  385.4847       11.85858  385.4847       11.85858  385.4847       11.85858  196.0892 3.025385  196.0892 3.025385  0.000000       0.000000 
1 1 1 18 23 1  o 129.2235 2.241145  167.8781       4.087495  155.6802       8.174990  180.0760       8.174990  124.5038 3.283027  133.9432 3.051663  -9.439346      4.482289 
1 1 1 18 23 2  o 38.51748 6.941061  15.99454       3.796685  15.28368       7.593370  16.70542       7.593370  37.66617 9.935587  39.36879 9.695226  -1.702618      13.88212 
1 1 1 18 23 3  o 30.90253 6.231424  8.869703       3.392782  17.70709       6.785565  0.3231221E-01  6.785565  40.73223 8.596725  21.07284 9.023244  19.65939       12.46285 
1 1 1 18 23 4  o 74.91235 3.568976  56.88565       3.764373  62.97650       7.528745  50.79480       7.528745  78.97767 4.766376  70.84703 5.313381  8.130638       7.137952 
1 1 1 18 23 5  o 110.2849 2.739852  122.8834       4.249056  107.9228       8.498112  137.8439       8.498112  103.5022 4.105281  117.0676 3.629576  -13.56538      5.479704 
1 1 1 18 23 6  o 86.66988 3.005317  75.73983       3.683592  75.48133       7.367185  75.99833       7.367185  86.52076 4.257467  86.81901 4.242841  -0.2982483     6.010634 
1 1 1 18 23 7  o 104.5541 2.739474  110.8794       4.006714  92.25137       8.013429  129.5074       8.013429  95.64584 4.189116  113.4624 3.531314  -17.81660      5.478947 
1 1 1 18 23 8  o 78.40050 3.485406  62.24949       3.861310  59.38985       7.722619  65.10911       7.722619  76.57677 5.042404  80.22424 4.813146  -3.647469      6.970811 
1 1 1 18 23 9  o 104.6770 2.642585  110.4108       3.909778  106.1779       7.819556  114.6437       7.819556  102.6551 3.808655  106.6989 3.664311  -4.043770      5.285171 
1 1 1 18 23 10 o 75.03741 3.386375  57.06337       3.586656  53.02435       7.173312  61.10240       7.173312  72.34607 4.957637  77.72876 4.614323  -5.382690      6.772750 
1 1 1 18 23 11 o 23.06925 6.843163  0.6462461E-01  3.974402  5.234579       7.948804  -5.105330      7.948804  26.67131 10.37188  19.46718 8.929706  7.204124       13.68633 
1 1 1 18 23 12 o 23.31673 6.816337  -0.9693624E-01 3.990559  6.850189       7.981117  -7.044063      7.981117  28.13165 10.52774  18.50181 8.661201  9.629839       13.63267 
1 1 1 18 23 13 o 128.4883 2.624006  166.5694       4.766051  161.0118       9.532103  172.1272       9.532103  126.3255 3.772833  130.6510 3.647926  -4.325439      5.248013 
1 1 1 18 23 14 o 104.3601 2.837191  110.1523       4.184432  114.8376       8.368864  105.4671       8.368864  106.6048 3.925180  102.1153 4.097751  4.489517       5.674381 
1 1 1 18 23 15 o 92.72102 3.050838  87.25913       3.990559  94.25473       7.981117  80.26354       7.981117  96.49341 4.135576  88.94862 4.486363  7.544785       6.101676 
1 1 1 18 23 16 o 86.73183 3.662609  77.54931       4.426773  62.65338       8.853546  92.44525       8.853546  78.14448 5.664857  95.31918 4.644158  -17.17471      7.325218 
1 1 1 18 23 17 o 52.97338 10.21558  31.34285       10.43684  31.34285       10.43684  ?              ?         52.97338 10.21558  ?        ?         ?              ?        
1 1 1 18 23 18 o 74.57586 11.15695  61.84558       16.64079  61.84558       16.64079  ?              ?         74.57586 11.15695  ?        ?         ?              ?        
1 1 1 18 23 19 o 71.77900 9.138299  55.77088       13.11876  55.77088       13.11876  ?              ?         71.77900 9.138299  ?        ?         ?              ?        
1 1 1 18 23 20 o 86.99821 7.985366  80.61897       13.89425  80.61897       13.89425  ?              ?         86.99821 7.985366  ?        ?         ?              ?        
1 1 1 18 23 21 o 47.50377 15.29218  29.95342       16.47923  29.95342       16.47923  ?              ?         47.50377 15.29218  ?        ?         ?              ?        
1 1 1 18 23 22 o 32.94403 14.74442  3.715904       20.03357  3.715904       20.03357  ?              ?         32.94403 14.74442  ?        ?         ?              ?        
1 1 1 18 23 23 o 33.49171 14.18328  9.822913       16.44692  9.822913       16.44692  ?              ?         33.49171 14.18328  ?        ?         ?              ?        
1 1 1 18 24 0  f 35.77565 13.87606  18.06253       9.402855  18.06253       9.402855  18.06253       9.402855  35.77565 13.87606  35.77565 13.87606  0.000000       0.000000 
1 1 1 18 24 1  o 96.32625 2.958878  93.72158       4.022871  100.4264       8.045741  87.01678       8.045741  99.80650 4.030670  92.84599 4.332842  6.960503       5.917755 
1 1 1 18 24 2  o 86.99623 3.211086  76.57994       3.942090  82.33152       7.884180  70.82837       7.884180  90.30188 4.365458  83.69059 4.710315  6.611290       6.422172 
1 1 1 18 24 3  o 18.15244 6.021743  -7.561059      3.925934  -7.140999      7.851868  -7.981117      7.851868  18.34491 8.588294  17.95996 8.443150  0.3849506      12.04349 
1 1 1 18 24 4  o 37.15154 7.054169  15.00903       3.828998  12.11708       7.657995  17.90097       7.657995  33.71911 10.35928  40.58397 9.577607  -6.864864      14.10834 
1 1 1 18 24 5  o 192.2873 1.783158  371.0896       4.846832  383.9661       9.693664  358.2132       9.693664  195.6355 2.477481  188.9391 2.565289  6.696442       3.566317 
1 1 1 18 24 6  o 157.3804 1.941197  249.5472       4.297524  220.0139       8.595049  279.0806       8.595049  147.9976 2.903780  166.7632 2.577023  -18.76559      3.882394 
1 1 1 18 24 7  o 23.53231 7.018376  0.7916492      4.071339  -2.132606      8.142678  3.715904       8.142678  21.45000 9.510983  25.61463 10.32335  -4.164629      14.03675 
1 1 1 18 24 8  o 32.26190 7.226892  10.64687       3.877466  5.945447       7.754931  15.34830       7.754931  27.12099 10.31881  37.40281 10.12097  -10.28183      14.45378 
1 1 1 18 24 9  o 38.16356 7.308453  16.05917       4.103651  12.47251       8.207302  19.64583       8.207302  34.06349 10.77457  42.26363 9.877381  -8.200142      14.61691 
1 1 1 18 24 10 o 81.04745 3.382940  66.80550       3.861310  59.87454       7.722619  73.73647       7.722619  76.77158 5.029608  85.32333 4.525503  -8.551750      6.765881 
1 1 1 18 24 11 o 55.45442 5.000175  31.81137       3.909778  34.54176       7.819556  29.08099       7.819556  57.91624 6.750745  52.99260 7.377970  4.923645       10.00035 
1 1 1 18 24 12 o 50.60749 6.214850  27.95007       4.232900  19.64583       8.465800  36.25430       8.465800  42.04861 10.16437  59.16638 7.154232  -17.11777      12.42970 
1 1 1 18 24 13 f 32.74985 10.71507  11.47084       8.078053  11.47084       8.078053  ?              ?         32.74985 10.71507  ?        ?         ?              ?        
1 1 1 18 24 14 o 36.94642 10.81599  15.34830       8.498112  15.34830       8.498112  ?              ?         36.94642 10.81599  ?        ?         ?              ?        
1 1 1 18 24 15 o 84.33870 3.914380  73.75263       4.588334  58.45279       9.176668  89.05246       9.176668  75.26823 6.095977  93.40916 4.912082  -18.14093      7.828760 
1 1 1 18 24 16 o 30.98897 10.27753  10.30760       7.431809  10.30760       7.431809  ?              ?         30.98897 10.27753  ?        ?         ?              ?        
1 1 1 18 24 17 o 105.1001 4.772684  115.3385       7.092531  117.7780       14.18506  112.8989       14.18506  106.2607 6.674652  103.9395 6.823712  2.321198       9.545367 
1 1 1 18 24 18 o 34.14295 12.13192  12.69870       10.43684  12.69870       10.43684  ?              ?         34.14295 12.13192  ?        ?         ?              ?        
1 1 1 18 24 19 f 72.41689 11.04338  59.61604       15.99454  59.61604       15.99454  ?              ?         72.41689 11.04338  ?        ?         ?              ?        
1 1 1 18 24 20 o 56.74296 15.96131  43.78305       18.87033  43.78305       18.87033  ?              ?         56.74296 15.96131  ?        ?         ?              ?        
1 1 1 18 24 21 o 65.29782 12.30230  52.08729       15.47755  52.08729       15.47755  ?              ?         65.29782 12.30230  ?        ?         ?              ?        
1 1 1 18 24 22 o 42.30833 15.04739  25.46202       16.05917  25.46202       16.05917  ?              ?         42.30833 15.04739  ?        ?         ?              ?        
1 1 1 18 25 0  o 40.12957 16.10289  23.52329       12.50483  23.52329       12.50483  23.52329       12.50483  40.12957 16.10289  40.12957 16.10289  0.000000       0.000000 
1 1 1 18 25 1  f 25.93493 7.017334  5.266891       3.602812  5.460764       7.205624  5.073017       7.205624  26.12878 9.945083  25.74107 9.902891  0.3877163      14.03467 
1 1 1 18 25 2  o 29.67991 7.550487  8.239614       4.071339  6.559380       8.142678  9.919850       8.142678  28.02126 10.59926  31.33856 10.75617  -3.317303      15.10097 
1 1 1 18 25 3  o 79.79945 3.925597  65.07680       4.410617  71.99161       8.821234  58.16198       8.821234  84.13207 5.242492  75.46684 5.844445  8.665237       7.851194 
1 1 1 18 25 4  o 128.8199 2.438987  167.1996       4.442930  169.7361       8.885859  164.6630       8.885859  129.8044 3.422788  127.8354 3.475509  1.969032       4.877975 
1 1 1 18 25 5  o 84.82390 3.535813  73.70415       4.184432  60.03609       8.368864  87.37223       8.368864  76.76717 5.450809  92.88062 4.505172  -16.11345      7.071626 
1 1 1 18 25 6  o 132.3880 2.465249  176.8770       4.604490  162.8536       9.208981  190.9006       9.208981  127.0917 3.622968  137.6844 3.344235  -10.59273      4.930498 
1 1 1 18 25 7  o 55.97134 5.781188  32.68380       4.572178  31.18129       9.144357  34.18633       9.144357  54.62912 8.369489  57.31357 7.977479  -2.684444      11.56238 
1 1 1 18 25 8  o 27.05918 7.472102  5.476921       4.135963  5.751574       8.271927  5.202266       8.271927  27.29644 10.58766  26.82193 10.54660  0.4745064      14.94420 
1 1 1 18 25 9  o 91.81568 3.529978  85.90202       4.572178  79.03568       9.144357  92.76836       9.144357  88.07648 5.191146  95.55489 4.784871  -7.478409      7.059957 
1 1 1 18 25 10 o 63.92154 4.995457  43.08834       4.378305  31.37516       8.756610  54.80151       8.756610  54.75938 7.995534  73.08369 5.990809  -18.32431      9.990913 
1 1 1 18 25 11 o 81.65427 3.721591  68.13029       4.297524  67.79103       8.595049  68.46958       8.595049  81.44653 5.276498  81.86202 5.249717  -0.4154968     7.443182 
1 1 1 18 25 12 o 68.34451 4.371549  48.48447       4.184432  40.97189       8.368864  55.99707       8.368864  62.84840 6.657977  73.84063 5.666842  -10.99223      8.743097 
1 1 1 18 25 13 o 18.55115 8.708066  -7.496434      8.271927  -7.496434      8.271927  ?              ?         18.55115 8.708066  ?        ?         ?              ?        
1 1 1 18 25 14 o 37.19026 10.20767  15.63911       7.819556  15.63911       7.819556  ?              ?         37.19026 10.20767  ?        ?         ?              ?        
1 1 1 18 25 15 o 108.7292 3.173415  121.5262       4.814519  99.16618       9.629039  143.8863       9.629039  98.44672 4.890483  119.0116 4.045420  -20.56490      6.346829 
1 1 1 18 25 16 o 100.7159 5.774855  104.8531       11.63240  104.8531       11.63240  ?              ?         100.7159 5.774855  ?        ?         ?              ?        
1 1 1 18 25 17 o 60.86504 8.759568  40.13177       10.66303  40.13177       10.66303  ?              ?         60.86504 8.759568  ?        ?         ?              ?        
1 1 1 18 25 18 o 36.22393 11.67065  15.47755       9.596727  15.47755       9.596727  ?              ?         36.22393 11.67065  ?        ?         ?              ?        
1 1 1 18 25 19 o 30.92467 12.96239  7.270248       13.50651  7.270248       13.50651  ?              ?         30.92467 12.96239  ?        ?         ?              ?        
1 1 1 18 25 20 o 54.25454 15.97272  41.81200       18.48259  41.81200       18.48259  ?              ?         54.25454 15.97272  ?        ?         ?              ?        
1 1 1 18 26 0  o 41.55495 15.56261  24.49266       12.02014  24.49266       12.02014  24.49266       12.02014  41.55495 15.56261  41.55495 15.56261  0.000000       0.000000 
1 1 1 18 26 1  o 29.16695 11.29338  6.817877       9.402855  6.817877       9.402855  ?              ?         29.16695 11.29338  ?        ?         ?              ?        
1 1 1 18 26 2  o 47.53719 6.316461  25.00965       4.071339  15.21905       8.142678  34.80025       8.142678  37.05635 10.50463  58.01803 7.017368  -20.96168      12.63292 
1 1 1 18 26 3  o 131.4679 2.679454  175.0514       4.959925  156.3588       9.919850  193.7440       9.919850  124.3587 3.988402  138.5771 3.579181  -14.21838      5.358908 
1 1 1 18 26 4  o 63.20044 4.778762  41.44041       4.232900  47.62820       8.465800  35.25262       8.465800  68.09580 6.216095  58.30507 7.259918  9.790733       9.557524 
1 1 1 18 26 5  o 49.63647 6.022532  26.25368       4.135963  27.30382       8.271927  25.20353       8.271927  51.07354 8.098055  48.19939 8.916561  2.874153       12.04506 
1 1 1 18 26 6  o 98.63338 3.131095  98.76228       4.362149  104.3361       8.724298  93.18842       8.724298  101.4589 4.299424  95.80783 4.553020  5.651085       6.262190 
1 1 1 18 26 7  o 23.40042 10.26796  -0.8078053     9.208981  -0.8078053     9.208981  ?              ?         23.40042 10.26796  ?        ?         ?              ?        
1 1 1 18 26 8  o 57.41473 8.019703  34.70332       9.208981  34.70332       9.208981  ?              ?         57.41473 8.019703  ?        ?         ?              ?        
1 1 1 18 26 9  o 79.43013 4.675146  65.43223       5.250735  64.07513       10.50147  66.78934       10.50147  78.57585 6.682378  80.28441 6.540167  -1.708557      9.350292 
1 1 1 18 26 10 o 34.02143 12.02575  12.24633       10.24297  12.24633       10.24297  ?              ?         34.02143 12.02575  ?        ?         ?              ?        
1 1 1 18 26 11 o 40.86115 10.43871  18.96727       8.562737  18.96727       8.562737  ?              ?         40.86115 10.43871  ?        ?         ?              ?        
1 1 1 18 26 12 o 19.29710 9.052313  -7.625682      8.885859  -7.625682      8.885859  ?              ?         19.29710 9.052313  ?        ?         ?              ?        
1 1 1 18 26 13 o 29.04282 11.32954  7.270248       9.499791  7.270248       9.499791  ?              ?         29.04282 11.32954  ?        ?         ?              ?        
1 1 1 18 26 14 o 108.2559 3.239729  119.6844       4.959925  119.5552       9.919850  119.8137       9.919850  108.1962 4.584194  108.3156 4.579141  -0.1193924     6.479457 
1 1 1 18 26 15 o 78.32449 4.275821  63.84893       4.733739  61.55477       9.467479  66.14310       9.467479  76.85997 6.158914  79.78902 5.932821  -2.929054      8.551642 
1 1 1 18 26 16 o 28.16918 12.16772  3.005036       12.53714  3.005036       12.53714  ?              ?         28.16918 12.16772  ?        ?         ?              ?        
1 1 1 18 26 17 o 54.38092 12.41871  36.44818       13.21570  36.44818       13.21570  ?              ?         54.38092 12.41871  ?        ?         ?              ?        
1 1 1 18 26 18 o 84.98637 7.528052  77.77550       12.79564  77.77550       12.79564  ?              ?         84.98637 7.528052  ?        ?         ?              ?        
1 1 1 18 26 19 o 23.30049 11.32616  -18.09484      16.73773  -18.09484      16.73773  ?              ?         23.30049 11.32616  ?        ?         ?              ?        
1 1 1 18 27 0  o 108.3629 5.744331  120.0076       12.37558  120.0076       12.37558  120.0076       12.37558  108.3629 5.744331  108.3629 5.744331  0.000000       0.000000 
1 1 1 18 27 1  o 67.90162 4.938391  48.03210       4.733739  51.21486       9.467479  44.84935       9.467479  70.24527 6.738873  65.55797 7.220693  4.687302       9.876781 
1 1 1 18 27 2  o 74.54892 4.345848  57.64499       4.539866  48.95301       9.079732  66.33698       9.079732  68.71920 6.606401  80.37864 5.648100  -11.65944      8.691695 
1 1 1 18 27 3  o 55.96600 6.957121  32.60302       7.787243  32.60302       7.787243  ?              ?         55.96600 6.957121  ?        ?         ?              ?        
1 1 1 18 27 4  o 63.85139 5.135641  42.60365       4.636803  41.81200       9.273605  43.39531       9.273605  63.23148 7.333061  64.47131 7.192040  -1.239834      10.27128 
1 1 1 18 27 5  o 23.96925 9.977651  2.455728       7.916492  2.455728       7.916492  ?              ?         23.96925 9.977651  ?        ?         ?              ?        
1 1 1 18 27 6  o 84.11896 4.446129  73.36488       5.266891  65.85229       10.53378  80.87747       10.53378  79.65350 6.612252  88.58442 5.945618  -8.930916      8.892258 
1 1 1 18 27 7  o 25.94752 10.48599  4.329836       8.433488  4.329836       8.433488  ?              ?         25.94752 10.48599  ?        ?         ?              ?        
1 1 1 18 27 8  o 28.22102 11.26311  5.977760       9.564416  5.977760       9.564416  ?              ?         28.22102 11.26311  ?        ?         ?              ?        
1 1 1 18 27 9  o 33.89739 11.91853  12.44020       10.04910  12.44020       10.04910  ?              ?         33.89739 11.91853  ?        ?         ?              ?        
1 1 1 18 27 10 o 78.35228 4.215526  64.09128       4.604490  52.08729       9.208981  76.09526       9.208981  70.69201 6.513453  86.01254 5.353278  -15.32053      8.431052 
1 1 1 18 27 11 o 62.83639 8.150510  42.13512       10.24297  42.13512       10.24297  ?              ?         62.83639 8.150510  ?        ?         ?              ?        
1 1 1 18 27 12 o 64.16385 7.805632  43.81536       10.01679  43.81536       10.01679  ?              ?         64.16385 7.805632  ?        ?         ?              ?        
1 1 1 18 27 13 o 55.51228 8.731098  33.57239       9.693664  33.57239       9.693664  ?              ?         55.51228 8.731098  ?        ?         ?              ?        
1 1 1 18 27 14 o 36.38193 11.98939  15.67142       10.11372  15.67142       10.11372  ?              ?         36.38193 11.98939  ?        ?         ?              ?        
1 1 1 18 27 15 f 24.51216 11.00661  -1.357113      11.24465  -1.357113      11.24465  ?              ?         24.51216 11.00661  ?        ?         ?              ?        
1 1 1 18 27 16 o 62.31436 9.178081  43.29836       11.43852  43.29836       11.43852  ?              ?         62.31436 9.178081  ?        ?         ?              ?        
1 1 1 18 27 17 o 44.83326 12.87086  26.62527       12.14939  26.62527       12.14939  ?              ?         44.83326 12.87086  ?        ?         ?              ?        
1 1 1 18 27 18 o 31.01848 12.42604  9.693664       11.69702  9.693664       11.69702  ?              ?         31.01848 12.42604  ?        ?         ?              ?        
1 1 1 18 28 0  o 74.12122 9.818475  60.13303       14.15275  60.13303       14.15275  60.13303       14.15275  74.12122 9.818475  74.12122 9.818475  0.000000       0.000000 
1 1 1 18 28 1  o 68.28870 7.523415  49.11457       10.27528  49.11457       10.27528  ?              ?         68.28870 7.523415  ?        ?         ?              ?        
1 1 1 18 28 2  o 22.40752 10.07882  -2.714226      9.467479  -2.714226      9.467479  ?              ?         22.40752 10.07882  ?        ?         ?              ?        
1 1 1 18 28 3  o 61.69440 6.913451  39.80865       8.530425  39.80865       8.530425  ?              ?         61.69440 6.913451  ?        ?         ?              ?        
1 1 1 18 28 4  o 25.27925 10.63407  2.649601       9.144357  2.649601       9.144357  ?              ?         25.27925 10.63407  ?        ?         ?              ?        
1 1 1 18 28 5  o 106.0566 3.458027  115.1607       5.186110  113.4159       10.37222  116.9056       10.37222  105.2340 4.928172  106.8792 4.852311  -1.645210      6.916054 
1 1 1 18 28 6  o 43.99475 11.72070  22.81242       10.50147  22.81242       10.50147  ?              ?         43.99475 11.72070  ?        ?         ?              ?        
1 1 1 18 28 7  o 71.53717 7.294701  53.92908       10.43684  53.92908       10.43684  ?              ?         71.53717 7.294701  ?        ?         ?              ?        
1 1 1 18 28 8  o 29.84449 11.76098  7.657995       10.30760  7.657995       10.30760  ?              ?         29.84449 11.76098  ?        ?         ?              ?        
1 1 1 18 28 9  o 45.80313 10.75404  24.42803       9.693664  24.42803       9.693664  ?              ?         45.80313 10.75404  ?        ?         ?              ?        
1 1 1 18 28 10 o 38.13181 12.24196  17.44860       10.56609  17.44860       10.56609  ?              ?         38.13181 12.24196  ?        ?         ?              ?        
1 1 1 18 28 11 f 48.81050 10.62309  27.82081       10.08141  27.82081       10.08141  ?              ?         48.81050 10.62309  ?        ?         ?              ?        
1 1 1 18 28 12 o 27.37541 11.34939  5.073017       10.17835  5.073017       10.17835  ?              ?         27.37541 11.34939  ?        ?         ?              ?        
1 1 1 18 28 13 o 50.00238 10.65556  29.56567       10.33991  29.56567       10.33991  ?              ?         50.00238 10.65556  ?        ?         ?              ?        
1 1 1 18 28 14 o 50.24215 10.64692  30.17961       10.37222  30.17961       10.37222  ?              ?         50.24215 10.64692  ?        ?         ?              ?        
1 1 1 18 28 15 o 22.51896 10.89142  -15.47755      15.02518  -15.47755      15.02518  ?              ?         22.51896 10.89142  ?        ?         ?              ?        
1 1 1 18 29 0  o 28.31977 16.61256  12.89257       15.54217  12.89257       15.54217  12.89257       15.54217  28.31977 16.61256  28.31977 16.61256  0.000000       0.000000 
1 1 1 18 29 1  o 17.22902 8.419674  -15.99454      9.629039  -15.99454      9.629039  ?              ?         17.22902 8.419674  ?        ?         ?              ?        
1 1 1 18 29 2  o 29.60853 11.45104  8.078053       9.661352  8.078053       9.661352  ?              ?         29.60853 11.45104  ?        ?         ?              ?        
1 1 1 18 29 3  o 22.76340 10.40018  -4.394461      10.66303  -4.394461      10.66303  ?              ?         22.76340 10.40018  ?        ?         ?              ?        
1 1 1 18 29 4  o 86.96089 4.614241  79.63345       5.638482  89.50484       11.27696  69.76207       11.27696  92.63666 6.086664  81.28513 6.936670  11.35152       9.228481 
1 1 1 18 29 5  o 23.31084 10.49909  -2.261855      10.30760  -2.261855      10.30760  ?              ?         23.31084 10.49909  ?        ?         ?              ?        
1 1 1 18 29 6  o 27.69589 11.01235  6.365506       9.112044  6.365506       9.112044  ?              ?         27.69589 11.01235  ?        ?         ?              ?        
1 1 1 18 29 7  o 42.01207 11.93592  21.42300       10.50147  21.42300       10.50147  ?              ?         42.01207 11.93592  ?        ?         ?              ?        
1 1 1 18 29 8  o 22.85686 10.10065  -0.4200588     9.079732  -0.4200588     9.079732  ?              ?         22.85686 10.10065  ?        ?         ?              ?        
1 1 1 18 29 9  o 28.57999 11.49988  6.979438       10.08141  6.979438       10.08141  ?              ?         28.57999 11.49988  ?        ?         ?              ?        
1 1 1 18 29 10 o 16.85868 8.404039  -25.91439      11.43852  -25.91439      11.43852  ?              ?         16.85868 8.404039  ?        ?         ?              ?        
1 1 1 18 29 11 o 30.21585 11.90748  9.176668       10.56609  9.176668       10.56609  ?              ?         30.21585 11.90748  ?        ?         ?              ?        
1 1 1 18 29 12 o 36.86924 12.53253  17.54553       11.05078  17.54553       11.05078  ?              ?         36.86924 12.53253  ?        ?         ?              ?        
1 1 1 18 29 13 o 55.30725 11.22848  37.28830       11.98783  37.28830       11.98783  ?              ?         55.30725 11.22848  ?        ?         ?              ?        
1 1 1 18 30 0  o 18.79172 12.98107  -5.977760      15.44524  -5.977760      15.44524  -5.977760      15.44524  18.79172 12.98107  18.79172 12.98107  0.000000       0.000000 
1 1 1 18 30 1  o 35.00954 12.00757  14.57281       10.14603  14.57281       10.14603  ?              ?         35.00954 12.00757  ?        ?         ?              ?        
1 1 1 18 30 2  o 46.36086 12.40331  26.85145       11.72933  26.85145       11.72933  ?              ?         46.36086 12.40331  ?        ?         ?              ?        
1 1 1 18 30 3  o 77.03745 6.249584  62.45951       9.629039  62.45951       9.629039  ?              ?         77.03745 6.249584  ?        ?         ?              ?        
1 1 1 18 30 4  o 19.45351 9.422775  -15.02518      11.40621  -15.02518      11.40621  ?              ?         19.45351 9.422775  ?        ?         ?              ?        
1 1 1 18 30 5  o 33.97964 12.47527  13.28032       11.11540  13.28032       11.11540  ?              ?         33.97964 12.47527  ?        ?         ?              ?        
1 1 1 18 30 6  o 20.77441 9.796108  -8.498112      10.72766  -8.498112      10.72766  ?              ?         20.77441 9.796108  ?        ?         ?              ?        
1 1 1 18 30 7  f 32.89650 12.38718  12.56945       11.08309  12.56945       11.08309  ?              ?         32.89650 12.38718  ?        ?         ?              ?        
1 1 1 18 30 8  o 62.58649 8.699335  44.07386       10.88922  44.07386       10.88922  ?              ?         62.58649 8.699335  ?        ?         ?              ?        
1 1 1 18 30 9  o 48.07340 11.63568  28.98405       11.08309  28.98405       11.08309  ?              ?         48.07340 11.63568  ?        ?         ?              ?        
1 1 1 18 30 10 o 24.80465 10.92395  1.033991       10.50147  1.033991       10.50147  ?              ?         24.80465 10.92395  ?        ?         ?              ?        
1 1 1 18 31 0  o 21.11824 14.16725  0.1292489      16.22073  0.1292489      16.22073  0.1292489      16.22073  21.11824 14.16725  21.11824 14.16725  0.000000       0.000000 
1 1 1 18 31 1  o 40.82460 11.87470  21.19681       10.27528  21.19681       10.27528  ?              ?         40.82460 11.87470  ?        ?         ?              ?        
1 1 1 18 31 2  o 31.91710 11.49778  11.92321       9.402855  11.92321       9.402855  ?              ?         31.91710 11.49778  ?        ?         ?              ?        
1 1 1 18 31 3  o 33.25655 12.81830  12.76332       12.08477  12.76332       12.08477  ?              ?         33.25655 12.81830  ?        ?         ?              ?        
1 1 1 18 31 4  o 62.33917 8.215519  42.84600       10.24297  42.84600       10.24297  ?              ?         62.33917 8.215519  ?        ?         ?              ?        
1 1 1 19 0  1  o 364.1612 4.242610  1327.774       30.89048  1327.774       30.89048  1327.774       30.89048  364.1612 4.242610  364.1612 4.242610  0.000000       0.000000 
1 1 1 19 0  2  o 79.15495 4.084779  63.20269       6.430130  63.20269       6.430130  63.20269       6.430130  79.15495 4.084779  79.15495 4.084779  0.000000       0.000000 
1 1 1 19 0  3  o 119.1798 3.136262  142.3999       7.464121  142.3999       7.464121  142.3999       7.464121  119.1798 3.136262  119.1798 3.136262  0.000000       0.000000 
1 1 1 19 0  4  o 314.4309 3.829236  989.8201       24.07260  989.8201       24.07260  989.8201       24.07260  314.4309 3.829236  314.4309 3.829236  0.000000       0.000000 
1 1 1 19 0  5  o 356.9104 4.387816  1275.654       31.31054  1275.654       31.31054  1275.654       31.31054  356.9104 4.387816  356.9104 4.387816  0.000000       0.000000 
1 1 1 19 0  6  o 95.73131 3.588810  92.08981       6.850189  92.08981       6.850189  92.08981       6.850189  95.73131 3.588810  95.73131 3.588810  0.000000       0.000000 
1 1 1 19 0  7  o 411.4146 4.745190  1695.260       39.03315  1695.260       39.03315  1695.260       39.03315  411.4146 4.745190  411.4146 4.745190  0.000000       0.000000 
1 1 1 19 0  8  o 305.3307 3.774024  933.4352       23.03861  933.4352       23.03861  933.4352       23.03861  305.3307 3.774024  305.3307 3.774024  0.000000       0.000000 
1 1 1 19 0  9  o 371.9386 4.418999  1385.580       32.86152  1385.580       32.86152  1385.580       32.86152  371.9386 4.418999  371.9386 4.418999  0.000000       0.000000 
1 1 1 19 0  10 o 258.3857 3.571826  668.5074       18.45027  668.5074       18.45027  668.5074       18.45027  258.3857 3.571826  258.3857 3.571826  0.000000       0.000000 
1 1 1 19 0  11 o 81.48123 4.914765  67.20940       7.948804  67.20940       7.948804  67.20940       7.948804  81.48123 4.914765  81.48123 4.914765  0.000000       0.000000 
1 1 1 19 0  12 o 22.67125 12.24103  7.464121       7.625682  7.464121       7.625682  7.464121       7.625682  22.67125 12.24103  22.67125 12.24103  0.000000       0.000000 
1 1 1 19 0  13 o 380.5439 4.637665  1451.109       35.28493  1451.109       35.28493  1451.109       35.28493  380.5439 4.637665  380.5439 4.637665  0.000000       0.000000 
1 1 1 19 0  14 o 63.78080 5.789185  41.77969       7.270248  41.77969       7.270248  41.77969       7.270248  63.78080 5.789185  63.78080 5.789185  0.000000       0.000000 
1 1 1 19 0  15 o 155.4152 3.538530  242.1477       10.98615  242.1477       10.98615  242.1477       10.98615  155.4152 3.538530  155.4152 3.538530  0.000000       0.000000 
1 1 1 19 0  16 o 30.15984 13.70907  13.37726       8.885859  13.37726       8.885859  13.37726       8.885859  30.15984 13.70907  30.15984 13.70907  0.000000       0.000000 
1 1 1 19 0  17 o 24.48164 13.09486  8.821234       8.659673  8.821234       8.659673  8.821234       8.659673  24.48164 13.09486  24.48164 13.09486  0.000000       0.000000 
1 1 1 19 0  18 o 172.6950 4.299988  299.3080       14.83131  299.3080       14.83131  299.3080       14.83131  172.6950 4.299988  172.6950 4.299988  0.000000       0.000000 
1 1 1 19 0  19 o 27.40861 12.61004  11.11540       7.528745  11.11540       7.528745  11.11540       7.528745  27.40861 12.61004  27.40861 12.61004  0.000000       0.000000 
1 1 1 19 0  20 o 187.0369 3.613662  350.6845       13.50651  350.6845       13.50651  350.6845       13.50651  187.0369 3.613662  187.0369 3.613662  0.000000       0.000000 
1 1 1 19 0  21 o 198.6388 3.670967  395.5661       14.57281  395.5661       14.57281  395.5661       14.57281  198.6388 3.670967  198.6388 3.670967  0.000000       0.000000 
1 1 1 19 0  22 o 137.3104 4.161863  189.4788       11.40621  189.4788       11.40621  189.4788       11.40621  137.3104 4.161863  137.3104 4.161863  0.000000       0.000000 
1 1 1 19 0  23 o 44.39384 14.41040  25.49434       11.27696  25.49434       11.27696  25.49434       11.27696  44.39384 14.41040  44.39384 14.41040  0.000000       0.000000 
1 1 1 19 0  24 o 17.45576 11.69998  -2.908099      11.01847  -2.908099      11.01847  -2.908099      11.01847  17.45576 11.69998  17.45576 11.69998  0.000000       0.000000 
1 1 1 19 0  25 o 29.47596 15.41517  13.37726       11.79396  13.37726       11.79396  13.37726       11.79396  29.47596 15.41517  29.47596 15.41517  0.000000       0.000000 
1 1 1 19 0  26 o 71.75129 8.701256  54.54301       12.18170  54.54301       12.18170  54.54301       12.18170  71.75129 8.701256  71.75129 8.701256  0.000000       0.000000 
1 1 1 19 0  27 o 56.76932 14.71612  39.38859       14.41125  39.38859       14.41125  39.38859       14.41125  56.76932 14.71612  56.76932 14.71612  0.000000       0.000000 
1 1 1 19 0  28 o 66.55261 13.27197  51.02098       15.70374  51.02098       15.70374  51.02098       15.70374  66.55261 13.27197  66.55261 13.27197  0.000000       0.000000 
1 1 1 19 0  29 o 62.97083 13.54445  46.59421       14.96055  46.59421       14.96055  46.59421       14.96055  62.97083 13.54445  62.97083 13.54445  0.000000       0.000000 
1 1 1 19 0  30 o 43.61788 19.70678  30.95510       18.35334  30.95510       18.35334  30.95510       18.35334  43.61788 19.70678  43.61788 19.70678  0.000000       0.000000 
1 1 1 19 0  31 o 68.17239 16.61945  58.19430       19.61351  58.19430       19.61351  58.19430       19.61351  68.17239 16.61945  68.17239 16.61945  0.000000       0.000000 
1 1 1 19 0  32 o 81.91225 16.82292  82.36383       24.36341  82.36383       24.36341  82.36383       24.36341  81.91225 16.82292  81.91225 16.82292  0.000000       0.000000 
1 1 1 19 1  0  o 52.66264 5.571461  28.69325       5.751574  28.69325       5.751574  28.69325       5.751574  52.66264 5.571461  52.66264 5.571461  0.000000       0.000000 
1 1 1 19 1  1  o 254.2957 1.635448  647.0359       5.880823  635.4197       11.76165  658.6522       11.76165  252.0116 2.333552  256.5797 2.292007  -4.568008      3.270896 
1 1 1 19 1  2  o 254.2353 1.676641  646.8421       6.026228  627.5355       12.05246  666.1487       12.05246  250.4383 2.406273  258.0323 2.335455  -7.593979      3.353282 
1 1 1 19 1  3  o 234.2630 1.570948  549.2107       5.202266  530.5666       10.40453  567.8549       10.40453  230.2837 2.259069  238.2424 2.183603  -7.958664      3.141896 
1 1 1 19 1  4  o 411.6245 2.400839  1696.343       13.97503  1674.774       27.95007  1717.911       27.95007  409.0046 3.416840  414.2444 3.373620  -5.239807      4.801678 
1 1 1 19 1  5  o 56.99094 2.737688  32.61918       2.197231  36.06043       4.394461  29.17793       4.394461  60.01006 3.661438  53.97182 4.071070  6.038242       5.475376 
1 1 1 19 1  6  o 313.5204 1.956736  983.7131       8.675831  987.1705       17.35166  980.2556       17.35166  314.0718 2.762372  312.9690 2.772105  1.102783       3.913472 
1 1 1 19 1  7  o 163.2342 1.483702  266.5758       3.425095  266.3496       6.850189  266.8020       6.850189  163.1649 2.099161  163.3035 2.097380  -0.1385803     2.967403 
1 1 1 19 1  8  o 28.28744 5.119279  8.239614       2.213387  12.79564       4.426773  3.683592       4.426773  35.12449 6.545441  21.45039 7.873074  13.67410       10.23856 
1 1 1 19 1  9  o 167.6056 1.563877  281.4394       3.699748  261.3412       7.399497  301.5376       7.399497  161.6099 2.289308  173.6013 2.131176  -11.99136      3.127753 
1 1 1 19 1  10 o 124.6000 1.671121  155.5025       2.940411  145.8250       5.880823  165.1800       5.880823  120.7166 2.435797  128.4835 2.288553  -7.766861      3.342242 
1 1 1 19 1  11 o 137.6046 1.635586  189.4788       3.182753  191.4822       6.365506  187.4755       6.365506  138.3325 2.300799  136.8766 2.325271  1.455872       3.271171 
1 1 1 19 1  12 o 214.5881 1.666850  460.9337       5.056861  447.6211       10.11372  474.2463       10.11372  211.4862 2.391107  217.6900 2.322964  -6.203781      3.333700 
1 1 1 19 1  13 o 154.1290 1.557074  237.7856       3.392782  230.5153       6.785565  245.0558       6.785565  151.7705 2.235470  156.4875 2.168086  -4.716995      3.114149 
1 1 1 19 1  14 o 134.1856 1.719561  180.8030       3.247378  160.3332       6.494755  201.2728       6.494755  126.5582 2.565916  141.8131 2.289900  -15.25484      3.439123 
1 1 1 19 1  15 o 145.4329 1.839996  211.8712       3.780529  222.8896       7.561058  200.8527       7.561058  149.2211 2.533509  141.6447 2.669022  7.576324       3.679993 
1 1 1 19 1  16 o 250.3608 1.880084  627.4709       6.656316  619.7483       13.31263  635.1935       13.31263  248.8185 2.675169  251.9031 2.642411  -3.084595      3.760168 
1 1 1 19 1  17 o 213.7548 1.822474  457.4440       5.509233  456.2485       11.01847  458.6396       11.01847  213.4751 2.580737  214.0345 2.573993  -0.5593262     3.644948 
1 1 1 19 1  18 o 115.9826 2.702922  136.0021       4.378305  160.5594       8.756610  111.4448       8.756610  126.5692 3.459218  105.3960 4.154149  21.17324       5.405844 
1 1 1 19 1  19 o 40.14275 4.978479  16.91545       2.698070  21.90768       5.396140  11.92321       5.396140  46.64693 5.784024  33.63857 8.104694  13.00837       9.956958 
1 1 1 19 1  20 o 221.1963 1.848991  489.9663       5.783886  486.5250       11.56777  493.4075       11.56777  220.4185 2.624048  221.9742 2.605657  -1.555756      3.697983 
1 1 1 19 1  21 o 65.20602 3.172060  42.71674       2.924255  43.91230       5.848510  41.52119       5.848510  66.12277 4.422464  64.28928 4.548590  1.833496       6.344120 
1 1 1 19 1  22 o 213.8772 1.728025  458.6234       5.218422  488.3991       10.43684  428.8477       10.43684  220.8381 2.363008  206.9163 2.521997  13.92186       3.456049 
1 1 1 19 1  23 o 155.6646 2.048987  243.0040       4.507554  253.4570       9.015107  232.5510       9.015107  159.0221 2.834545  152.3070 2.959518  6.715088       4.097975 
1 1 1 19 1  24 o 55.73373 5.209702  31.84369       4.055182  26.17289       8.110365  37.51448       8.110365  50.64633 8.006865  60.82113 6.667392  -10.17480      10.41940 
1 1 1 19 1  25 o 31.33951 6.909585  7.108687       4.249056  19.19345       8.498112  -4.976081      8.498112  42.16039 10.17896  20.51863 9.346564  21.64176       13.81917 
1 1 1 19 1  26 o 38.02464 7.482826  15.59064       4.249056  19.41964       8.498112  11.76165       8.498112  42.29781 10.15814  33.75147 10.99013  8.546337       14.96565 
1 1 1 19 1  27 o 83.53009 4.213568  71.36152       4.943769  61.97483       9.887537  80.74822       9.887537  77.91134 6.345377  89.14884 5.545522  -11.23750      8.427136 
1 1 1 19 1  28 o 60.88328 6.481475  39.01700       5.573857  36.90055       11.14771  41.13345       11.14771  59.14516 9.424029  62.62140 8.900883  -3.476238      12.96295 
1 1 1 19 1  29 o 65.90502 6.019526  45.64101       5.590013  41.35963       11.18003  49.92237       11.18003  62.65688 8.921627  69.15316 8.083525  -6.496281      12.03905 
1 1 1 19 1  30 o 39.29149 13.49915  17.25472       12.82795  17.25472       12.82795  ?              ?         39.29149 13.49915  ?        ?         ?              ?        
1 1 1 19 1  31 o 83.67067 8.245013  74.18884       13.79731  74.18884       13.79731  ?              ?         83.67067 8.245013  ?        ?         ?              ?        
1 1 1 19 1  32 o 63.76838 12.14205  47.62820       14.92824  47.62820       14.92824  ?              ?         63.76838 12.14205  ?        ?         ?              ?        
1 1 1 19 1  33 o 31.29505 13.87432  2.423416       17.31935  2.423416       17.31935  ?              ?         31.29505 13.87432  ?        ?         ?              ?        
1 1 1 19 1  34 o 40.91781 15.72547  21.97231       18.15946  21.97231       18.15946  ?              ?         40.91781 15.72547  ?        ?         ?              ?        
1 1 1 19 2  0  o 36.07137 8.064837  14.83131       5.073017  14.83131       5.073017  14.83131       5.073017  36.07137 8.064837  36.07137 8.064837  0.000000       0.000000 
1 1 1 19 2  1  o 274.0355 1.777192  751.7597       6.882501  784.5082       13.76500  719.0114       13.76500  280.0107 2.457942  268.0602 2.567520  11.95044       3.554384 
1 1 1 19 2  2  o 486.9920 2.749349  2375.061       18.93496  2366.094       37.86992  2384.027       37.86992  486.0714 3.895509  487.9127 3.880809  -1.841248      5.498697 
1 1 1 19 2  3  o 160.4894 1.410924  257.8515       3.198909  244.1188       6.397818  271.5842       6.397818  156.2110 2.047813  164.7677 1.941466  -8.556763      2.821848 
1 1 1 19 2  4  o 78.21275 2.089036  61.23165       2.310323  62.45951       4.620646  60.00378       4.620646  78.99771 2.924545  77.42780 2.983842  1.569908       4.178071 
1 1 1 19 2  5  o 120.0157 1.580433  144.1286       2.681914  140.8489       5.363828  147.4083       5.363828  118.6494 2.260370  121.3821 2.209481  -2.732712      3.160866 
1 1 1 19 2  6  o 184.0900 1.415353  339.1005       3.683592  348.9719       7.367185  329.2292       7.367185  186.7711 1.972250  181.4088 2.030547  5.362259       2.830705 
1 1 1 19 2  7  f 167.5764 1.466028  280.9870       3.473563  274.2014       6.947125  287.7726       6.947125  165.5518 2.098173  169.6011 2.048079  -4.049240      2.932056 
1 1 1 19 2  8  o 128.3042 1.570536  164.9538       2.843475  152.3521       5.686950  177.5556       5.686950  123.3933 2.304399  133.2151 2.134499  -9.821793      3.141073 
1 1 1 19 2  9  o 203.7084 1.609520  415.2281       4.636803  416.5367       9.273605  413.9195       9.273605  204.0296 2.272613  203.3872 2.279791  0.6424255      3.219040 
1 1 1 19 2  10 o 76.69704 2.108272  59.03442       2.278011  64.97986       4.556022  53.08897       4.556022  80.57297 2.827265  72.82111 3.128229  7.751862       4.216545 
1 1 1 19 2  11 o 161.0949 1.511603  259.7902       3.441251  271.2610       6.882501  248.3194       6.882501  164.6552 2.089974  157.5347 2.184440  7.120529       3.023205 
1 1 1 19 2  12 o 120.4394 1.727192  145.2272       2.940411  139.9442       5.880823  150.5103       5.880823  118.2461 2.486687  122.6326 2.397741  -4.386467      3.454385 
1 1 1 19 2  13 f 186.3720 1.656980  347.9056       4.362149  367.3899       8.724298  328.4213       8.724298  191.5993 2.276705  181.1448 2.408101  10.45450       3.313961 
1 1 1 19 2  14 o 30.23412 5.832117  9.532103       2.568821  10.43684       5.137642  8.627361       5.137642  31.54672 8.101570  28.92152 8.391597  2.625198       11.66423 
1 1 1 19 2  15 o 156.7309 1.757717  245.9767       3.893622  255.8804       7.787243  236.0730       7.787243  159.8904 2.435182  153.5715 2.535381  6.318909       3.515433 
1 1 1 19 2  16 o 92.32001 2.619233  85.57890       3.408938  93.38230       6.817877  77.77550       6.817877  96.54629 3.530885  88.09373 3.869673  8.452560       5.238465 
1 1 1 19 2  17 o 61.81271 3.446571  38.43538       3.005036  35.25262       6.010072  41.61813       6.010072  59.23820 5.072801  64.38723 4.667130  -5.149033      6.893143 
1 1 1 19 2  18 o 84.52934 3.639470  71.86237       4.345993  68.01721       8.691985  75.70752       8.691985  82.25490 5.283567  86.80379 5.006685  -4.548897      7.278941 
1 1 1 19 2  19 o 43.93238 6.453201  20.34054       3.877466  20.67982       7.754931  20.00126       7.754931  44.32226 9.061342  43.54251 9.190610  0.7797508      12.90640 
1 1 1 19 2  20 o 152.6026 1.983991  233.2619       4.281368  236.6223       8.562737  229.9014       8.562737  153.7036 2.785470  151.5015 2.825958  2.202103       3.967982 
1 1 1 19 2  21 o 86.81003 2.882147  75.64288       3.538188  74.80278       7.076375  76.48301       7.076375  86.32615 4.098628  87.29391 4.053189  -0.9677658     5.764294 
1 1 1 19 2  22 o 61.42545 4.305622  38.25766       3.715904  43.23375       7.431809  33.28158       7.431809  65.47596 5.675220  57.37495 6.476528  8.101009       8.611244 
1 1 1 19 2  23 o 60.77753 4.318061  37.72451       3.651280  45.43098       7.302560  30.01805       7.302560  67.11742 5.440138  54.43763 6.707273  12.67979       8.636122 
1 1 1 19 2  24 o 173.6690 2.114960  302.7977       5.186110  322.5405       10.37222  283.0550       10.37222  179.3531 2.891565  167.9850 3.087245  11.36804       4.229921 
1 1 1 19 2  25 o 56.50414 5.641776  32.71611       4.507554  33.37852       9.015107  32.05371       9.015107  57.09029 7.895483  55.91798 8.061009  1.172302       11.28355 
1 1 1 19 2  26 o 73.28839 4.590026  54.78536       4.749896  51.31179       9.499791  58.25892       9.499791  70.91859 6.697673  75.65818 6.278099  -4.739586      9.180053 
1 1 1 19 2  27 o 102.0989 3.604905  105.9033       5.186110  116.1947       10.37222  95.61184       10.37222  107.1388 4.840553  97.05893 5.343259  10.07987       7.209811 
1 1 1 19 2  28 o 53.37068 10.02570  31.08435       10.30760  31.08435       10.30760  ?              ?         53.37068 10.02570  ?        ?         ?              ?        
1 1 1 19 2  29 o 44.00623 12.67374  22.13387       11.76165  22.13387       11.76165  ?              ?         44.00623 12.67374  ?        ?         ?              ?        
1 1 1 19 2  30 o 142.8137 3.480426  208.2684       7.011751  224.9576       14.02350  191.5791       14.02350  148.6567 4.716741  136.9707 5.119163  11.68604       6.960853 
1 1 1 19 2  31 o 66.99001 10.75627  49.47000       14.41125  49.47000       14.41125  ?              ?         66.99001 10.75627  ?        ?         ?              ?        
1 1 1 19 2  32 o 35.24161 13.95364  11.92321       14.57281  11.92321       14.57281  ?              ?         35.24161 13.95364  ?        ?         ?              ?        
1 1 1 19 2  33 o 41.56999 15.72811  21.74612       17.93328  21.74612       17.93328  ?              ?         41.56999 15.72811  ?        ?         ?              ?        
1 1 1 19 3  0  o 325.4556 4.007432  1060.519       26.07595  1060.519       26.07595  1060.519       26.07595  325.4556 4.007432  325.4556 4.007432  0.000000       0.000000 
1 1 1 19 3  1  o 206.0914 1.447172  424.9864       4.216744  436.4088       8.433488  413.5641       8.433488  208.8626 2.018908  203.3202 2.073943  5.542389       2.894344 
1 1 1 19 3  2  o 223.9759 1.586387  501.9218       5.024549  508.5296       10.04910  495.3139       10.04910  225.4510 2.228666  222.5007 2.258217  2.950241       3.172774 
1 1 1 19 3  3  o 333.3223 2.005086  1111.960       9.451323  1099.682       18.90265  1124.239       18.90265  331.4805 2.851246  335.1642 2.819908  -3.683746      4.010173 
1 1 1 19 3  4  o 163.6856 1.431321  268.1106       3.312002  259.4024       6.624004  276.8188       6.624004  161.0256 2.056817  166.3456 1.991036  -5.320053      2.862643 
1 1 1 19 3  5  o 113.9545 1.648740  130.1698       2.649601  118.9413       5.299203  141.3982       5.299203  109.0277 2.430209  118.8812 2.228781  -9.853485      3.297481 
1 1 1 19 3  6  o 174.4960 1.440470  304.6396       3.554343  299.5665       7.108687  309.7126       7.108687  173.0424 2.054031  175.9496 2.020092  -2.907242      2.880940 
1 1 1 19 3  7  o 174.2662 1.448811  303.8317       3.570500  306.3198       7.140999  301.3437       7.140999  174.9800 2.040518  173.5523 2.057305  1.427719       2.897623 
1 1 1 19 3  8  o 257.4580 1.686212  663.3051       6.139321  669.2505       12.27864  657.3597       12.27864  258.6126 2.373945  256.3033 2.395334  2.309265       3.372423 
1 1 1 19 3  9  o 348.5370 2.102647  1216.668       10.35606  1161.527       20.71213  1271.809       20.71213  340.6267 3.040297  356.4474 2.905356  -15.82065      4.205294 
1 1 1 19 3  10 o 45.25011 3.955728  20.69597       2.504197  17.22241       5.008393  24.16954       5.008393  41.41193 6.047042  49.08829 5.101413  -7.676365      7.911456 
1 1 1 19 3  11 o 157.2330 1.554906  247.3823       3.457407  249.5149       6.914814  245.2497       6.914814  157.9111 2.189464  156.5548 2.208433  1.356323       3.109811 
1 1 1 19 3  12 o 82.81606 2.444660  68.76039       2.859631  64.81830       5.719262  72.70248       5.719262  80.43604 3.555162  85.19608 3.356529  -4.760048      4.889321 
1 1 1 19 3  13 o 110.1919 1.975539  121.8009       3.069660  111.1217       6.139321  132.4801       6.139321  105.3462 2.913878  115.0377 2.668396  -9.691444      3.951079 
1 1 1 19 3  14 o 122.3709 1.951540  149.9448       3.376626  153.4184       6.753253  146.4713       6.753253  123.7902 2.727701  120.9516 2.791716  2.838554       3.903080 
1 1 1 19 3  15 o 94.76050 2.526800  90.13493       3.376626  82.33152       6.753253  97.93832       6.753253  90.64307 3.725190  98.87793 3.414944  -8.234863      5.053601 
1 1 1 19 3  16 o 94.94186 2.410369  90.39342       3.231221  96.25808       6.462442  84.52876       6.462442  98.03042 3.296142  91.85330 3.517806  6.177116       4.820737 
1 1 1 19 3  17 f 62.70680 3.664843  39.79250       3.215065  33.12002       6.430130  46.46496       6.430130  57.38643 5.602484  68.02718 4.726148  -10.64075      7.329686 
1 1 1 19 3  18 o 56.61034 4.684322  32.32837       3.748217  33.54008       7.496434  31.11666       7.496434  57.68056 6.498232  55.54013 6.748665  2.140434       9.368645 
1 1 1 19 3  19 o 60.47190 4.988182  36.94902       4.265213  37.70835       8.530425  36.18968       8.530425  61.09975 6.980736  59.84406 7.127211  1.255692       9.976363 
1 1 1 19 3  20 o 175.2020 1.826385  307.4507       4.523710  316.8212       9.047421  298.0802       9.047421  177.8763 2.543178  172.5278 2.622018  5.348419       3.652771 
1 1 1 19 3  21 o 167.6898 1.948885  281.7302       4.620646  274.5892       9.241293  288.8712       9.241293  165.5606 2.790910  169.8190 2.720924  -4.258469      3.897770 
1 1 1 19 3  22 o 38.43018 6.236648  15.55833       3.538188  8.045741       7.076375  23.07092       7.076375  29.17854 10.02599  47.68181 7.420414  -18.50327      12.47330 
1 1 1 19 3  23 o 19.95688 6.456648  -5.428452      4.103651  -3.877466      8.207302  -6.979438      8.207302  20.76269 9.359051  19.15107 8.897267  1.611618       12.91330 
1 1 1 19 3  24 o 139.2966 2.389434  194.9234       4.701427  205.8934       9.402855  183.9534       9.402855  143.2342 3.282336  135.3589 3.473304  7.875290       4.778867 
1 1 1 19 3  25 o 46.87910 6.803827  23.53945       4.362149  22.42468       8.724298  24.65422       8.724298  45.67745 9.831428  48.08075 9.408044  -2.403301      13.60765 
1 1 1 19 3  26 o 27.34833 6.018929  2.843475       3.586656  -10.66303      7.173312  16.34998       7.173312  15.78531 7.612504  38.91135 9.325223  -23.12604      12.03786 
1 1 1 19 3  27 f 60.36068 5.436492  37.74067       4.604490  43.00756       9.208981  32.47377       9.208981  64.72353 7.114090  55.99783 8.222623  8.725704       10.87298 
1 1 1 19 3  28 o 65.44026 6.626575  47.15968       5.638482  64.17206       11.27696  30.14730       11.27696  78.84519 7.151332  52.03533 11.15815  26.80986       13.25315 
1 1 1 19 3  29 o 30.59567 12.50430  5.686950       12.14939  5.686950       12.14939  ?              ?         30.59567 12.50430  ?        ?         ?              ?        
1 1 1 19 3  30 o 72.06461 9.348689  55.67395       13.47419  55.67395       13.47419  ?              ?         72.06461 9.348689  ?        ?         ?              ?        
1 1 1 19 3  31 o 51.56577 13.99389  32.37684       14.79899  32.37684       14.79899  ?              ?         51.56577 13.99389  ?        ?         ?              ?        
1 1 1 19 3  32 o 46.78593 15.46834  27.91775       16.83466  27.91775       16.83466  ?              ?         46.78593 15.46834  ?        ?         ?              ?        
1 1 1 19 3  33 o 32.79094 14.14499  6.430130       16.89929  6.430130       16.89929  ?              ?         32.79094 14.14499  ?        ?         ?              ?        
1 1 1 19 4  0  o 134.8296 3.010975  182.1440       8.110365  182.1440       8.110365  182.1440       8.110365  134.8296 3.010975  134.8296 3.010975  0.000000       0.000000 
1 1 1 19 4  1  o 119.3950 1.560520  142.6746       2.633445  148.2161       5.266891  137.1330       5.266891  121.7156 2.163604  117.0743 2.249380  4.641350       3.121040 
1 1 1 19 4  2  o 110.9479 1.679255  123.2065       2.633445  127.7948       5.266891  118.6181       5.266891  113.0157 2.330160  108.8801 2.418666  4.135574       3.358510 
1 1 1 19 4  3  o 174.2294 1.436436  303.7510       3.538188  294.7843       7.076375  312.7176       7.076375  171.6562 2.061206  176.8027 2.001207  -5.146454      2.872873 
1 1 1 19 4  4  o 355.0293 2.156017  1261.679       10.82459  1275.589       21.64918  1247.768       21.64918  356.9883 3.032197  353.0703 3.065847  3.918091       4.312034 
1 1 1 19 4  5  o 88.59101 1.882978  78.90643       2.342635  68.17876       4.685271  89.63408       4.685271  82.53642 2.838305  94.64561 2.475166  -12.10919      3.765956 
1 1 1 19 4  6  o 94.82709 1.854660  90.74886       2.455728  107.3089       4.911457  74.18884       4.911457  103.5588 2.371338  86.09540 2.852334  17.46337       3.709319 
1 1 1 19 4  7  o 98.16634 1.734927  96.46812       2.407260  100.1356       4.814519  92.80067       4.814519  100.0343 2.406434  96.29837 2.499793  3.735939       3.469855 
1 1 1 19 4  8  o 56.95928 2.768222  32.50608       2.229543  31.85984       4.459085  33.15233       4.459085  56.39199 3.953651  57.52656 3.875676  -1.134567      5.536445 
1 1 1 19 4  9  o 149.2502 1.523356  222.8896       3.215065  226.4440       6.430130  219.3353       6.430130  150.4409 2.137095  148.0594 2.171470  2.381470       3.046713 
1 1 1 19 4  10 o 208.0560 1.652766  433.1614       4.862988  431.1742       9.725976  435.1485       9.725976  207.5784 2.342724  208.5335 2.331993  -0.9551239     3.305533 
1 1 1 19 4  11 o 78.79433 2.390040  62.39489       2.649601  69.66513       5.299203  55.12463       5.299203  83.40775 3.176685  74.18089 3.571811  9.226860       4.780080 
1 1 1 19 4  12 o 348.3104 2.240172  1215.020       11.03462  1208.089       22.06924  1221.951       22.06924  347.3155 3.177118  349.3053 3.159019  -1.989868      4.480344 
1 1 1 19 4  13 o 239.4056 1.765975  573.7841       5.977760  587.6622       11.95552  559.9061       11.95552  242.3041 2.467049  236.5072 2.527517  5.796875       3.531950 
1 1 1 19 4  14 o 70.74708 3.027263  50.45553       3.005036  57.70961       6.010072  43.20143       6.010072  75.87386 3.960568  65.62030 4.579431  10.25356       6.054526 
1 1 1 19 4  15 o 103.4145 2.311552  107.1958       3.376626  113.2220       6.753253  101.1695       6.753253  106.3281 3.175666  100.5009 3.359798  5.827263       4.623105 
1 1 1 19 4  16 o 102.5829 2.298038  105.5317       3.328158  112.6404       6.656316  98.42301       6.656316  106.0478 3.138358  99.11805 3.357772  6.929703       4.596077 
1 1 1 19 4  17 o 175.4165 1.745571  308.0807       4.329836  313.5577       8.659673  302.6039       8.659673  176.9777 2.446544  173.8554 2.490481  3.122238       3.491142 
1 1 1 19 4  18 o 105.2856 2.381283  111.2510       3.538188  102.9467       7.076375  119.5552       7.076375  101.3419 3.491335  109.2293 3.239229  -7.887352      4.762566 
1 1 1 19 4  19 o 107.7158 3.111851  116.5986       4.733739  123.6912       9.467479  109.5061       9.467479  111.0080 4.264322  104.4235 4.533212  6.584496       6.223701 
1 1 1 19 4  20 o 32.39192 6.317436  10.63072       3.247378  16.80235       6.494755  4.459085       6.494755  39.95809 8.393581  24.82575 9.443928  15.13234       12.63487 
1 1 1 19 4  21 o 77.35608 3.166605  60.19765       3.457407  55.86781       6.914814  64.52749       6.914814  74.55743 4.637240  80.15472 4.313416  -5.597282      6.333211 
1 1 1 19 4  22 o 170.9468 1.872401  292.9102       4.523710  305.0273       9.047421  280.7931       9.047421  174.4909 2.592519  167.4027 2.702292  7.088211       3.744801 
1 1 1 19 4  23 o 94.37881 2.856982  89.52098       3.812841  87.98615       7.625682  91.05581       7.625682  93.56570 4.075042  95.19194 4.005424  -1.626244      5.713964 
1 1 1 19 4  24 o 97.50278 2.754420  95.59568       3.796685  92.63913       7.593370  98.55226       7.593370  95.98663 3.955431  99.01892 3.834302  -3.032295      5.508840 
1 1 1 19 4  25 o 40.56550 7.060102  17.78787       4.055182  20.90600       8.110365  14.66974       8.110365  44.15051 9.458672  36.98048 10.48397  7.170025       14.12020 
1 1 1 19 4  26 o 155.7417 2.476165  245.1851       5.412295  279.7915       10.82459  210.5787       10.82459  166.8519 3.243773  144.6315 3.742127  22.22037       4.952331 
1 1 1 19 4  27 f 67.82603 4.595911  48.85607       4.135963  29.95342       8.271927  67.75871       8.271927  53.89138 7.674629  81.76069 5.058621  -27.86931      9.191821 
1 1 1 19 4  28 o 59.80605 7.123802  40.32565       5.573857  58.03273       11.14771  22.61855       11.14771  74.88390 7.443331  44.72819 12.14871  30.15571       14.24760 
1 1 1 19 4  29 o 101.6645 4.247707  106.1456       6.090852  97.42132       12.18170  114.8699       12.18170  97.37376 6.255128  105.9552 5.748517  -8.581451      8.495415 
1 1 1 19 4  30 o 24.08662 11.07563  -6.462442      12.31095  -6.462442      12.31095  ?              ?         24.08662 11.07563  ?        ?         ?              ?        
1 1 1 19 4  31 o 102.9058 4.671438  110.7017       6.737096  94.25473       13.47419  127.1486       13.47419  94.91451 7.098068  110.8970 6.075093  -15.98250      9.342875 
1 1 1 19 4  32 o 77.70171 9.564537  65.98154       14.86362  65.98154       14.86362  ?              ?         77.70171 9.564537  ?        ?         ?              ?        
1 1 1 19 4  33 o 45.55983 15.61593  27.69157       17.15779  27.69157       17.15779  ?              ?         45.55983 15.61593  ?        ?         ?              ?        
1 1 1 19 5  0  o 30.21304 11.83905  12.60176       6.817877  12.60176       6.817877  12.60176       6.817877  30.21304 11.83905  30.21304 11.83905  0.000000       0.000000 
1 1 1 19 5  1  o 132.6658 1.542665  176.1824       2.891943  167.9589       5.783886  184.4058       5.783886  129.5665 2.232015  135.7651 2.130108  -6.198624      3.085329 
1 1 1 19 5  2  o 127.9343 1.486467  164.0491       2.681914  178.1695       5.363828  149.9287       5.363828  133.4530 2.009632  122.4157 2.190825  11.03725       2.972934 
1 1 1 19 5  3  o 304.2256 1.870230  926.2459       8.045742  940.7054       16.09148  911.7861       16.09148  306.6021 2.624164  301.8491 2.665484  4.752960       3.740461 
1 1 1 19 5  4  o 54.67584 3.023906  30.05036       2.326479  33.50777       4.652959  26.59295       4.652959  57.83758 4.022436  51.51411 4.516198  6.323467       6.047812 
1 1 1 19 5  5  o 52.81546 2.863610  27.99854       2.132606  25.52665       4.265213  30.47042       4.265213  50.47535 4.225045  55.15558 3.866528  -4.680233      5.727220 
1 1 1 19 5  6  o 77.01225 1.975948  59.42216       2.148762  63.20269       4.297524  55.64163       4.297524  79.46675 2.703977  74.55775 2.882011  4.909004       3.951895 
1 1 1 19 5  7  o 226.1904 1.601380  512.0032       5.121486  523.8779       10.24297  500.1284       10.24297  228.8154 2.238261  223.5655 2.290821  5.249878       3.202761 
1 1 1 19 5  8  o 247.3560 1.653661  612.3003       5.783886  624.4658       11.56777  600.1348       11.56777  249.8152 2.315266  244.8969 2.361763  4.918243       3.307323 
1 1 1 19 5  9  o 102.2570 1.748583  104.8693       2.520353  95.06255       5.040706  114.6760       5.040706  97.46185 2.585989  107.0521 2.354322  -9.590302      3.497167 
1 1 1 19 5  10 o 193.2126 1.608349  373.5776       4.394461  368.9409       8.788922  378.2144       8.788922  192.0127 2.288630  194.4126 2.260379  -2.399857      3.216697 
1 1 1 19 5  11 o 91.64400 2.007289  84.09254       2.601133  85.78893       5.202266  82.39615       5.202266  92.56953 2.809924  90.71847 2.867259  1.851067       4.014579 
1 1 1 19 5  12 o 119.1239 1.767396  142.1899       2.972723  151.4473       5.945447  132.9324       5.945447  123.0095 2.416661  115.2383 2.579633  7.771278       3.534792 
1 1 1 19 5  13 o 137.6864 1.629651  189.9958       3.166597  175.8431       6.333194  204.1486       6.333194  132.5470 2.389038  142.8259 2.217102  -10.27896      3.259301 
1 1 1 19 5  14 o 59.60420 3.431109  35.65653       2.891943  35.12337       5.783886  36.18968       5.783886  59.15696 4.888594  60.05145 4.815776  -0.8944893     6.862219 
1 1 1 19 5  15 o 295.3075 2.005278  873.4799       8.368864  910.7521       16.73773  836.2077       16.73773  301.6182 2.774655  288.9967 2.895833  12.62146       4.010556 
1 1 1 19 5  16 o 139.5979 1.882465  195.1334       3.715904  198.7524       7.431809  191.5145       7.431809  140.8941 2.637374  138.3017 2.686811  2.592422       3.764930 
1 1 1 19 5  17 o 201.7374 2.350397  407.8609       6.704784  400.1868       13.40957  415.5351       13.40957  199.8354 3.355153  203.6394 3.292478  -3.804016      4.700794 
1 1 1 19 5  18 o 54.32236 4.889045  31.43978       3.408938  18.96727       6.817877  43.91230       6.817877  42.55519 8.306951  66.08952 5.158063  -23.53432      9.778090 
1 1 1 19 5  19 o 97.81030 3.159114  96.40348       4.345993  107.9551       8.691985  84.85188       8.691985  103.7154 4.190306  91.90518 4.728779  11.81023       6.318229 
1 1 1 19 5  20 o 112.4241 2.307890  126.7285       3.667436  122.0109       7.334872  131.4461       7.334872  110.3260 3.324183  114.5222 3.202380  -4.196236      4.615781 
1 1 1 19 5  21 o 128.8601 2.128127  166.4402       3.877466  170.1884       7.754931  162.6920       7.754931  130.3145 2.975469  127.4057 3.043401  2.908752       4.256254 
1 1 1 19 5  22 o 78.41013 3.199305  62.12024       3.522031  70.66682       7.044063  53.57365       7.044063  83.86005 4.199892  72.96021 4.827331  10.89984       6.398611 
1 1 1 19 5  23 o 54.41282 4.777089  30.40580       3.602812  23.55560       7.205624  37.25598       7.205624  48.11818 7.487424  60.70747 5.934710  -12.58929      9.554177 
1 1 1 19 5  24 o 122.2400 2.161245  150.0579       3.732061  158.2006       7.464121  141.9153       7.464121  125.5706 2.972081  118.9094 3.138575  6.661224       4.322490 
1 1 1 19 5  25 o 133.5922 2.536522  179.6559       4.782208  192.9686       9.564416  166.3433       9.564416  138.5748 3.450994  128.6097 3.718389  9.965118       5.073044 
1 1 1 19 5  26 o 90.04918 3.715203  82.34766       4.717583  89.47252       9.435166  75.22284       9.435166  94.00526 5.018425  86.09309 5.479630  7.912170       7.430406 
1 1 1 19 5  27 o 29.87789 7.745564  7.932648       4.329836  5.783886       8.659673  10.08141       8.659673  27.87222 10.82843  31.88355 11.07791  -4.011328      15.49113 
1 1 1 19 5  28 o 85.57647 4.526205  75.12590       5.476921  76.61227       10.95384  73.63953       10.95384  86.44491 6.335735  84.70803 6.465645  1.736877       9.052409 
1 1 1 19 5  29 o 66.35839 9.227417  46.72346       12.24633  46.72346       12.24633  ?              ?         66.35839 9.227417  ?        ?         ?              ?        
1 1 1 19 5  30 o 42.94464 12.58765  21.55225       11.50315  21.55225       11.50315  ?              ?         42.94464 12.58765  ?        ?         ?              ?        
1 1 1 19 5  31 o 26.22005 12.07620  -6.656316      14.70206  -6.656316      14.70206  ?              ?         26.22005 12.07620  ?        ?         ?              ?        
1 1 1 19 5  32 o 37.47552 14.51759  15.02518       15.54217  15.02518       15.54217  ?              ?         37.47552 14.51759  ?        ?         ?              ?        
1 1 1 19 5  33 o 46.31362 15.66016  29.04868       17.25472  29.04868       17.25472  ?              ?         46.31362 15.66016  ?        ?         ?              ?        
1 1 1 19 6  0  o 290.5616 3.682247  845.2551       21.39068  845.2551       21.39068  845.2551       21.39068  290.5616 3.682247  290.5616 3.682247  0.000000       0.000000 
1 1 1 19 6  1  o 235.1581 1.676028  553.3143       5.573857  554.2191       11.14771  552.4096       11.14771  235.3505 2.368322  234.9658 2.372200  0.3847504      3.352056 
1 1 1 19 6  2  o 135.7204 1.523987  184.3250       2.924255  189.4465       5.848510  179.2035       5.848510  137.6071 2.125076  133.8336 2.184994  3.773560       3.047974 
1 1 1 19 6  3  o 129.1653 1.558928  167.0865       2.843475  177.5233       5.686950  156.6496       5.686950  133.2054 2.134654  125.1252 2.272504  8.080223       3.117856 
1 1 1 19 6  4  o 164.2079 1.483962  270.8733       3.425095  236.4285       6.850189  305.3181       6.850189  153.7198 2.228142  174.6961 1.960601  -20.97633      2.967924 
1 1 1 19 6  5  o 203.1062 1.485037  412.7562       4.265213  406.7138       8.530425  418.7986       8.530425  201.6187 2.115484  204.5937 2.084723  -2.974991      2.970075 
1 1 1 19 6  6  o 369.8337 2.214808  1369.376       11.58393  1364.868       23.16786  1373.883       23.16786  369.2244 3.137368  370.4431 3.127046  -1.218781      4.429616 
1 1 1 19 6  7  o 93.96685 1.896652  88.37390       2.520353  87.50146       5.040706  89.24634       5.040706  93.50262 2.695489  94.43108 2.668987  -0.9284515     3.793303 
1 1 1 19 6  8  o 385.9511 2.326911  1491.613       12.69870  1461.223       25.39740  1522.002       25.39740  382.0141 3.324144  389.8881 3.257012  -7.873962      4.653822 
1 1 1 19 6  9  f 262.5322 1.723263  689.7689       6.397818  682.6925       12.79564  696.8452       12.79564  261.1845 2.449540  263.8799 2.424519  -2.695435      3.446525 
1 1 1 19 6  10 o 69.51878 2.566593  48.66219       2.504197  55.54469       5.008393  41.77969       5.008393  74.46889 3.362742  64.56869 3.878345  9.900200       5.133186 
1 1 1 19 6  11 o 105.3372 1.991178  111.3317       2.956567  100.9757       5.913135  121.6878       5.913135  100.4216 2.944155  110.2529 2.681623  -9.831337      3.982355 
1 1 1 19 6  12 o 206.8966 1.723181  428.5245       5.040706  439.5431       10.08141  417.5061       10.08141  209.5594 2.405382  204.2338 2.468105  5.325607       3.446361 
1 1 1 19 6  13 o 111.6860 1.894004  124.9513       2.988880  131.0260       5.977760  118.8766       5.977760  114.4056 2.612530  108.9665 2.742935  5.439079       3.788008 
1 1 1 19 6  14 o 88.80205 2.330138  79.01952       2.924255  82.42847       5.848510  75.61058       5.848510  90.72145 3.223334  86.88265 3.365753  3.838799       4.660276 
1 1 1 19 6  15 o 60.70875 3.465083  37.95069       2.859631  26.01133       5.719262  49.89006       5.719262  50.87544 5.620848  70.54206 4.053796  -19.66662      6.930165 
1 1 1 19 6  16 o 201.6754 1.801352  407.2147       5.137642  405.5506       10.27528  408.8788       10.27528  201.2629 2.552702  202.0880 2.542279  -0.8251190     3.602704 
1 1 1 19 6  17 o 255.6486 2.194131  654.7747       7.932648  652.0281       15.86530  657.5212       15.86530  255.1115 3.109484  256.1858 3.096444  -1.074341      4.388263 
1 1 1 19 6  18 o 165.0004 2.002690  272.8605       4.669115  259.7256       9.338230  285.9954       9.338230  161.0201 2.899710  168.9806 2.763107  -7.960541      4.005381 
1 1 1 19 6  19 o 146.0739 2.396104  214.0523       4.943769  201.8221       9.887537  226.2824       9.887537  141.8876 3.484285  150.2602 3.290138  -8.372589      4.792207 
1 1 1 19 6  20 o 138.3820 1.867329  192.4677       3.635124  215.1994       7.270248  169.7361       7.270248  146.5954 2.479699  130.1686 2.792627  16.42674       3.734659 
1 1 1 19 6  21 o 126.4537 2.087494  160.3009       3.732061  164.6954       7.464121  155.9064       7.464121  128.1913 2.911323  124.7161 2.992445  3.475166       4.174988 
1 1 1 19 6  22 o 157.5253 1.958359  248.7071       4.362149  253.3601       8.724298  244.0541       8.724298  159.0022 2.743452  156.0484 2.795382  2.953766       3.916719 
1 1 1 19 6  23 o 49.23557 5.606105  25.26815       3.764373  20.87369       7.528745  29.66261       7.528745  44.42217 8.786694  54.04896 6.964746  -9.626789      11.21221 
1 1 1 19 6  24 o 71.07428 3.408028  50.97252       3.425095  50.01931       6.850189  51.92573       6.850189  70.40370 4.864936  71.74485 4.773994  -1.341148      6.816056 
1 1 1 19 6  25 o 31.42451 7.551253  8.514269       4.394461  15.73605       8.788922  1.292489       8.788922  38.16169 10.94431  24.68732 10.40711  13.47437       15.10251 
1 1 1 19 6  26 o 62.44493 5.052357  40.47105       4.378305  49.21151       8.756610  31.73059       8.756610  69.44347 6.304848  55.44640 7.896464  13.99707       10.10471 
1 1 1 19 6  27 o 71.71053 4.906718  52.89509       4.976081  52.73353       9.952163  53.05666       9.952163  71.59788 6.950039  71.82317 6.928239  -0.2252960     9.813437 
1 1 1 19 6  28 o 30.59297 11.70187  7.884180       10.01679  7.884180       10.01679  ?              ?         30.59297 11.70187  ?        ?         ?              ?        
1 1 1 19 6  29 o 39.86306 12.17470  18.03021       10.59841  18.03021       10.59841  ?              ?         39.86306 12.17470  ?        ?         ?              ?        
1 1 1 19 6  30 o 35.87012 12.72140  13.86194       11.47084  13.86194       11.47084  ?              ?         35.87012 12.72140  ?        ?         ?              ?        
1 1 1 19 6  31 o 88.14659 8.082948  82.68695       14.24969  82.68695       14.24969  ?              ?         88.14659 8.082948  ?        ?         ?              ?        
1 1 1 19 6  32 o 38.47015 14.74477  16.83466       15.92992  16.83466       15.92992  ?              ?         38.47015 14.74477  ?        ?         ?              ?        
1 1 1 19 6  33 o 70.10142 12.57906  60.13303       16.99622  60.13303       16.99622  ?              ?         70.10142 12.57906  ?        ?         ?              ?        
1 1 1 19 7  0  o 276.4508 3.455082  765.1209       19.09652  765.1209       19.09652  765.1209       19.09652  276.4508 3.455082  276.4508 3.455082  0.000000       0.000000 
1 1 1 19 7  1  o 160.2279 1.498605  257.0114       3.392782  269.4839       6.785565  244.5388       6.785565  164.1200 2.067257  156.3358 2.170189  7.784241       2.997211 
1 1 1 19 7  2  o 62.66267 2.461501  39.32396       2.181074  38.61309       4.362149  40.03483       4.362149  62.09544 3.512455  63.22989 3.449436  -1.134441      4.923002 
1 1 1 19 7  3  o 99.71238 1.741707  99.50546       2.455728  101.3957       4.911457  97.61520       4.911457  100.6602 2.439621  98.76453 2.486448  1.895706       3.483414 
1 1 1 19 7  4  o 222.8961 1.584178  497.2204       4.992237  483.3907       9.984474  511.0500       9.984474  219.7938 2.271327  225.9983 2.208971  -6.204498      3.168356 
1 1 1 19 7  5  o 318.9117 1.985400  1018.287       8.950483  1052.764       17.90097  983.8100       17.90097  324.3172 2.759793  313.5063 2.854961  10.81088       3.970801 
1 1 1 19 7  6  f 90.15027 2.004479  81.74991       2.536509  93.22074       5.073017  70.27907       5.073017  96.51234 2.628170  83.78821 3.027286  12.72413       4.008957 
1 1 1 19 7  7  o 29.81411 5.248345  8.643517       2.584977  1.680235       5.169954  15.60680       5.169954  20.22198 8.194469  39.40625 6.559816  -19.18427      10.49669 
1 1 1 19 7  8  o 236.6671 1.684660  560.5199       5.638482  562.9434       11.27696  558.0966       11.27696  237.1791 2.377310  236.1551 2.387618  1.023956       3.369320 
1 1 1 19 7  9  o 99.12524 1.845081  98.39069       2.584977  94.48091       5.169954  102.3005       5.169954  97.15310 2.660725  101.0974 2.556918  -3.944275      3.690161 
1 1 1 19 7  10 o 138.3503 1.544752  191.5953       3.021192  197.8800       6.042384  185.3105       6.042384  140.6216 2.148455  136.0790 2.220175  4.542648       3.089504 
1 1 1 19 7  11 o 121.4702 1.778796  147.7637       3.053504  141.3013       6.107008  154.2262       6.107008  118.8102 2.570070  124.1303 2.459918  -5.320175      3.557592 
1 1 1 19 7  12 o 63.86875 2.937142  41.10113       2.633445  46.82039       5.266891  35.38188       5.266891  68.34611 3.853102  59.39140 4.434052  8.954712       5.874284 
1 1 1 19 7  13 o 122.7500 1.926617  150.8495       3.344314  152.7075       6.688628  148.9916       6.688628  123.5068 2.707798  121.9932 2.741394  1.513603       3.853234 
1 1 1 19 7  14 o 109.0390 2.023327  119.0867       3.118129  123.9173       6.236257  114.2560       6.236257  111.2541 2.802709  106.8239 2.918943  4.430222       4.046654 
1 1 1 19 7  15 o 220.1599 1.624237  485.1678       5.056861  479.6102       10.11372  490.7256       10.11372  218.8977 2.310148  221.4221 2.283811  -2.524399      3.248473 
1 1 1 19 7  16 f 68.64183 3.112311  47.28893       3.021192  46.94965       6.042384  47.62820       6.042384  68.39470 4.417290  68.88897 4.385597  -0.4942703     6.224621 
1 1 1 19 7  17 o 97.67329 2.350955  95.61184       3.247378  95.25640       6.494755  95.96727       6.494755  97.49133 3.330940  97.85524 3.318552  -0.3639069     4.701909 
1 1 1 19 7  18 o 58.30260 4.143864  34.49329       3.376626  40.51952       6.753253  28.46706       6.753253  63.47067 5.319979  53.13454 6.354861  10.33612       8.287727 
1 1 1 19 7  19 o 208.1456 2.162742  434.1469       6.365506  426.2627       12.73101  442.0311       12.73101  206.2517 3.086281  210.0395 3.030624  -3.787827      4.325484 
1 1 1 19 7  20 o 227.5546 1.656870  518.5142       5.331515  526.4629       10.66303  510.5653       10.66303  229.3012 2.325114  225.8081 2.361083  3.493164       3.313739 
1 1 1 19 7  21 o 152.7833 1.967422  233.9889       4.249056  242.0831       8.498112  225.8947       8.498112  155.4322 2.733704  150.1343 2.830169  5.297852       3.934844 
1 1 1 19 7  22 o 140.6322 1.764840  198.3001       3.505875  209.3508       7.011751  187.2493       7.011751  144.5611 2.425185  136.7032 2.564589  7.857941       3.529680 
1 1 1 19 7  23 o 74.98283 2.997274  56.70794       3.166597  62.29795       6.333194  51.11792       6.333194  78.71037 4.023101  71.25530 4.444016  7.455063       5.994549 
1 1 1 19 7  24 o 68.74607 4.104202  48.37139       3.925934  58.19430       7.851868  38.54847       7.851868  75.89042 5.173162  61.60172 6.373091  14.28870       8.208404 
1 1 1 19 7  25 o 82.25102 4.034841  71.65234       4.378305  100.6525       8.756610  42.65212       8.756610  99.88011 4.383561  64.62193 6.775261  35.25818       8.069682 
1 1 1 19 7  26 o 35.28333 7.324994  12.87642       4.232900  5.493076       8.465800  20.25976       8.465800  27.47678 10.70001  43.08988 10.00660  -15.61310      14.64999 
1 1 1 19 7  27 o 50.07931 6.893807  27.61078       4.733739  36.67436       9.467479  18.54721       9.467479  59.38166 7.971718  40.77695 11.24944  18.60472       13.78761 
1 1 1 19 7  28 o 26.83002 11.23987  2.746538       10.14603  2.746538       10.14603  ?              ?         26.83002 11.23987  ?        ?         ?              ?        
1 1 1 19 7  29 o 64.16788 8.787079  43.75073       11.27696  43.75073       11.27696  ?              ?         64.16788 8.787079  ?        ?         ?              ?        
1 1 1 19 7  30 o 31.17625 12.67164  7.011751       12.40789  7.011751       12.40789  ?              ?         31.17625 12.67164  ?        ?         ?              ?        
1 1 1 19 7  31 o 84.76693 8.271799  76.80613       14.02350  76.80613       14.02350  ?              ?         84.76693 8.271799  ?        ?         ?              ?        
1 1 1 19 7  32 o 35.45874 14.23057  12.69870       15.38061  12.69870       15.38061  ?              ?         35.45874 14.23057  ?        ?         ?              ?        
1 1 1 19 7  33 o 34.83224 14.68018  11.18003       17.48091  11.18003       17.48091  ?              ?         34.83224 14.68018  ?        ?         ?              ?        
1 1 1 19 8  0  o 38.93972 10.76013  18.32102       7.237936  18.32102       7.237936  18.32102       7.237936  38.93972 10.76013  38.93972 10.76013  0.000000       0.000000 
1 1 1 19 8  1  o 310.1426 1.908073  962.7263       8.368864  968.0739       16.73773  957.3785       16.73773  311.0048 2.690912  309.2805 2.705914  1.724243       3.816146 
1 1 1 19 8  2  o 427.1460 2.520478  1827.805       15.21905  1766.056       30.43811  1889.554       30.43811  419.9179 3.624292  434.3740 3.503675  -14.45612      5.040956 
1 1 1 19 8  3  o 164.8572 1.455309  271.9235       3.392782  268.7407       6.785565  275.1062       6.785565  163.8919 2.070134  165.8226 2.046032  -1.930618      2.910619 
1 1 1 19 8  4  o 36.42138 4.744843  13.66807       2.374948  15.96223       4.749896  11.37390       4.749896  39.87103 5.956575  32.97173 7.387377  6.899300       9.489685 
1 1 1 19 8  5  o 243.6251 1.669697  593.9954       5.751574  580.1981       11.50315  607.7927       11.50315  240.7935 2.388592  246.4568 2.333705  -5.663345      3.339394 
1 1 1 19 8  6  o 106.7785 1.769639  114.2883       2.665757  123.4973       5.331515  105.0793       5.331515  111.0906 2.399624  102.4663 2.601595  8.624374       3.539279 
1 1 1 19 8  7  o 116.9206 1.672391  136.8907       2.762694  143.7570       5.525389  130.0243       5.525389  119.8569 2.304994  113.9843 2.423751  5.872658       3.344781 
1 1 1 19 8  8  o 139.6870 1.668591  195.2950       3.295846  198.8494       6.591691  191.7407       6.591691  140.9593 2.338155  138.4148 2.381137  2.544495       3.337182 
1 1 1 19 8  9  o 197.9605 1.617259  392.4156       4.523710  373.5292       9.047421  411.3022       9.047421  193.1902 2.341583  202.7308 2.231388  -9.540543      3.234518 
1 1 1 19 8  10 o 239.1639 1.696846  572.7501       5.735418  596.8066       11.47084  548.6937       11.47084  244.1932 2.348721  234.1347 2.449624  10.05853       3.393692 
1 1 1 19 8  11 o 88.53336 2.117979  78.53484       2.649601  74.83508       5.299203  82.23458       5.299203  86.44389 3.065111  90.62282 2.923769  -4.178932      4.235957 
1 1 1 19 8  12 o 75.23456 2.585140  56.77256       2.746538  60.29459       5.493076  53.25053       5.493076  77.57526 3.540482  72.89385 3.767860  4.681404       5.170279 
1 1 1 19 8  13 o 167.3081 1.761905  280.1954       4.168275  285.4784       8.336551  274.9123       8.336551  168.8869 2.468086  165.7293 2.515111  3.157669       3.523810 
1 1 1 19 8  14 o 123.8037 1.846164  153.4830       3.231221  148.7977       6.462442  158.1683       6.462442  121.9115 2.650465  125.6959 2.570665  -3.784431      3.692327 
1 1 1 19 8  15 o 66.98919 3.138314  45.04323       2.972723  44.17080       5.945447  45.91566       5.945447  66.33802 4.481176  67.64036 4.394897  -1.302338      6.276628 
1 1 1 19 8  16 o 308.5576 2.307400  954.2605       10.06525  925.4218       20.13051  983.0991       20.13051  303.8845 3.312197  313.2308 3.213367  -9.346252      4.614800 
1 1 1 19 8  17 o 139.8166 1.985833  195.8282       3.925934  199.9803       7.851868  191.6761       7.851868  141.3015 2.778410  138.3318 2.838057  2.969681       3.971666 
1 1 1 19 8  18 o 136.8711 2.097356  187.8147       4.055182  198.0739       8.110365  177.5556       8.110365  140.6188 2.883812  133.1234 3.046185  7.495468       4.194713 
1 1 1 19 8  19 o 233.2880 1.846547  545.1394       6.090852  532.3760       12.18170  557.9027       12.18170  230.5524 2.641851  236.0235 2.580613  -5.471085      3.693094 
1 1 1 19 8  20 o 122.2606 2.063634  150.1872       3.554343  135.0327       7.108687  165.3416       7.108687  116.0630 3.062427  128.4582 2.766927  -12.39520      4.127268 
1 1 1 19 8  21 o 66.37003 3.823023  45.07553       3.505875  56.02938       7.011751  34.12170       7.011751  74.62213 4.698171  58.11793 6.032347  16.50420       7.646046 
1 1 1 19 8  22 o 174.5287 1.879310  305.3504       4.636803  314.9471       9.273605  295.7537       9.273605  177.2781 2.615554  171.7794 2.699278  5.498657       3.758620 
1 1 1 19 8  23 f 86.94798 3.147087  76.48302       3.845154  86.33824       7.690307  66.62779       7.690307  92.61530 4.151748  81.28067 4.730711  11.33463       6.294174 
1 1 1 19 8  24 o 108.6813 2.882327  118.9897       4.426773  113.7067       8.853546  124.2728       8.853546  106.2508 4.166344  111.1118 3.984070  -4.861046      5.764654 
1 1 1 19 8  25 o 31.28025 7.376149  8.255769       4.329836  16.73773       8.659673  -0.2261855     8.659673  39.14823 10.74069  23.41228 10.11276  15.73595       14.75230 
1 1 1 19 8  26 o 33.65589 7.763981  11.85858       4.249056  11.08309       8.498112  12.63408       8.498112  32.83303 10.99013  34.47875 10.96972  -1.645725      15.52796 
1 1 1 19 8  27 o 55.10694 6.817623  33.79858       4.992237  47.24046       9.984474  20.35670       9.984474  67.58421 7.386692  42.62968 11.46110  24.95453       13.63525 
1 1 1 19 8  28 o 72.15764 5.657497  54.46223       5.767730  51.82879       11.53546  57.09568       11.53546  70.33285 8.200622  73.98242 7.796082  -3.649574      11.31499 
1 1 1 19 8  29 o 35.72169 11.53464  14.21737       9.370542  14.21737       9.370542  ?              ?         35.72169 11.53464  ?        ?         ?              ?        
1 1 1 19 8  30 o 33.69491 12.83899  11.08309       12.02014  11.08309       12.02014  ?              ?         33.69491 12.83899  ?        ?         ?              ?        
1 1 1 19 8  31 o 32.28886 13.01864  8.691985       12.95720  8.691985       12.95720  ?              ?         32.28886 13.01864  ?        ?         ?              ?        
1 1 1 19 8  32 o 29.30054 12.92850  1.841796       14.79899  1.841796       14.79899  ?              ?         29.30054 12.92850  ?        ?         ?              ?        
1 1 1 19 8  33 o 35.46702 14.47354  13.40957       16.25304  13.40957       16.25304  ?              ?         35.46702 14.47354  ?        ?         ?              ?        
1 1 1 19 9  0  o 363.4556 4.468879  1323.120       32.47377  1323.120       32.47377  1323.120       32.47377  363.4556 4.468879  363.4556 4.468879  0.000000       0.000000 
1 1 1 19 9  1  f 95.54037 2.062475  91.54050       2.778851  99.45699       5.557701  83.62401       5.557701  99.68338 2.787677  91.39736 3.040406  8.286018       4.124949 
1 1 1 19 9  2  o 192.0781 1.481681  369.2479       4.022871  382.5443       8.045741  355.9514       8.045741  195.5393 2.057321  188.6168 2.132827  6.922470       2.963363 
1 1 1 19 9  3  o 347.0155 2.139866  1205.504       10.50147  1207.572       21.00294  1203.436       21.00294  347.3135 3.023628  346.7176 3.028826  0.5959167      4.279733 
1 1 1 19 9  4  o 169.6831 1.535594  288.1603       3.683592  297.1431       7.367185  279.1775       7.367185  172.3300 2.137522  167.0362 2.205266  5.293854       3.071189 
1 1 1 19 9  5  o 154.7818 1.572860  239.8051       3.441251  231.2262       6.882501  248.3840       6.882501  152.0105 2.263824  157.5531 2.184184  -5.542572      3.145721 
1 1 1 19 9  6  o 251.7371 1.765496  634.3050       6.284725  624.0458       12.56945  644.5641       12.56945  249.6994 2.516916  253.7748 2.476498  -4.075333      3.530993 
1 1 1 19 9  7  o 189.8535 1.644541  360.9920       4.410617  380.5409       8.821234  341.4431       8.821234  195.0020 2.261832  184.7051 2.387923  10.29683       3.289082 
1 1 1 19 9  8  o 166.2209 1.576056  276.7541       3.699748  259.9841       7.399497  293.5241       7.399497  161.1764 2.295465  171.2654 2.160243  -10.08902      3.152112 
1 1 1 19 9  9  o 218.2693 1.617297  476.7990       4.992237  475.0541       9.984474  478.5439       9.984474  217.8696 2.291388  218.6690 2.283011  -0.7994080     3.234594 
1 1 1 19 9  10 o 148.2614 1.702887  220.0139       3.570500  220.1431       7.140999  219.8846       7.140999  148.3050 2.407538  148.2178 2.408954  0.8717346E-01  3.405774 
1 1 1 19 9  11 o 84.96870 2.364549  72.55708       2.827319  80.84515       5.654637  64.26899       5.654637  89.84584 3.146855  80.09157 3.530108  9.754272       4.729097 
1 1 1 19 9  12 o 161.2220 1.679458  260.1457       3.828998  257.0437       7.657995  263.2476       7.657995  160.2599 2.389242  162.1840 2.360898  -1.924042      3.358916 
1 1 1 19 9  13 o 152.0023 1.803794  231.2908       3.877466  232.4541       7.754931  230.1276       7.754931  152.3849 2.544521  151.6196 2.557364  0.7652893      3.607589 
1 1 1 19 9  14 o 29.54026 6.392252  8.869703       2.924255  9.693664       5.848510  8.045741       5.848510  30.63645 8.974081  28.44407 9.105461  2.192389       12.78450 
1 1 1 19 9  15 o 213.3285 1.692492  455.6345       5.105330  446.4255       10.21066  464.8435       10.21066  211.1701 2.417639  215.4869 2.369207  -4.316788      3.384984 
1 1 1 19 9  16 o 65.62759 4.248581  43.39530       3.942090  44.55854       7.884180  42.23206       7.884180  66.51382 5.926723  64.74135 6.088984  1.772476       8.497162 
1 1 1 19 9  17 o 293.5851 2.020206  863.5438       8.385019  838.2111       16.77004  888.8766       16.77004  289.2708 2.898675  297.8995 2.814714  -8.628754      4.040412 
1 1 1 19 9  18 o 160.5797 1.788795  258.5139       4.055182  240.9522       8.110365  276.0756       8.110365  155.1114 2.614368  166.0479 2.442177  -10.93643      3.577590 
1 1 1 19 9  19 o 137.5942 2.366349  189.8343       4.604490  191.4822       9.208981  188.1863       9.208981  138.1930 3.331927  136.9953 3.361056  1.197662       4.732699 
1 1 1 19 9  20 o 98.77377 2.635633  98.18066       3.667436  88.27698       7.334872  108.0844       7.334872  93.76045 3.911496  103.7871 3.533615  -10.02664      5.271266 
1 1 1 19 9  21 o 152.2870 2.008758  232.9226       4.313681  253.2955       8.627361  212.5497       8.627361  158.9759 2.713418  145.5980 2.962734  13.37794       4.017516 
1 1 1 19 9  22 o 103.8857 2.702795  108.6821       3.958246  118.6181       7.916492  98.74612       7.916492  108.6678 3.642519  99.10348 3.994054  9.564362       5.405591 
1 1 1 19 9  23 o 80.95474 3.499707  66.15926       4.006714  66.04617       8.013429  66.27236       8.013429  80.88489 4.953601  81.02459 4.945060  -0.1397018     6.999413 
1 1 1 19 9  24 o 21.15354 6.511276  -5.202266      4.087495  4.459085       8.174990  -14.86362      8.174990  26.40703 10.45250  15.90005 7.767375  10.50698       13.02255 
1 1 1 19 9  25 o 52.33355 6.140884  29.63030       4.281368  39.25934       8.562737  20.00126       8.562737  61.88824 6.917903  42.77886 10.14812  19.10938       12.28177 
1 1 1 19 9  26 o 49.35029 7.139705  26.75451       4.895300  34.73563       9.790600  18.77340       9.790600  57.67461 8.487792  41.02597 11.48298  16.64864       14.27941 
1 1 1 19 9  27 o 95.80881 3.801322  93.68929       5.137642  101.2019       10.27528  86.17667       10.27528  99.72942 5.151581  91.88819 5.591188  7.841225       7.602643 
1 1 1 19 9  28 o 56.84847 5.281191  33.89552       4.200588  28.43475       8.401175  39.35628       8.401175  52.04556 8.070983  61.65138 6.813453  -9.605827      10.56238 
1 1 1 19 9  29 o 34.68226 11.58020  13.21570       9.435166  13.21570       9.435166  ?              ?         34.68226 11.58020  ?        ?         ?              ?        
1 1 1 19 9  30 o 53.81802 10.24541  32.69996       10.63072  32.69996       10.63072  ?              ?         53.81802 10.24541  ?        ?         ?              ?        
1 1 1 19 9  31 o 62.11286 8.791680  41.84431       10.92153  41.84431       10.92153  ?              ?         62.11286 8.791680  ?        ?         ?              ?        
1 1 1 19 9  32 o 40.47498 12.70663  20.38901       11.43852  20.38901       11.43852  ?              ?         40.47498 12.70663  ?        ?         ?              ?        
1 1 1 19 10 0  o 176.0679 3.122056  310.4881       10.98615  310.4881       10.98615  310.4881       10.98615  176.0679 3.122056  176.0679 3.122056  0.000000       0.000000 
1 1 1 19 10 1  o 36.25757 4.933781  13.66807       2.439572  13.66807       4.879144  13.66807       4.879144  36.25757 6.977420  36.25757 6.977420  0.000000       9.867561 
1 1 1 19 10 2  o 85.96146 2.073211  73.97881       2.520353  73.80109       5.040706  74.15652       5.040706  85.85809 2.935487  86.06483 2.928435  -0.2067413     4.146422 
1 1 1 19 10 3  o 69.21889 2.558246  47.99979       2.504197  48.43601       5.008393  47.56358       5.008393  69.53399 3.601399  68.90379 3.634338  0.6301956      5.116492 
1 1 1 19 10 4  o 78.46561 2.484390  61.82942       2.746538  67.98489       5.493076  55.67395       5.493076  82.38802 3.333663  74.54321 3.684492  7.844810       4.968781 
1 1 1 19 10 5  o 272.3053 1.778905  742.2115       6.850189  733.7458       13.70038  750.6773       13.70038  270.7508 2.530072  273.8597 2.501350  -3.108948      3.557810 
1 1 1 19 10 6  o 41.12614 4.374668  17.04469       2.536509  15.50986       5.073017  18.57952       5.073017  39.26013 6.460775  42.99214 5.899937  -3.732006      8.749335 
1 1 1 19 10 7  o 318.9796 1.981234  1018.933       8.934327  987.8813       17.86865  1049.985       17.86865  314.1121 2.844312  323.8470 2.758812  -9.734833      3.962468 
1 1 1 19 10 8  o 260.0376 1.827842  676.9570       6.720941  689.8981       13.44188  664.0160       13.44188  262.5259 2.560106  257.5493 2.609574  4.976624       3.655683 
1 1 1 19 10 9  o 108.7890 2.018387  118.5858       3.101973  112.2526       6.203945  124.9190       6.203945  105.8782 2.929755  111.6998 2.777063  -5.821548      4.036774 
1 1 1 19 10 10 o 225.1131 1.738586  507.8026       5.525389  473.4385       11.05078  542.1666       11.05078  217.4805 2.540637  232.7457 2.374002  -15.26524      3.477171 
1 1 1 19 10 11 o 171.1060 1.722570  293.0233       4.168275  292.4579       8.336551  293.5888       8.336551  170.9408 2.438433  171.2712 2.433728  -0.3304596     3.445140 
1 1 1 19 10 12 o 303.8785 1.943624  924.5494       8.352708  924.7755       16.70542  924.3233       16.70542  303.9158 2.748363  303.8413 2.749036  0.7443237E-01  3.887248 
1 1 1 19 10 13 o 195.3562 1.649457  382.0758       4.556022  372.7537       9.112044  391.3979       9.112044  192.9702 2.360998  197.7421 2.304023  -4.771851      3.298913 
1 1 1 19 10 14 o 65.06950 3.590886  42.61981       3.295846  46.14184       6.591691  39.09777       6.591691  67.77586 4.862861  62.36314 5.284926  5.412724       7.181773 
1 1 1 19 10 15 o 78.73924 3.384269  62.33026       3.764373  58.96979       7.528745  65.69073       7.528745  76.60532 4.913984  80.87317 4.654662  -4.267853      6.768539 
1 1 1 19 10 16 o 170.7311 1.932174  293.1202       4.636803  255.9127       9.273605  330.3278       9.273605  159.8346 2.901001  181.6276 2.552917  -21.79305      3.864349 
1 1 1 19 10 17 o 270.2505 2.113870  731.7908       8.078053  718.5913       16.15611  744.9904       16.15611  267.8084 3.016355  272.6927 2.962329  -4.884216      4.227741 
1 1 1 19 10 18 o 62.93245 3.703484  39.85712       3.295846  40.42258       6.591691  39.29165       6.591691  63.38171 5.199995  62.48319 5.274772  0.8985252      7.406967 
1 1 1 19 10 19 o 131.2263 2.579596  172.9350       4.782208  182.0793       9.564416  163.7906       9.564416  134.7105 3.549988  127.7421 3.743641  6.968391       5.159192 
1 1 1 19 10 20 o 151.1380 1.995502  228.9482       4.265213  228.8028       8.530425  229.0936       8.530425  151.0899 2.822964  151.1861 2.821167  -0.9620667E-01 3.991004 
1 1 1 19 10 21 o 120.7262 1.991917  146.3420       3.392782  157.9421       6.785565  134.7419       6.785565  125.5305 2.702755  115.9219 2.926782  9.608582       3.983835 
1 1 1 19 10 22 f 56.36568 4.114424  32.18296       3.279690  31.98909       6.559380  32.37684       6.559380  56.19370 5.836401  56.53766 5.800893  -0.3439598     8.228848 
1 1 1 19 10 23 o 112.1521 2.529205  126.5508       4.006714  133.6433       8.013429  119.4583       8.013429  115.3141 3.474609  108.9901 3.676220  6.324020       5.058409 
1 1 1 19 10 24 o 111.5619 2.785953  125.4360       4.394461  128.5057       8.788922  122.3664       8.788922  112.9377 3.891050  110.1861 3.988216  2.751534       5.571907 
1 1 1 19 10 25 o 130.1798 2.676589  170.7862       4.927613  169.9622       9.855226  171.6102       9.855226  129.8634 3.794460  130.4963 3.776056  -0.6329346     5.353179 
1 1 1 19 10 26 o 107.4821 3.197452  117.2126       4.846832  107.3089       9.693664  127.1162       9.693664  102.8750 4.711380  112.0893 4.324082  -9.214264      6.394903 
1 1 1 19 10 27 o 43.93468 13.36920  22.23080       12.79564  22.23080       12.79564  ?              ?         43.93468 13.36920  ?        ?         ?              ?        
1 1 1 19 10 28 o 57.16324 13.62668  38.93621       15.38061  38.93621       15.38061  ?              ?         57.16324 13.62668  ?        ?         ?              ?        
1 1 1 19 10 29 o 29.26516 13.37870  -5.686950      17.67478  -5.686950      17.67478  ?              ?         29.26516 13.37870  ?        ?         ?              ?        
1 1 1 19 10 30 f 37.51587 15.73790  11.76165       19.93664  11.76165       19.93664  ?              ?         37.51587 15.73790  ?        ?         ?              ?        
1 1 1 19 11 0  o 354.9444 4.352921  1262.180       30.89048  1262.180       30.89048  1262.180       30.89048  354.9444 4.352921  354.9444 4.352921  0.000000       0.000000 
1 1 1 19 11 1  o 202.0777 1.633961  408.7010       4.669115  402.2548       9.338230  415.1473       9.338230  200.4827 2.328937  203.6727 2.292460  -3.190002      3.267923 
1 1 1 19 11 2  o 176.3311 1.612394  311.8936       4.006714  341.9925       8.013429  281.7948       8.013429  184.8659 2.167362  167.7964 2.387843  17.06950       3.224787 
1 1 1 19 11 3  o 142.9466 1.682005  204.8110       3.392782  220.4985       6.785565  189.1234       6.785565  148.4338 2.285721  137.4594 2.468207  10.97444       3.364011 
1 1 1 19 11 4  o 288.2838 1.836068  832.3141       7.480277  796.2699       14.96055  868.3585       14.96055  282.0323 2.652277  294.5353 2.539688  -12.50305      3.672137 
1 1 1 19 11 5  o 129.8954 1.761876  169.0737       3.231221  180.2699       6.462442  157.8775       6.462442  134.2050 2.407675  125.5857 2.572922  8.619385       3.523752 
1 1 1 19 11 6  o 71.95344 2.554708  52.07113       2.584977  58.42048       5.169954  45.72178       5.169954  76.36556 3.385004  67.54131 3.827254  8.824249       5.109415 
1 1 1 19 11 7  o 118.9375 1.878983  142.8846       3.118129  116.0655       6.236257  169.7038       6.236257  107.6630 2.896192  130.2120 2.394656  -22.54894      3.757966 
1 1 1 19 11 8  o 26.80239 6.065890  7.027906       2.633445  5.428452       5.266891  8.627361       5.266891  24.62717 8.631460  28.97760 8.525137  -4.350422      12.13178 
1 1 1 19 11 9  o 260.3997 1.851726  678.8473       6.817877  694.1633       13.63575  663.5313       13.63575  263.3405 2.588996  257.4589 2.648143  5.881683       3.703453 
1 1 1 19 11 10 o 124.0704 1.926147  154.1939       3.376626  146.6651       6.753253  161.7226       6.753253  121.0363 2.789762  127.1045 2.656575  -6.068130      3.852294 
1 1 1 19 11 11 f 38.02573 5.351490  15.63911       2.859631  6.559380       5.719262  24.71884       5.719262  26.47123 9.015964  49.58022 5.767685  -23.10900      10.70298 
1 1 1 19 11 12 o 146.1936 1.883261  214.0038       3.893622  213.9069       7.787243  214.1007       7.787243  146.1604 2.663937  146.2267 2.662729  -0.6629944E-01 3.766522 
1 1 1 19 11 13 f 134.0158 1.955051  180.0437       3.699748  168.6375       7.399497  191.4499       7.399497  129.7603 2.851218  138.2714 2.675716  -8.511093      3.910102 
1 1 1 19 11 14 o 182.4279 1.754516  333.3490       4.523710  319.8263       9.047421  346.8716       9.047421  178.7216 2.531149  186.1342 2.430348  -7.412613      3.509032 
1 1 1 19 11 15 o 40.97340 5.748543  17.78787       3.247378  11.27696       6.494755  24.29879       6.494755  32.87394 9.401711  49.07286 6.617461  -16.19893      11.49709 
1 1 1 19 11 16 f 168.4647 1.966635  284.2667       4.685271  286.8032       9.370542  281.7302       9.370542  169.2175 2.768786  167.7119 2.793643  1.505661       3.933270 
1 1 1 19 11 17 o 260.1863 1.744161  678.1688       6.413974  651.1880       12.82795  705.1495       12.82795  255.0015 2.515270  265.3712 2.416982  -10.36975      3.488321 
1 1 1 19 11 18 o 166.5450 1.721789  277.8043       4.055182  280.5670       8.110365  275.0416       8.110365  167.3744 2.422822  165.7156 2.447074  1.658829       3.443579 
1 1 1 19 11 19 o 71.87129 3.533348  52.36194       3.554343  60.94084       7.108687  43.78305       7.108687  77.83952 4.566246  65.90306 5.393291  11.93646       7.066695 
1 1 1 19 11 20 f 123.1159 2.152822  152.0128       3.748217  153.3538       7.496434  150.6718       7.496434  123.6605 3.031054  122.5713 3.057988  1.089188       4.305645 
1 1 1 19 11 21 o 58.23570 4.805331  36.48049       3.554343  51.73186       7.108687  21.22912       7.108687  71.60748 4.963649  44.86392 8.229643  26.74356       9.610662 
1 1 1 19 11 22 o 131.4641 2.261813  173.6458       4.200588  182.9194       8.401175  164.3722       8.401175  134.9912 3.111750  127.9371 3.283323  7.054077       4.523626 
1 1 1 19 11 23 f 30.66916 6.538035  9.903694       3.069660  10.04910       6.139321  9.758288       6.139321  30.86283 9.234440  30.47549 9.257900  0.3873310      13.07607 
1 1 1 19 11 24 o 170.4157 4.055761  295.4306       9.774444  293.8473       19.54889  297.0139       19.54889  169.9511 5.751327  170.8802 5.720056  -0.9290924     8.111523 
1 1 1 19 11 25 o 109.8226 5.882551  125.9692       9.112044  136.1314       18.22409  115.8070       18.22409  114.4492 7.961648  105.1960 8.661972  9.253281       11.76510 
1 1 1 19 11 26 o 100.5885 8.127158  105.5963       16.34998  105.5963       16.34998  ?              ?         100.5885 8.127158  ?        ?         ?              ?        
1 1 1 19 11 27 o 124.2580 7.216148  160.4948       17.93328  160.4948       17.93328  ?              ?         124.2580 7.216148  ?        ?         ?              ?        
1 1 1 19 11 28 o 35.48307 14.71681  9.144357       17.12547  9.144357       17.12547  ?              ?         35.48307 14.71681  ?        ?         ?              ?        
1 1 1 19 11 29 o 53.36288 17.09644  38.03148       20.61519  38.03148       20.61519  ?              ?         53.36288 17.09644  ?        ?         ?              ?        
1 1 1 19 11 30 o 36.71904 15.63292  10.30760       20.16282  10.30760       20.16282  ?              ?         36.71904 15.63292  ?        ?         ?              ?        
1 1 1 19 11 31 o 56.15919 15.85100  43.03987       18.57952  43.03987       18.57952  ?              ?         56.15919 15.85100  ?        ?         ?              ?        
1 1 1 19 12 0  o 174.5682 3.288092  305.3181       11.47084  305.3181       11.47084  305.3181       11.47084  174.5682 3.288092  174.5682 3.288092  0.000000       0.000000 
1 1 1 19 12 1  o 278.3827 1.819750  776.2686       7.157156  736.5245       14.31431  816.0126       14.31431  271.2443 2.638638  285.5211 2.506700  -14.27676      3.639499 
1 1 1 19 12 2  o 190.6265 1.588269  363.6901       4.281368  369.3609       8.562737  358.0193       8.562737  192.1139 2.228558  189.1391 2.263609  2.974808       3.176538 
1 1 1 19 12 3  o 84.25145 2.217576  71.24844       2.633445  77.93706       5.266891  64.55981       5.266891  88.22089 2.985059  80.28201 3.280244  7.938889       4.435152 
1 1 1 19 12 4  o 143.6429 1.663913  206.6528       3.376626  195.8443       6.753253  217.4612       6.753253  139.8807 2.413933  147.4052 2.290710  -7.524521      3.327826 
1 1 1 19 12 5  o 77.60527 2.313050  60.35922       2.536509  57.54805       5.073017  63.17038       5.073017  75.79408 3.346579  79.41647 3.193933  -3.622383      4.626100 
1 1 1 19 12 6  o 44.77505 3.854750  20.14667       2.439572  19.38733       4.879144  20.90600       4.879144  43.92711 5.553683  45.62300 5.347242  -1.695892      7.709500 
1 1 1 19 12 7  o 216.1912 1.702322  467.9293       5.202266  451.4662       10.40453  484.3924       10.40453  212.3837 2.449466  219.9987 2.364680  -7.615082      3.404644 
1 1 1 19 12 8  o 206.0275 1.783763  425.4711       5.186110  457.6379       10.37222  393.3042       10.37222  213.8339 2.425298  198.2211 2.616327  15.61288       3.567525 
1 1 1 19 12 9  o 90.96538 2.248784  82.89698       2.891943  80.39278       5.783886  85.40118       5.783886  89.58892 3.228014  92.34183 3.131780  -2.752907      4.497569 
1 1 1 19 12 10 o 177.8513 1.696261  316.6920       4.265213  325.4163       8.530425  307.9677       8.530425  180.3040 2.365568  175.3986 2.431726  4.905396       3.392521 
1 1 1 19 12 11 o 19.64013 5.885566  -0.8401176     2.972723  -4.652959      5.945447  2.972723       5.945447  16.64334 7.670790  22.63691 8.928525  -5.993567      11.77113 
1 1 1 19 12 12 o 159.8116 1.851471  255.7350       4.184432  254.4910       8.368864  256.9790       8.368864  159.4224 2.624745  160.2009 2.611991  -0.7784424     3.702942 
1 1 1 19 12 13 o 155.6707 1.859551  242.9232       4.087495  227.3487       8.174990  258.4977       8.174990  150.6683 2.712909  160.6731 2.543983  -10.00476      3.719103 
1 1 1 19 12 14 o 118.5015 2.176358  141.0105       3.635124  154.2585       7.270248  127.7625       7.270248  124.0913 2.929394  112.9117 3.219439  11.17960       4.352715 
1 1 1 19 12 15 o 97.04978 2.496237  94.44860       3.425095  97.03357       6.850189  91.86362       6.850189  98.38156 3.481440  95.71800 3.578319  2.663559       4.992473 
1 1 1 19 12 16 f 213.6828 1.686224  457.5733       5.089174  430.9803       10.17835  484.1663       10.17835  207.4602 2.453084  219.9053 2.314257  -12.44508      3.372448 
1 1 1 19 12 17 o 200.1153 1.772461  401.5116       5.008393  375.7587       10.01679  427.2644       10.01679  193.6808 2.585900  206.5498 2.424787  -12.86899      3.544922 
1 1 1 19 12 18 o 115.2074 2.344018  133.6433       3.796685  117.0348       7.593370  150.2518       7.593370  107.9993 3.515472  122.4155 3.101475  -14.41615      4.688037 
1 1 1 19 12 19 o 114.5168 2.590372  131.8985       4.184432  142.7230       8.368864  121.0739       8.368864  119.2430 3.509163  109.7906 3.811284  9.452415       5.180744 
1 1 1 19 12 20 o 46.97273 5.232073  22.92551       3.360470  26.52833       6.720941  19.32270       6.720941  51.13280 6.572044  42.81266 8.142887  8.320145       10.46415 
1 1 1 19 12 21 o 138.5155 1.798315  192.3708       3.522031  187.9602       7.044063  196.7814       7.044063  136.9234 2.572264  140.1076 2.513804  -3.184219      3.596631 
1 1 1 19 12 22 o 66.43803 9.629753  45.94797       12.79564  45.94797       12.79564  ?              ?         66.43803 9.629753  ?        ?         ?              ?        
1 1 1 19 12 23 o 156.2004 3.957644  247.9316       8.740453  241.8892       17.48091  253.9740       17.48091  154.2662 5.665824  158.1346 5.527225  -3.868347      7.915287 
1 1 1 19 12 24 o 87.56689 6.568206  78.55099       11.50315  78.55099       11.50315  ?              ?         87.56689 6.568206  ?        ?         ?              ?        
1 1 1 19 12 25 o 166.5962 4.647649  285.7692       10.90537  314.7210       21.81075  256.8175       21.81075  175.2854 6.221495  157.9070 6.906199  17.37839       9.295299 
1 1 1 19 12 26 o 53.44974 14.24602  33.83089       15.50986  33.83089       15.50986  ?              ?         53.44974 14.24602  ?        ?         ?              ?        
1 1 1 19 12 27 o 49.85448 16.64115  31.31054       19.48426  31.31054       19.48426  ?              ?         49.85448 16.64115  ?        ?         ?              ?        
1 1 1 19 12 28 o 38.09788 15.23676  13.86194       17.54553  13.86194       17.54553  ?              ?         38.09788 15.23676  ?        ?         ?              ?        
1 1 1 19 12 29 f 35.57330 15.26310  8.013429       19.48426  8.013429       19.48426  ?              ?         35.57330 15.26310  ?        ?         ?              ?        
1 1 1 19 13 0  o 122.6031 3.418864  150.8011       8.368864  150.8011       8.368864  150.8011       8.368864  122.6031 3.418864  122.6031 3.418864  0.000000       0.000000 
1 1 1 19 13 1  o 56.49807 3.186942  32.10219       2.536509  35.34956       5.073017  28.85481       5.073017  59.37195 4.272234  53.62418 4.730158  5.747768       6.373883 
1 1 1 19 13 2  o 66.29446 3.005397  44.13849       2.811163  40.68108       5.622325  47.59590       5.622325  63.68685 4.414039  68.90208 4.079938  -5.215233      6.010794 
1 1 1 19 13 3  o 88.73592 2.137386  79.48805       2.649601  65.27068       5.299203  93.70541       5.299203  80.72486 3.282262  96.74699 2.738692  -16.02213      4.274772 
1 1 1 19 13 4  o 199.9245 1.663453  400.1222       4.701427  387.5204       9.402855  412.7239       9.402855  196.7729 2.389266  203.0761 2.315106  -6.303253      3.326907 
1 1 1 19 13 5  o 200.4648 1.688163  402.4001       4.782208  384.0630       9.564416  420.7374       9.564416  195.8911 2.441258  205.0385 2.332347  -9.147354      3.376327 
1 1 1 19 13 6  o 144.7690 1.738750  209.9809       3.554343  196.5552       7.108687  223.4066       7.108687  140.1321 2.536424  149.4060 2.378983  -9.273880      3.477500 
1 1 1 19 13 7  o 150.9489 1.665221  228.0758       3.554343  232.3571       7.108687  223.7944       7.108687  152.3671 2.332750  149.5308 2.376998  2.836319       3.330441 
1 1 1 19 13 8  o 169.7383 1.669246  288.4026       4.006714  292.1024       8.013429  284.7029       8.013429  170.8281 2.345465  168.6485 2.375779  2.179672       3.338493 
1 1 1 19 13 9  o 97.82762 2.329798  96.69430       3.182753  79.13261       6.365506  114.2560       6.365506  88.85179 3.582092  106.8035 2.980010  -17.95166      4.659597 
1 1 1 19 13 10 o 53.82074 3.654130  29.12946       2.778851  27.72388       5.557701  30.53504       5.557701  52.51494 5.291543  55.12654 5.040858  -2.611595      7.308261 
1 1 1 19 13 11 o 264.7097 1.830033  701.6759       6.850189  712.8074       13.70038  690.5443       13.70038  266.8123 2.567419  262.6071 2.608532  4.205200       3.660065 
1 1 1 19 13 12 o 87.59758 2.666908  77.08080       3.295846  70.92531       6.591691  83.23626       6.591691  84.08408 3.919702  91.11108 3.617393  -7.026993      5.333817 
1 1 1 19 13 13 o 142.6063 2.002819  204.2455       4.022871  225.3777       8.045741  183.1133       8.045741  150.0156 2.681635  135.1970 2.975562  14.81854       4.005638 
1 1 1 19 13 14 o 107.6224 2.897979  116.5178       4.394461  105.0147       8.788922  128.0210       8.788922  102.2781 4.296579  112.9666 3.890055  -10.68843      5.795957 
1 1 1 19 13 15 o 114.2433 1.961262  130.7998       3.166597  136.2929       6.333194  125.3068       6.333194  116.6474 2.714675  111.8392 2.831385  4.808220       3.922525 
1 1 1 19 13 16 o 37.13605 5.728457  14.55665       2.924255  15.44524       5.848510  13.66807       5.848510  38.31184 7.902626  35.96025 8.295142  2.351589       11.45691 
1 1 1 19 13 17 o 298.5850 1.973443  894.3375       8.320395  837.4356       16.64079  951.2393       16.64079  289.0564 2.878468  308.1136 2.700431  -19.05716      3.946886 
1 1 1 19 13 18 o 81.70242 3.201804  67.35480       3.683592  60.19766       7.367185  74.51196       7.367185  77.32240 4.763939  86.08244 4.279145  -8.760033      6.403609 
1 1 1 19 13 19 o 153.9833 2.032831  237.7533       4.426773  236.8162       8.853546  238.6903       8.853546  153.6790 2.880533  154.2875 2.869171  -0.6085358     4.065662 
1 1 1 19 13 20 o 218.8747 1.538261  480.7088       4.749896  442.1281       9.499791  519.2896       9.499791  210.0612 2.261195  227.6881 2.086141  -17.62688      3.076522 
1 1 1 19 13 21 o 202.2307 2.807333  412.2231       8.013429  441.5464       16.02686  382.8997       16.02686  209.4806 3.825380  194.9807 4.109858  14.49994       5.614665 
1 1 1 19 13 22 o 139.3747 3.697051  196.8945       7.286404  199.9803       14.57281  193.8086       14.57281  140.4817 5.186728  138.2677 5.269782  2.214050       7.394103 
1 1 1 19 13 23 o 81.20970 6.509945  69.34201       7.399497  58.38817       14.79899  80.29585       14.79899  74.46553 9.936809  87.95387 8.412930  -13.48833      13.01989 
1 1 1 19 13 24 o 118.0533 5.242033  147.4406       8.417332  192.2577       16.83466  102.6236       16.83466  137.0350 6.142470  99.07155 8.496215  37.96341       10.48407 
1 1 1 19 13 25 o 60.97095 11.03054  41.23038       12.95720  41.23038       12.95720  ?              ?         60.97095 11.03054  ?        ?         ?              ?        
1 1 1 19 13 26 o 108.2982 8.518277  124.0466       18.45027  124.0466       18.45027  ?              ?         108.2982 8.518277  ?        ?         ?              ?        
1 1 1 19 13 27 o 33.01595 14.51020  2.229543       18.45027  2.229543       18.45027  ?              ?         33.01595 14.51020  ?        ?         ?              ?        
1 1 1 19 13 28 o 65.91417 13.78081  52.70123       17.57784  52.70123       17.57784  ?              ?         65.91417 13.78081  ?        ?         ?              ?        
1 1 1 19 13 29 o 36.97436 15.81578  10.50147       20.80906  10.50147       20.80906  ?              ?         36.97436 15.81578  ?        ?         ?              ?        
1 1 1 19 13 30 o 46.05596 16.35589  29.37180       18.96727  29.37180       18.96727  ?              ?         46.05596 16.35589  ?        ?         ?              ?        
1 1 1 19 14 0  o 102.8168 3.972696  106.3072       8.142678  106.3072       8.142678  106.3072       8.142678  102.8168 3.972696  102.8168 3.972696  0.000000       0.000000 
1 1 1 19 14 1  o 184.0223 1.620423  338.9228       4.216744  343.9958       8.433488  333.8498       8.433488  185.4007 2.274395  182.6440 2.308724  2.756729       3.240845 
1 1 1 19 14 2  o 77.64531 2.384571  60.40768       2.617289  58.35586       5.234579  62.45951       5.234579  76.32403 3.429182  78.96659 3.314426  -2.642563      4.769141 
1 1 1 19 14 3  f 149.6424 1.674036  224.3114       3.538188  237.3655       7.076375  211.2572       7.076375  154.0042 2.297462  145.2807 2.435416  8.723526       3.348071 
1 1 1 19 14 4  f 57.22562 3.584592  33.07156       2.875787  38.06379       5.751574  28.07932       5.751574  61.58751 4.669432  52.86373 5.440000  8.723782       7.169184 
1 1 1 19 14 5  o 24.84025 5.817065  4.491398       2.762694  10.53378       5.525389  -1.550986      5.525389  31.71692 8.525461  17.96359 7.916406  13.75332       11.63413 
1 1 1 19 14 6  o 253.8443 1.651778  645.0325       5.929292  636.1305       11.85858  653.9346       11.85858  252.0908 2.352046  255.5977 2.319775  -3.506866      3.303555 
1 1 1 19 14 7  o 208.1948 1.734662  434.0499       5.105330  419.8003       10.21066  448.2997       10.21066  204.7726 2.493170  211.6170 2.412533  -6.844406      3.469325 
1 1 1 19 14 8  o 107.7558 2.133967  116.4209       3.247378  109.3122       6.494755  123.5296       6.494755  104.4573 3.108809  111.0543 2.924134  -6.597038      4.267933 
1 1 1 19 14 9  o 83.24750 2.544016  70.56987       2.924255  53.08897       5.848510  88.05078       5.848510  72.74813 4.019699  93.74686 3.119310  -20.99873      5.088032 
1 1 1 19 14 10 o 164.0042 1.630802  269.3546       3.780529  259.4994       7.561058  279.2098       7.561058  160.9997 2.348160  167.0088 2.263671  -6.009125      3.261604 
1 1 1 19 14 11 o 143.4608 1.973126  206.5720       3.990559  187.7017       7.981117  225.4423       7.981117  136.8840 2.915284  150.0377 2.659705  -13.15364      3.946253 
1 1 1 19 14 12 o 35.87965 5.710044  13.55497       2.827319  13.47419       5.654637  13.63575       5.654637  35.77095 8.092192  35.98836 8.058215  -0.2174034     11.42009 
1 1 1 19 14 13 o 173.0677 1.737242  300.0512       4.249056  312.8792       8.498112  287.2233       8.498112  176.7737 2.403670  169.3616 2.508866  7.412094       3.474483 
1 1 1 19 14 14 o 61.18124 3.563246  37.88607       3.053504  31.89215       6.107008  43.87999       6.107008  56.28276 5.425293  66.07973 4.620939  -9.796978      7.126492 
1 1 1 19 14 15 o 58.45446 3.655680  34.41251       3.021192  35.34956       6.042384  33.47546       6.042384  59.25599 5.098543  57.65294 5.240309  1.603054       7.311360 
1 1 1 19 14 16 o 257.7672 1.812954  665.7123       6.607848  651.9958       13.21570  679.4289       13.21570  255.1065 2.590231  260.4278 2.537305  -5.321289      3.625909 
1 1 1 19 14 17 f 134.9535 2.085929  182.8063       3.974402  170.6408       7.948804  194.9719       7.948804  130.4462 3.046775  139.4608 2.849834  -9.014633      4.171858 
1 1 1 19 14 18 o 36.34491 5.319111  14.00734       2.698070  19.09652       5.396140  8.918171       5.396140  43.42638 6.212975  29.26344 8.635434  14.16294       10.63822 
1 1 1 19 14 19 o 89.10487 2.830554  80.06966       3.554343  87.75998       7.108687  72.37936       7.108687  93.42018 3.804685  84.78956 4.191959  8.630623       5.661108 
1 1 1 19 14 20 o 118.5607 3.883500  142.3353       6.510911  144.4679       13.02182  140.2027       13.02182  119.4601 5.450280  117.6614 5.533602  1.798752       7.767001 
1 1 1 19 14 21 o 143.0099 3.571129  207.0567       7.221780  210.3525       14.44356  203.7608       14.44356  144.1622 5.009483  141.8575 5.090868  2.304642       7.142259 
1 1 1 19 14 22 o 108.7780 4.679170  121.1546       7.189467  127.8917       14.37893  114.4175       14.37893  111.8747 6.426358  105.6813 6.802974  6.193436       9.358339 
1 1 1 19 14 23 o 73.63375 8.447351  56.64331       12.44020  56.64331       12.44020  ?              ?         73.63375 8.447351  ?        ?         ?              ?        
1 1 1 19 14 24 o 30.52281 13.44145  -0.5493076     15.89761  -0.5493076     15.89761  ?              ?         30.52281 13.44145  ?        ?         ?              ?        
1 1 1 19 14 25 o 141.1668 5.069984  207.5737       10.06525  183.2426       20.13051  231.9048       20.13051  132.5489 7.593615  149.7846 6.719818  -17.23572      10.13997 
1 1 1 19 14 26 o 22.65922 10.75091  -12.76332      13.15107  -12.76332      13.15107  ?              ?         22.65922 10.75091  ?        ?         ?              ?        
1 1 1 19 14 27 o 139.1627 7.337210  203.4377       20.42132  203.4377       20.42132  ?              ?         139.1627 7.337210  ?        ?         ?              ?        
1 1 1 19 14 28 o 60.14341 14.75775  45.52790       17.64247  45.52790       17.64247  ?              ?         60.14341 14.75775  ?        ?         ?              ?        
1 1 1 19 14 29 o 88.93702 12.46173  93.73774       22.16618  93.73774       22.16618  ?              ?         88.93702 12.46173  ?        ?         ?              ?        
1 1 1 19 15 0  o 226.6177 3.009727  514.2489       13.63575  514.2489       13.63575  514.2489       13.63575  226.6177 3.009727  226.6177 3.009727  0.000000       0.000000 
1 1 1 19 15 1  o 117.4158 2.023759  138.0701       3.360470  138.2640       6.720941  137.8762       6.720941  117.4984 2.860014  117.3333 2.864039  0.1651154      4.047518 
1 1 1 19 15 2  o 153.3874 1.587026  235.5560       3.441251  227.8980       6.882501  243.2140       6.882501  150.8911 2.280618  155.8837 2.207576  -4.992569      3.174052 
1 1 1 19 15 3  f 199.1875 1.552483  397.7795       4.362149  430.4310       8.724298  365.1281       8.724298  207.3837 2.103420  190.9913 2.283952  16.39235       3.104965 
1 1 1 19 15 4  o 75.83028 2.770652  57.85501       2.956567  51.24717       5.913135  64.46287       5.913135  71.47328 4.136605  80.18727 3.687078  -8.713989      5.541304 
1 1 1 19 15 5  o 162.0180 1.741918  262.8275       3.990559  268.3529       7.981117  257.3022       7.981117  163.7231 2.437382  160.3128 2.489233  3.410370       3.483836 
1 1 1 19 15 6  o 211.5396 1.621120  448.1219       4.846832  466.1360       9.693664  430.1079       9.693664  215.7974 2.246010  207.2818 2.338282  8.515686       3.242241 
1 1 1 19 15 7  o 89.84598 2.571992  81.00672       3.263534  76.12758       6.527067  85.88586       6.527067  87.13069 3.745562  92.56126 3.525810  -5.430565      5.143983 
1 1 1 19 15 8  o 160.5231 1.715412  258.0130       3.893622  263.2476       7.787243  252.7784       7.787243  162.1536 2.401194  158.8926 2.450474  3.260956       3.430824 
1 1 1 19 15 9  o 77.29588 3.026096  60.11687       3.295846  54.21989       6.591691  66.01385       6.591691  73.48133 4.485283  81.11044 4.063406  -7.629105      6.052192 
1 1 1 19 15 10 o 170.7272 1.840563  291.9247       4.442930  284.7353       8.885859  299.1142       8.885859  168.6217 2.634851  172.8328 2.570652  -4.211090      3.681126 
1 1 1 19 15 11 o 52.87883 4.242841  28.77402       3.069660  37.06211       6.139321  20.48594       6.139321  60.71569 5.055794  45.04196 6.815112  15.67373       8.485682 
1 1 1 19 15 12 o 102.4943 2.319549  105.3378       3.360470  109.1830       6.720941  101.4927       6.720941  104.3701 3.219764  100.6185 3.339813  3.751572       4.639098 
1 1 1 19 15 13 o 95.06133 3.174893  90.84579       4.265213  86.91986       8.530425  94.77173       8.530425  92.99638 4.586428  97.12628 4.391409  -4.129898      6.349787 
1 1 1 19 15 14 o 142.9365 2.135816  204.9241       4.313681  195.1335       8.627361  214.7147       8.627361  139.5117 3.091984  146.3613 2.947281  -6.849609      4.271631 
1 1 1 19 15 15 o 92.98196 2.617143  86.79061       3.441251  87.85690       6.882501  85.72430       6.882501  93.55535 3.678305  92.40856 3.723952  1.146790       5.234286 
1 1 1 19 15 16 o 69.28221 3.202655  48.33907       3.134285  51.02098       6.268569  45.65716       6.268569  71.21771 4.400990  67.34671 4.653954  3.871002       6.405310 
1 1 1 19 15 17 o 21.16156 5.221395  -1.357113      2.698070  -12.31095      5.396140  9.596727       5.396140  12.12330 5.998096  30.19983 8.548374  -18.07653      10.44279 
1 1 1 19 15 18 o 106.2248 2.522383  113.5613       3.780529  122.3987       7.561058  104.7239       7.561058  110.3845 3.424872  102.0650 3.704040  8.319511       5.044766 
1 1 1 19 15 19 o 29.58537 7.179315  7.140999       4.006714  0.2584977      8.013429  14.02350       8.013429  22.98140 9.821948  36.18933 10.47376  -13.20794      14.35863 
1 1 1 19 15 20 o 151.8507 3.425202  233.2780       7.351028  223.8913       14.70206  242.6647       14.70206  148.7599 4.941537  154.9415 4.744390  -6.181549      6.850403 
1 1 1 19 15 21 o 80.62933 6.576130  68.55036       7.383341  55.35082       14.76668  81.74990       14.76668  72.44401 10.19179  88.81465 8.313202  -16.37064      13.15226 
1 1 1 19 15 22 o 57.21850 10.73038  35.96350       11.82627  35.96350       11.82627  ?              ?         57.21850 10.73038  ?        ?         ?              ?        
1 1 1 19 15 23 o 46.54350 13.86575  24.97734       13.86194  24.97734       13.86194  ?              ?         46.54350 13.86575  ?        ?         ?              ?        
1 1 1 19 15 24 o 32.26767 12.93856  7.690307       12.69870  7.690307       12.69870  ?              ?         32.26767 12.93856  ?        ?         ?              ?        
1 1 1 19 15 25 o 35.97474 14.77003  10.04910       17.02854  10.04910       17.02854  ?              ?         35.97474 14.77003  ?        ?         ?              ?        
1 1 1 19 15 26 o 42.69098 14.70001  21.68149       15.21905  21.68149       15.21905  ?              ?         42.69098 14.70001  ?        ?         ?              ?        
1 1 1 19 15 27 o 40.36927 15.52525  18.48259       17.70709  18.48259       17.70709  ?              ?         40.36927 15.52525  ?        ?         ?              ?        
1 1 1 19 15 28 f 64.69899 14.60403  53.47672       18.45027  53.47672       18.45027  ?              ?         64.69899 14.60403  ?        ?         ?              ?        
1 1 1 19 16 0  o 32.18159 13.18968  14.66974       8.336551  14.66974       8.336551  14.66974       8.336551  32.18159 13.18968  32.18159 13.18968  0.000000       0.000000 
1 1 1 19 16 1  o 181.3438 1.600576  329.2453       4.103651  338.3089       8.207302  320.1817       8.207302  183.8428 2.232152  178.8448 2.294531  4.998001       3.201152 
1 1 1 19 16 2  o 216.3737 1.647298  468.6725       5.040706  468.0747       10.08141  469.2703       10.08141  216.2355 2.331118  216.5118 2.328143  -0.2762756     3.294596 
1 1 1 19 16 3  o 89.52318 2.524593  80.57051       3.182753  89.08477       6.365506  72.05624       6.365506  94.27853 3.375905  84.76784 3.754671  9.510689       5.049186 
1 1 1 19 16 4  o 148.0886 1.720657  219.5938       3.602812  214.4562       7.205624  224.7314       7.205624  146.3540 2.461711  149.8233 2.404707  -3.469299      3.441314 
1 1 1 19 16 5  o 36.72660 6.095883  14.24969       3.118129  12.95720       6.236257  15.54217       6.236257  35.03865 8.883085  38.41455 8.350448  -3.375908      12.19177 
1 1 1 19 16 6  o 177.9843 1.690695  317.4836       4.249056  297.1754       8.498112  337.7919       8.498112  172.2792 2.466378  183.6893 2.313175  -11.41014      3.381390 
1 1 1 19 16 7  o 61.43491 3.701753  38.33844       3.166597  30.66429       6.333194  46.01259       6.333194  55.18916 5.737716  67.68067 4.678732  -12.49151      7.403507 
1 1 1 19 16 8  o 133.7290 1.966794  179.2358       3.715904  188.4771       7.431809  169.9946       7.431809  137.1843 2.708696  130.2738 2.852381  6.910461       3.933587 
1 1 1 19 16 9  o 88.05039 2.775673  78.48637       3.408938  93.34999       6.817877  63.62275       6.817877  96.49079 3.532916  79.60999 4.282049  16.88080       5.551345 
1 1 1 19 16 10 o 162.2797 1.858646  263.7646       4.265213  259.8871       8.530425  267.6421       8.530425  161.0850 2.647802  163.4744 2.609101  -2.389374      3.717293 
1 1 1 19 16 11 o 211.9286 1.564131  449.8183       4.685271  432.4667       9.370542  467.1700       9.370542  207.8349 2.254323  216.0224 2.168882  -8.187500      3.128262 
1 1 1 19 16 12 o 88.97531 3.394687  79.71424       4.265213  74.73815       8.530425  84.69032       8.530425  86.17899 4.949249  91.77164 4.647636  -5.592651      6.789373 
1 1 1 19 16 13 o 131.0454 2.147555  172.3210       3.974402  161.8196       7.948804  182.8225       7.948804  127.0386 3.128501  135.0522 2.942865  -8.013618      4.295110 
1 1 1 19 16 14 o 92.57520 2.474102  86.14436       3.231221  79.22955       6.462442  93.05917       6.462442  88.84049 3.637104  96.30989 3.355026  -7.469398      4.948204 
1 1 1 19 16 15 o 42.69835 5.196980  19.24192       2.988880  13.63575       5.977760  24.84809       5.977760  35.82848 8.466141  49.56822 6.029831  -13.73974      10.39396 
1 1 1 19 16 16 o 122.5308 2.051725  150.6072       3.554343  146.5359       7.108687  154.6786       7.108687  120.8694 2.940648  124.1921 2.861972  -3.322716      4.103449 
1 1 1 19 16 17 o 158.7440 1.821150  252.6815       4.087495  258.9501       8.174990  246.4129       8.174990  160.7184 2.543264  156.7696 2.607326  3.948853       3.642299 
1 1 1 19 16 18 o 138.2531 2.027630  191.9992       3.958246  179.6882       7.916492  204.3101       7.916492  133.8008 2.958314  142.7054 2.773719  -8.904648      4.055260 
1 1 1 19 16 19 o 68.59758 7.647025  50.79480       7.108687  40.51952       14.21737  61.07008       14.21737  60.62894 12.15354  76.56622 9.284366  -15.93727      15.29405 
1 1 1 19 16 20 f 211.3275 3.216577  451.4662       9.612884  455.1821       19.22577  447.7503       19.22577  212.2067 4.529963  210.4483 4.567813  1.758377       6.433155 
1 1 1 19 16 21 o 90.95306 5.923768  86.83907       7.528745  101.6219       15.05749  72.05624       15.05749  99.07970 7.598677  82.82642 9.089787  16.25327       11.84754 
1 1 1 19 16 22 o 106.7479 7.325257  117.8427       15.63911  117.8427       15.63911  ?              ?         106.7479 7.325257  ?        ?         ?              ?        
1 1 1 19 16 23 o 133.6105 4.097203  182.8225       7.738775  188.6064       15.47755  177.0386       15.47755  135.7750 5.699706  131.4461 5.887414  4.328918       8.194407 
1 1 1 19 16 24 o 29.75112 13.43059  -3.295846      16.96391  -3.295846      16.96391  ?              ?         29.75112 13.43059  ?        ?         ?              ?        
1 1 1 19 16 25 o 42.80425 14.50301  21.74612       14.79899  21.74612       14.79899  ?              ?         42.80425 14.50301  ?        ?         ?              ?        
1 1 1 19 16 26 o 46.46920 15.80611  27.53000       17.57784  27.53000       17.57784  ?              ?         46.46920 15.80611  ?        ?         ?              ?        
1 1 1 19 16 27 o 44.74538 16.73557  26.01133       20.16282  26.01133       20.16282  ?              ?         44.74538 16.73557  ?        ?         ?              ?        
1 1 1 19 16 28 o 42.72691 16.90052  24.00798       21.35837  24.00798       21.35837  ?              ?         42.72691 16.90052  ?        ?         ?              ?        
1 1 1 19 17 0  o 275.5005 3.467016  760.3064       19.09652  760.3064       19.09652  760.3064       19.09652  275.5005 3.467016  275.5005 3.467016  0.000000       0.000000 
1 1 1 19 17 1  o 205.2271 1.675568  421.6744       4.862988  424.7118       9.725976  418.6370       9.725976  205.9671 2.361052  204.4871 2.378140  1.479996       3.351136 
1 1 1 19 17 2  o 169.0971 1.702706  286.3023       4.071339  281.1163       8.142678  291.4885       8.142678  167.5636 2.429728  170.6305 2.386055  -3.066925      3.405413 
1 1 1 19 17 3  o 89.23637 2.522243  79.84348       3.182753  78.58331       6.365506  81.10366       6.365506  88.53028 3.595101  89.94246 3.538655  -1.412178      5.044486 
1 1 1 19 17 4  o 151.1804 1.759103  230.0145       3.732061  197.2337       7.464121  262.7952       7.464121  140.3388 2.659322  162.0220 2.303429  -21.68318      3.518207 
1 1 1 19 17 5  o 179.8342 1.748465  323.9946       4.442930  339.5044       8.885859  308.4847       8.885859  184.1464 2.412716  175.5219 2.531268  8.624512       3.496929 
1 1 1 19 17 6  o 63.51510 3.993586  40.61646       3.586656  41.42426       7.173312  39.80865       7.173312  64.15102 5.590957  62.87919 5.704043  1.271828       7.987171 
1 1 1 19 17 7  o 172.4215 1.678657  297.9348       4.087495  316.1427       8.174990  279.7268       8.174990  177.7016 2.300202  167.1414 2.445531  10.56015       3.357313 
1 1 1 19 17 8  o 36.86164 6.317278  14.37893       3.263534  14.41125       6.527067  14.34662       6.527067  36.90337 8.927655  36.81990 8.940301  0.8347321E-01  12.63456 
1 1 1 19 17 9  o 112.7199 2.301448  127.4071       3.667436  123.4973       7.334872  131.3168       7.334872  110.9856 3.304424  114.4542 3.204282  -3.468582      4.602895 
1 1 1 19 17 10 o 115.0226 2.219017  132.8032       3.602812  123.4327       7.205624  142.1738       7.205624  110.9493 3.247261  119.0959 3.025134  -8.146690      4.438033 
1 1 1 19 17 11 o 120.2116 2.110385  144.8880       3.586656  149.0239       7.173312  140.7520       7.173312  121.9319 2.941524  118.4913 3.026936  3.440567       4.220770 
1 1 1 19 17 12 f 60.29392 3.814516  36.69052       3.247378  34.31557       6.494755  39.06547       6.494755  58.32445 5.567781  62.26340 5.215548  -3.938950      7.629032 
1 1 1 19 17 13 o 53.03388 4.247048  28.45091       3.182753  27.14226       6.365506  29.75955       6.365506  51.80010 6.144299  54.26767 5.864917  -2.467567      8.494096 
1 1 1 19 17 14 o 38.54277 5.745310  15.89761       3.134285  23.10323       6.268569  8.691985       6.268569  47.73625 6.565837  29.34928 9.429959  18.38697       11.49062 
1 1 1 19 17 15 o 142.9144 1.929175  205.0049       3.893622  192.5162       7.787243  217.4935       7.787243  138.5451 2.810364  147.2837 2.643620  -8.738571      3.858351 
1 1 1 19 17 16 o 154.5110 1.797032  239.3689       3.925934  233.8435       7.851868  244.8943       7.851868  152.7229 2.570625  156.2990 2.511810  -3.576050      3.594065 
1 1 1 19 17 17 f 107.2959 2.513187  115.7747       3.812841  113.3189       7.625682  118.2304       7.625682  106.1515 3.591887  108.4402 3.516076  -2.288750      5.026375 
1 1 1 19 17 18 o 45.14881 5.942172  22.97398       3.667436  37.02979       7.334872  8.918171       7.334872  60.30254 6.081728  29.99507 10.21030  30.30747       11.88434 
1 1 1 19 17 19 o 120.3561 4.435342  147.9253       7.544902  142.1738       15.08980  153.6769       15.08980  117.9667 6.395788  122.7455 6.146783  -4.778793      8.870685 
1 1 1 19 17 20 o 44.56571 12.73643  22.52161       11.92321  22.52161       11.92321  ?              ?         44.56571 12.73643  ?        ?         ?              ?        
1 1 1 19 17 21 o 95.86152 7.752651  95.41797       14.86362  95.41797       14.86362  ?              ?         95.86152 7.752651  ?        ?         ?              ?        
1 1 1 19 17 22 o 103.6711 7.386818  111.6387       15.31599  111.6387       15.31599  ?              ?         103.6711 7.386818  ?        ?         ?              ?        
1 1 1 19 17 23 o 93.95897 8.270724  93.28537       15.54217  93.28537       15.54217  ?              ?         93.95897 8.270724  ?        ?         ?              ?        
1 1 1 19 17 24 o 95.55881 8.825443  97.55057       16.86698  97.55057       16.86698  ?              ?         95.55881 8.825443  ?        ?         ?              ?        
1 1 1 19 17 25 o 50.58768 14.74865  32.21527       15.83298  32.21527       15.83298  ?              ?         50.58768 14.74865  ?        ?         ?              ?        
1 1 1 19 17 26 o 51.21568 16.98262  35.67268       20.29207  35.67268       20.29207  ?              ?         51.21568 16.98262  ?        ?         ?              ?        
1 1 1 19 17 27 o 90.29138 10.07393  91.50819       18.19178  91.50819       18.19178  ?              ?         90.29138 10.07393  ?        ?         ?              ?        
1 1 1 19 18 0  o 30.94999 13.93481  14.12044       9.176668  14.12044       9.176668  14.12044       9.176668  30.94999 13.93481  30.94999 13.93481  0.000000       0.000000 
1 1 1 19 18 1  o 74.12201 3.192284  55.20542       3.344314  57.38649       6.688628  53.02435       6.688628  75.59328 4.424089  72.65074 4.603277  2.942543       6.384569 
1 1 1 19 18 2  o 52.86148 3.878790  28.17625       2.891943  30.53504       5.783886  25.81746       5.783886  55.09259 5.249242  50.63037 5.711874  4.462215       7.757580 
1 1 1 19 18 3  o 31.74135 6.684652  10.21066       3.344314  6.462442       6.688628  13.95888       6.688628  27.15965 9.705925  36.32304 9.194201  -9.163389      13.36930 
1 1 1 19 18 4  f 157.7492 1.701890  249.1757       3.796685  247.3177       7.593370  251.0336       7.593370  157.1603 2.415805  158.3381 2.397835  -1.177795      3.403781 
1 1 1 19 18 5  o 140.7784 1.949418  198.6555       3.877466  188.7356       7.754931  208.5753       7.754931  137.2552 2.825004  144.3016 2.687056  -7.046432      3.898836 
1 1 1 19 18 6  o 105.7098 2.425814  112.5434       3.602812  127.3101       7.205624  97.77676       7.205624  112.6943 3.196978  98.72523 3.649332  13.96907       4.851628 
1 1 1 19 18 7  o 89.79060 2.788092  80.97441       3.538188  77.67856       7.076375  84.27025       7.076375  87.95531 4.022710  91.62590 3.861558  -3.670586      5.576184 
1 1 1 19 18 8  o 218.4487 1.752176  478.0269       5.412295  487.2359       10.82459  468.8179       10.82459  220.5565 2.453927  216.3409 2.501745  4.215622       3.504352 
1 1 1 19 18 9  o 37.60183 6.414561  15.02518       3.376626  14.63743       6.753253  15.41293       6.753253  37.10944 9.145856  38.09423 8.996649  -0.9847870     12.82912 
1 1 1 19 18 10 o 161.7601 1.871651  262.1975       4.281368  258.7239       8.562737  265.6710       8.562737  160.6864 2.664424  162.8338 2.629287  -2.147339      3.743302 
1 1 1 19 18 11 o 40.76731 5.699129  17.40013       3.215065  14.02350       6.430130  20.77675       6.430130  36.30015 8.910832  45.23448 7.107555  -8.934330      11.39826 
1 1 1 19 18 12 o 163.4654 1.845210  267.8036       4.265213  272.2950       8.530425  263.3122       8.530425  164.8392 2.587499  162.0916 2.631360  2.747620       3.690421 
1 1 1 19 18 13 o 68.75536 3.572892  47.70898       3.473563  46.75578       6.947125  48.66219       6.947125  68.06216 5.103515  69.44855 5.001635  -1.386391      7.145783 
1 1 1 19 18 14 o 63.55910 4.235616  42.49056       3.586656  58.54973       7.173312  26.43139       7.173312  76.19235 4.707370  50.92584 7.042900  25.26651       8.471232 
1 1 1 19 18 15 o 18.96439 5.859326  -1.001679      2.972723  -0.9693664     5.945447  -1.033991      5.945447  18.98824 8.291635  18.94053 8.281039  0.4770851E-01  11.71865 
1 1 1 19 18 16 o 48.10655 4.797833  23.63638       3.263534  23.13554       6.527067  24.13722       6.527067  47.58600 6.858181  48.62711 6.711347  -1.041103      9.595667 
1 1 1 19 18 17 o 80.91707 2.771582  66.93475       3.101973  51.02098       6.203945  82.84852       6.203945  71.08369 4.363832  90.75045 3.418135  -19.66676      5.543165 
1 1 1 19 18 18 o 39.08866 7.482367  16.70542       4.345993  21.55225       8.691985  11.85858       8.691985  44.43012 10.02022  33.74720 11.11479  10.68292       14.96473 
1 1 1 19 18 19 o 70.42377 8.878272  52.05498       12.50483  52.05498       12.50483  ?              ?         70.42377 8.878272  ?        ?         ?              ?        
1 1 1 19 18 20 o 48.60277 13.99727  27.46538       14.34662  27.46538       14.34662  ?              ?         48.60277 13.99727  ?        ?         ?              ?        
1 1 1 19 18 21 o 55.04036 12.69573  34.86488       13.70038  34.86488       13.70038  ?              ?         55.04036 12.69573  ?        ?         ?              ?        
1 1 1 19 18 22 o 71.74724 11.25904  56.90181       16.15611  56.90181       16.15611  ?              ?         71.74724 11.25904  ?        ?         ?              ?        
1 1 1 19 18 23 o 62.17437 13.42604  45.94797       16.22073  45.94797       16.22073  ?              ?         62.17437 13.42604  ?        ?         ?              ?        
1 1 1 19 18 24 o 84.32503 9.043201  76.80613       15.25136  76.80613       15.25136  ?              ?         84.32503 9.043201  ?        ?         ?              ?        
1 1 1 19 18 25 o 40.48356 16.20524  17.96559       19.87201  17.96559       19.87201  ?              ?         40.48356 16.20524  ?        ?         ?              ?        
1 1 1 19 18 26 o 36.17210 14.68397  13.24801       16.64079  13.24801       16.64079  ?              ?         36.17210 14.68397  ?        ?         ?              ?        
1 1 1 19 19 0  o 25.48433 13.00846  9.790600       8.271927  9.790600       8.271927  9.790600       8.271927  25.48433 13.00846  25.48433 13.00846  0.000000       0.000000 
1 1 1 19 19 1  o 73.24876 3.190139  54.02602       3.295846  49.50231       6.591691  58.54973       6.591691  70.16086 4.697556  76.33667 4.317513  -6.175812      6.380279 
1 1 1 19 19 2  o 135.8660 1.984376  184.9713       3.812841  184.5350       7.625682  185.4075       7.625682  135.7054 2.809645  136.0265 2.803014  -0.3210449     3.968752 
1 1 1 19 19 3  o 218.1795 1.644226  476.7183       5.073017  482.5183       10.14603  470.9182       10.14603  219.5087 2.311078  216.8503 2.339410  2.658371       3.288453 
1 1 1 19 19 4  o 137.7587 1.817962  190.2381       3.538188  180.3991       7.076375  200.0772       7.076375  134.1876 2.636748  141.3298 2.503497  -7.142242      3.635923 
1 1 1 19 19 5  o 106.1910 2.302294  113.0928       3.457407  114.0944       6.914814  112.0911       6.914814  106.6626 3.241442  105.7193 3.270364  0.9432831      4.604588 
1 1 1 19 19 6  o 38.71397 5.893419  15.84914       3.134285  15.80067       6.268569  15.89761       6.268569  38.65202 8.346156  38.77592 8.322933  -0.1239014     11.78684 
1 1 1 19 19 7  o 41.11240 5.627325  17.96559       3.166597  24.23416       6.333194  11.69702       6.333194  48.93857 6.470555  33.28622 9.208641  15.65235       11.25465 
1 1 1 19 19 8  o 241.1721 1.715016  582.7184       5.848510  594.3185       11.69702  571.1183       11.69702  243.5770 2.401093  238.7672 2.449462  4.809891       3.430031 
1 1 1 19 19 9  o 165.8388 1.681317  275.5586       3.942090  267.9652       7.884180  283.1519       7.884180  163.5494 2.410336  168.1282 2.344693  -4.578751      3.362634 
1 1 1 19 19 10 o 50.73190 5.345321  28.06316       3.457407  15.31599       6.914814  40.81033       6.914814  37.88218 9.204388  63.58163 5.437745  -25.69946      10.69064 
1 1 1 19 19 11 o 29.96491 6.030251  8.595049       3.085816  1.292489       6.171633  15.89761       6.171633  21.23685 8.823050  38.69297 8.222500  -17.45613      12.06050 
1 1 1 19 19 12 o 53.23301 4.614786  28.80634       3.473563  28.20856       6.947125  29.40411       6.947125  52.67154 6.594762  53.79448 6.457099  -1.122940      9.229572 
1 1 1 19 19 13 f 54.49577 4.562991  30.42195       3.473563  25.04197       6.947125  35.80193       6.947125  49.55962 7.008857  59.43192 5.844609  -9.872295      9.125981 
1 1 1 19 19 14 o 27.08990 6.918088  6.478599       3.425095  7.916492       6.850189  5.040706       6.850189  28.63070 9.861876  25.54910 9.704802  3.081600       13.83618 
1 1 1 19 19 15 o 85.18147 2.810776  73.25179       3.376626  67.01553       6.753253  79.48805       6.753253  81.52090 4.142038  88.84205 3.800708  -7.321152      5.621553 
1 1 1 19 19 16 o 64.76367 3.916228  42.61981       3.586656  42.10282       7.173312  43.13680       7.173312  64.36453 5.572410  65.16281 5.504146  -0.7982788     7.832457 
1 1 1 19 19 17 o 34.55933 6.359366  12.95720       3.198909  16.38229       6.397818  9.532103       6.397818  38.98083 8.444444  30.13782 9.510917  8.843010       12.71873 
1 1 1 19 19 18 o 24.81951 6.909907  3.683592       3.667436  0.4523710      7.334872  6.914814       7.334872  21.97053 9.393632  27.66849 10.13642  -5.697964      13.81981 
1 1 1 19 19 19 o 44.44771 14.48716  22.65086       14.76668  22.65086       14.76668  ?              ?         44.44771 14.48716  ?        ?         ?              ?        
1 1 1 19 19 20 o 55.76498 11.85747  35.31725       12.82795  35.31725       12.82795  ?              ?         55.76498 11.85747  ?        ?         ?              ?        
1 1 1 19 19 21 o 39.26256 14.63027  16.54385       15.38061  16.54385       15.38061  ?              ?         39.26256 14.63027  ?        ?         ?              ?        
1 1 1 19 19 22 o 41.31726 15.10702  19.45195       16.28536  19.45195       16.28536  ?              ?         41.31726 15.10702  ?        ?         ?              ?        
1 1 1 19 19 23 o 46.74630 14.33300  27.14226       14.66974  27.14226       14.66974  ?              ?         46.74630 14.33300  ?        ?         ?              ?        
1 1 1 19 19 24 o 39.75221 15.40838  17.77172       17.51322  17.77172       17.51322  ?              ?         39.75221 15.40838  ?        ?         ?              ?        
1 1 1 19 19 25 o 32.70796 14.68326  2.100294       20.00126  2.100294       20.00126  ?              ?         32.70796 14.68326  ?        ?         ?              ?        
1 1 1 19 19 26 o 43.50255 15.59800  25.84977       17.28703  25.84977       17.28703  ?              ?         43.50255 15.59800  ?        ?         ?              ?        
1 1 1 19 20 0  o 273.5172 3.338456  749.6433       18.25640  749.6433       18.25640  749.6433       18.25640  273.5172 3.338456  273.5172 3.338456  0.000000       0.000000 
1 1 1 19 20 1  o 143.6529 1.932612  206.8143       3.925934  203.9547       7.851868  209.6740       7.851868  142.6576 2.751998  144.6483 2.714124  -1.990662      3.865225 
1 1 1 19 20 2  o 155.8191 1.691855  243.7310       3.715904  220.9509       7.431809  266.5112       7.431809  148.5093 2.502136  163.1289 2.277895  -14.61960      3.383709 
1 1 1 19 20 3  o 123.5080 2.139990  153.1114       3.732061  162.9182       7.464121  143.3047       7.464121  127.4781 2.927609  119.5380 3.122072  7.940170       4.279980 
1 1 1 19 20 4  o 82.02299 3.152256  68.72808       3.570500  85.65968       7.140999  51.79648       7.140999  92.34425 3.866510  71.70174 4.979655  20.64251       6.304512 
1 1 1 19 20 5  o 81.88737 3.325569  67.58099       3.845154  71.92699       7.690307  63.23500       7.690307  84.54101 4.548270  79.23373 4.852925  5.307281       6.651138 
1 1 1 19 20 6  o 88.37373 3.002607  78.59946       3.748217  74.22115       7.496434  82.97776       7.496434  85.89658 4.363639  90.85089 4.125680  -4.954308      6.005213 
1 1 1 19 20 7  o 52.20942 4.889333  27.86928       3.570500  23.20017       7.140999  32.53840       7.140999  47.73789 7.479383  56.68094 6.299295  -8.943054      9.778666 
1 1 1 19 20 8  o 65.49841 3.474038  43.42761       3.198909  48.82376       6.397818  38.03148       6.397818  69.61770 4.594965  61.37911 5.211723  8.238586       6.948076 
1 1 1 19 20 9  o 99.27083 2.469514  99.18234       3.457407  107.6320       6.914814  90.73270       6.914814  103.5267 3.339629  95.01498 3.638802  8.511711       4.939028 
1 1 1 19 20 10 o 33.32629 6.214906  11.77780       3.101973  7.076375       6.203945  16.47923       6.203945  27.25363 9.385400  39.39895 8.149509  -12.14532      12.42981 
1 1 1 19 20 11 o 81.00307 3.187795  66.15926       3.651280  67.43559       7.302560  64.88292       7.302560  81.79089 4.464165  80.21523 4.551854  1.575661       6.375589 
1 1 1 19 20 12 o 37.21542 5.696799  14.83131       3.295846  26.33446       6.591691  3.328158       6.591691  50.84552 6.482077  23.58531 9.369992  27.26021       11.39360 
1 1 1 19 20 13 o 95.70331 2.544190  92.20292       3.441251  88.43853       6.882501  95.96727       6.882501  93.73662 3.671191  97.67001 3.523345  -3.933388      5.088379 
1 1 1 19 20 14 f 64.82639 3.934549  42.73291       3.602812  45.10785       7.205624  40.35795       7.205624  66.65816 5.404907  62.99461 5.719239  3.663559       7.869099 
1 1 1 19 20 15 o 49.19978 4.993527  24.86425       3.473563  24.23416       6.947125  25.49434       6.947125  48.55944 7.153219  49.84011 6.969412  -1.280674      9.987055 
1 1 1 19 20 16 o 59.75129 4.266461  36.52896       3.602812  35.02644       7.205624  38.03148       7.205624  58.49398 6.159286  61.00860 5.905416  -2.514618      8.532922 
1 1 1 19 20 17 o 37.56810 6.590865  15.47755       3.522031  18.61184       7.044063  12.34327       7.044063  41.42671 8.770518  33.70948 9.840528  7.717232       13.18173 
1 1 1 19 20 18 o 23.64393 10.97825  -8.562737      12.47251  -8.562737      12.47251  ?              ?         23.64393 10.97825  ?        ?         ?              ?        
1 1 1 19 20 19 o 93.59373 5.760316  92.91377       7.496434  111.5094       14.99287  74.31809       14.99287  103.5280 7.240973  83.65948 8.960651  19.86852       11.52063 
1 1 1 19 20 20 o 63.12279 13.36069  47.07890       16.34998  47.07890       16.34998  ?              ?         63.12279 13.36069  ?        ?         ?              ?        
1 1 1 19 20 21 o 34.73846 13.74138  10.92153       14.12044  10.92153       14.12044  ?              ?         34.73846 13.74138  ?        ?         ?              ?        
1 1 1 19 20 22 o 30.17975 12.92492  3.909778       13.92656  3.909778       13.92656  ?              ?         30.17975 12.92492  ?        ?         ?              ?        
1 1 1 19 20 23 o 36.00256 15.04194  10.75997       18.09484  10.75997       18.09484  ?              ?         36.00256 15.04194  ?        ?         ?              ?        
1 1 1 19 20 24 o 52.99055 15.58819  37.77298       17.61016  37.77298       17.61016  ?              ?         52.99055 15.58819  ?        ?         ?              ?        
1 1 1 19 20 25 o 48.08368 16.51292  33.31390       19.19345  33.31390       19.19345  ?              ?         48.08368 16.51292  ?        ?         ?              ?        
1 1 1 19 21 0  f 14.06268 9.934927  -10.24297      10.43684  -10.24297      10.43684  -10.24297      10.43684  14.06268 9.934927  14.06268 9.934927  0.000000       0.000000 
1 1 1 19 21 1  o 99.94545 2.717518  100.5879       3.828998  91.44357       7.657995  109.7323       7.657995  95.37077 4.014854  104.5201 3.663407  -9.149345      5.435035 
1 1 1 19 21 2  o 51.79473 4.748092  27.41691       3.441251  22.90936       6.882501  31.92447       6.882501  47.44337 7.253386  56.14609 6.129101  -8.702721      9.496183 
1 1 1 19 21 3  o 162.8885 1.893846  266.0103       4.362149  261.3735       8.724298  270.6471       8.724298  161.4652 2.701602  164.3118 2.654799  -2.846588      3.787692 
1 1 1 19 21 4  o 148.9548 1.995401  222.6150       4.200588  231.9694       8.401175  213.2606       8.401175  152.0948 2.761822  145.8148 2.880770  6.280029       3.990802 
1 1 1 19 21 5  o 47.09861 5.424024  26.09212       3.828998  52.92741       7.657995  -0.7431809     7.657995  72.36887 5.290946  21.82834 9.470271  50.54053       10.84805 
1 1 1 19 21 6  o 52.77569 5.346755  28.46706       3.990559  28.62862       7.981117  28.30550       7.981117  52.92876 7.539491  52.62262 7.583352  0.3061333      10.69351 
1 1 1 19 21 7  o 112.7044 2.554363  127.6656       4.071339  127.3424       8.142678  127.9887       8.142678  112.5610 3.617006  112.8477 3.607816  -0.2866974     5.108725 
1 1 1 19 21 8  o 84.35194 3.053938  71.99162       3.618968  81.45909       7.237936  62.52414       7.237936  89.96384 4.022692  78.74005 4.596096  11.22379       6.107876 
1 1 1 19 21 9  o 70.40768 3.840559  50.97252       3.732061  63.59044       7.464121  38.35460       7.464121  79.36830 4.702206  61.44707 6.073618  17.92123       7.681118 
1 1 1 19 21 10 o 107.4874 2.439630  116.6794       3.683592  101.2019       7.367185  132.1570       7.367185  100.2877 3.673025  114.6871 3.211862  -14.39941      4.879259 
1 1 1 19 21 11 o 92.77551 2.992450  86.83909       3.925934  85.62737       7.851868  88.05078       7.851868  92.12249 4.261645  93.42854 4.202071  -1.306053      5.984900 
1 1 1 19 21 12 o 68.79369 3.940496  48.12904       3.828998  45.43098       7.657995  50.82711       7.657995  66.83270 5.729228  70.75467 5.411654  -3.921967      7.880992 
1 1 1 19 21 13 o 28.29567 5.693020  4.087494       3.425095  18.19178       6.850189  -10.01679      6.850189  41.12363 8.606654  15.46770 7.454355  25.65592       11.38604 
1 1 1 19 21 14 o 47.32024 5.512087  23.55560       3.602812  21.97231       7.205624  25.13890       7.205624  45.30210 8.258906  49.33838 7.302251  -4.036270      11.02417 
1 1 1 19 21 15 o 42.94810 6.051153  19.74277       3.602812  23.07092       7.205624  16.41460       7.205624  47.17648 7.636882  38.71974 9.388494  8.456738       12.10231 
1 1 1 19 21 16 o 148.6053 2.130031  222.2273       4.475242  216.2657       8.950483  228.1889       8.950483  146.5994 3.052701  150.6111 2.971389  -4.011703      4.260063 
1 1 1 19 21 17 o 100.3825 2.792940  102.0097       3.958246  95.25640       7.916492  108.7629       7.916492  97.01871 4.079879  103.7462 3.815315  -6.727531      5.585879 
1 1 1 19 21 18 o 25.56203 11.81712  -7.916492      14.24969  -7.916492      14.24969  ?              ?         25.56203 11.81712  ?        ?         ?              ?        
1 1 1 19 21 19 o 86.21443 8.938717  79.45573       15.41293  79.45573       15.41293  ?              ?         86.21443 8.938717  ?        ?         ?              ?        
1 1 1 19 21 20 o 111.8371 5.677322  128.8288       12.69870  128.8288       12.69870  ?              ?         111.8371 5.677322  ?        ?         ?              ?        
1 1 1 19 21 21 o 70.97432 12.65612  59.48679       17.31935  59.48679       17.31935  ?              ?         70.97432 12.65612  ?        ?         ?              ?        
1 1 1 19 21 22 o 66.68536 14.66704  56.28788       19.03189  56.28788       19.03189  ?              ?         66.68536 14.66704  ?        ?         ?              ?        
1 1 1 19 21 23 o 36.65609 14.75588  14.21737       16.60848  14.21737       16.60848  ?              ?         36.65609 14.75588  ?        ?         ?              ?        
1 1 1 19 22 0  f 52.51591 9.881373  30.63198       9.338230  30.63198       9.338230  30.63198       9.338230  52.51591 9.881373  52.51591 9.881373  0.000000       0.000000 
1 1 1 19 22 1  o 94.69011 2.900634  90.60345       3.861310  101.8804       7.722619  79.32648       7.722619  100.6448 3.836572  88.73544 4.351485  11.90934       5.801267 
1 1 1 19 22 2  o 88.58778 3.044174  79.06799       3.812841  81.10366       7.625682  77.03231       7.625682  89.73675 4.248919  87.43883 4.360581  2.297920       6.088348 
1 1 1 19 22 3  o 37.31374 7.031107  14.97671       3.812841  17.57784       7.625682  12.37558       7.625682  40.40834 9.571005  34.21915 10.30251  6.189190       14.06221 
1 1 1 19 22 4  o 83.89675 2.985373  70.95762       3.538188  74.77046       7.076375  67.14478       7.076375  86.16909 4.106099  81.62441 4.334717  4.544678       5.970747 
1 1 1 19 22 5  f 72.12630 3.747160  52.73353       3.812841  48.53295       7.625682  56.93412       7.625682  69.21433 5.508745  75.03827 5.081196  -5.823936      7.494319 
1 1 1 19 22 6  o 42.11100 5.786352  19.40348       3.909778  38.67772       7.819556  0.1292489      7.819556  61.63574 6.343362  22.58626 9.679318  39.04948       11.57270 
1 1 1 19 22 7  o 77.78288 4.158870  63.59044       4.329836  86.69366       8.659673  40.48721       8.659673  92.63398 4.674134  62.93177 6.880208  29.70221       8.317739 
1 1 1 19 22 8  o 67.67046 4.208997  47.93517       3.845154  64.01050       7.690307  31.85984       7.690307  79.54811 4.833745  55.79280 6.891845  23.75531       8.417994 
1 1 1 19 22 9  o 26.17933 7.191913  4.022871       4.006714  -0.5493076     8.013429  8.595049       8.013429  22.31496 9.684565  30.04370 10.63502  -7.728737      14.38383 
1 1 1 19 22 10 o 44.38172 6.291202  21.43915       3.861310  29.59799       7.722619  13.28032       7.722619  53.67503 7.193865  35.08841 10.32304  18.58662       12.58240 
1 1 1 19 22 11 o 30.69019 6.870620  4.782208       4.491398  -10.69534      8.982796  20.25976       8.982796  18.49810 8.821878  42.88227 10.53547  -24.38416      13.74124 
1 1 1 19 22 12 o 22.89239 6.932542  0.4685271      4.006714  0.7754931      8.013429  0.1615611      8.013429  23.10855 9.847377  22.67623 9.760622  0.4323235      13.86508 
1 1 1 19 22 13 o 95.51918 3.419717  93.38230       4.556022  75.86908       9.112044  110.8955       9.112044  86.35180 5.276118  104.6866 4.352061  -18.33475      6.839434 
1 1 1 19 22 14 o 44.09660 6.548267  21.29375       3.958246  24.10491       7.916492  18.48259       7.916492  47.26183 8.701171  40.93138 9.788199  6.330444       13.09653 
1 1 1 19 22 15 o 26.78563 6.734568  4.087495       3.812841  -5.008393      7.625682  13.18338       7.625682  18.92044 8.707151  34.65081 10.27634  -15.73037      13.46914 
1 1 1 19 22 16 o 50.44233 5.537384  27.35229       3.764373  21.06756       7.528745  33.63702       7.528745  43.86487 8.891894  57.01979 6.601871  -13.15492      11.07477 
1 1 1 19 22 17 o 36.83302 6.271902  15.04134       3.247378  12.53714       6.494755  17.54553       6.494755  33.62390 9.333541  40.04215 8.380455  -6.418247      12.54380 
1 1 1 19 22 18 o 23.95962 11.09027  -7.367185      12.60176  -7.367185      12.60176  ?              ?         23.95962 11.09027  ?        ?         ?              ?        
1 1 1 19 22 19 o 37.55806 14.66703  14.54050       15.92992  14.54050       15.92992  ?              ?         37.55806 14.66703  ?        ?         ?              ?        
1 1 1 19 22 20 o 82.16106 10.63820  75.25515       17.48091  75.25515       17.48091  ?              ?         82.16106 10.63820  ?        ?         ?              ?        
1 1 1 19 22 21 o 21.66394 10.58395  -22.29543      15.18674  -22.29543      15.18674  ?              ?         21.66394 10.58395  ?        ?         ?              ?        
1 1 1 19 22 22 o 37.83046 14.91242  16.60848       16.57616  16.60848       16.57616  ?              ?         37.83046 14.91242  ?        ?         ?              ?        
1 1 1 19 22 23 o 33.68367 14.75840  7.528745       18.96727  7.528745       18.96727  ?              ?         33.68367 14.75840  ?        ?         ?              ?        
1 1 1 19 23 0  o 30.68028 15.31685  14.70206       11.34159  14.70206       11.34159  14.70206       11.34159  30.68028 15.31685  30.68028 15.31685  0.000000       0.000000 
1 1 1 19 23 1  o 62.47808 4.731622  41.02036       3.990559  54.73689       7.981117  27.30382       7.981117  73.45516 5.432645  51.50100 7.748507  21.95416       9.463243 
1 1 1 19 23 2  o 96.23128 2.748999  93.70541       3.715904  106.1456       7.431809  81.26521       7.431809  102.6950 3.618390  89.76758 4.139473  12.92741       5.497998 
1 1 1 19 23 3  o 147.4382 2.039850  218.4306       4.249056  229.6106       8.498112  207.2505       8.498112  151.2296 2.809672  143.6468 2.957990  7.582840       4.079701 
1 1 1 19 23 4  o 71.46092 4.191327  52.00650       4.232900  54.18758       8.465800  49.82543       8.465800  72.98698 5.799527  69.93486 6.052633  3.052124       8.382653 
1 1 1 19 23 5  o 75.17853 3.936326  57.43496       4.184432  56.32019       8.368864  58.54973       8.368864  74.43711 5.621432  75.91994 5.511637  -1.482834      7.872652 
1 1 1 19 23 6  o 78.66741 3.995442  62.94419       4.442930  60.74696       8.885859  65.14143       8.885859  77.27088 5.749811  80.06394 5.549226  -2.793060      7.990885 
1 1 1 19 23 7  o 107.2113 3.197086  116.2109       4.846832  118.2627       9.693664  114.1590       9.693664  108.1682 4.480829  106.2544 4.561536  1.913818       6.394172 
1 1 1 19 23 8  o 94.03218 2.961057  89.47252       3.925934  97.35670       7.851868  81.58834       7.851868  98.22446 3.996901  89.83990 4.369923  8.384560       5.922114 
1 1 1 19 23 9  f 32.81433 6.690434  10.16219       3.925934  20.55057       7.851868  -0.2261855     7.851868  43.42337 9.310058  22.20530 9.610953  21.21807       13.38087 
1 1 1 19 23 10 o 144.7939 2.247012  211.3704       4.588334  193.2593       9.176668  229.4814       9.176668  138.5399 3.311923  151.0480 3.037666  -12.50813      4.494024 
1 1 1 19 23 11 o 107.4802 2.736646  117.0510       4.135963  102.7852       8.271927  131.3168       8.271927  100.8437 4.101361  114.1167 3.624329  -13.27299      5.473292 
1 1 1 19 23 12 o 32.54179 7.530022  11.18003       4.022871  9.402855       8.045741  12.95720       8.045741  30.61322 10.67402  34.47037 10.62404  -3.857151      15.06004 
1 1 1 19 23 13 o 68.55754 4.283300  48.24214       4.152120  49.27613       8.304239  47.20815       8.304239  69.31165 5.990508  67.80344 6.123760  1.508209       8.566600 
1 1 1 19 23 14 o 90.22511 3.242669  82.78390       4.135963  85.40118       8.271927  80.16660       8.271927  91.67552 4.511524  88.77469 4.658945  2.900833       6.485339 
1 1 1 19 23 15 o 22.72242 9.830309  0.2261855      8.207302  0.2261855      8.207302  ?              ?         22.72242 9.830309  ?        ?         ?              ?        
1 1 1 19 23 16 o 63.82484 4.947264  42.60365       4.442930  37.86992       8.885859  47.33739       8.885859  60.11646 7.390537  67.53323 6.578879  -7.416763      9.894528 
1 1 1 19 23 17 o 33.17702 12.36440  11.11540       10.98615  11.11540       10.98615  ?              ?         33.17702 12.36440  ?        ?         ?              ?        
1 1 1 19 23 18 o 91.25225 9.241951  90.44189       16.86698  90.44189       16.86698  ?              ?         91.25225 9.241951  ?        ?         ?              ?        
1 1 1 19 23 19 o 78.15810 8.619832  65.98154       13.47419  65.98154       13.47419  ?              ?         78.15810 8.619832  ?        ?         ?              ?        
1 1 1 19 23 20 o 30.35333 13.10743  4.394461       14.54050  4.394461       14.54050  ?              ?         30.35333 13.10743  ?        ?         ?              ?        
1 1 1 19 23 21 o 47.55751 15.93630  31.82753       17.86865  31.82753       17.86865  ?              ?         47.55751 15.93630  ?        ?         ?              ?        
1 1 1 19 24 0  o 19.68806 12.69106  1.518674       11.18003  1.518674       11.18003  1.518674       11.18003  19.68806 12.69106  19.68806 12.69106  0.000000       0.000000 
1 1 1 19 24 1  o 90.95029 3.358291  83.85018       4.313681  78.87411       8.627361  88.82628       8.627361  88.21469 4.889980  93.68590 4.604408  -5.471207      6.716582 
1 1 1 19 24 2  o 30.38258 7.687663  8.530425       4.265213  5.493076       8.530425  11.56777       8.530425  27.46164 10.73119  33.30353 11.01100  -5.841890      15.37533 
1 1 1 19 24 3  o 31.60007 7.738225  9.612884       4.345993  5.557701       8.691985  13.66807       8.691985  27.64454 10.82626  35.55561 11.05950  -7.911072      15.47645 
1 1 1 19 24 4  o 52.03827 6.058089  28.82249       4.313681  24.49266       8.627361  33.15233       8.627361  47.49770 9.416656  56.57884 7.624195  -9.081135      12.11618 
1 1 1 19 24 5  o 35.09808 5.832305  8.481956       4.297524  -12.11708      8.595049  29.08099       8.595049  17.35749 8.361379  52.83866 8.133296  -35.48116      11.66461 
1 1 1 19 24 6  o 100.3774 3.425962  102.2520       4.862988  103.6253       9.725976  100.8787       9.725976  101.0615 4.811912  99.69336 4.877946  1.368111       6.851923 
1 1 1 19 24 7  o 42.09579 7.183246  19.56505       4.232900  20.55057       8.465800  18.57952       8.465800  43.21355 9.987864  40.97803 10.32660  2.235512       14.36649 
1 1 1 19 24 8  o 161.5746 2.136215  262.6821       4.879144  253.7802       9.758288  271.5842       9.758288  158.8198 3.072125  164.3294 2.969125  -5.509537      4.272430 
1 1 1 19 24 9  o 59.84372 4.982471  37.02980       4.216744  36.93286       8.433488  37.12674       8.433488  59.76273 7.055809  59.92471 7.036736  -0.1619797     9.964943 
1 1 1 19 24 10 o 85.16992 3.518875  74.22116       4.200588  85.43349       8.401175  63.00882       8.401175  91.75226 4.578185  78.58758 5.345104  13.16468       7.037749 
1 1 1 19 24 11 o 42.11143 10.49840  19.90433       8.821234  19.90433       8.821234  ?              ?         42.11143 10.49840  ?        ?         ?              ?        
1 1 1 19 24 12 o 75.73004 3.779514  58.77591       4.039027  54.41376       8.078053  63.13807       8.078053  72.84998 5.544308  78.61011 5.138050  -5.760132      7.559028 
1 1 1 19 24 13 o 72.16851 4.625535  54.21989       4.685271  46.82039       9.370542  61.61939       9.370542  67.04197 6.988564  77.29505 6.061541  -10.25308      9.251071 
1 1 1 19 24 14 o 25.94554 10.79961  3.198909       9.273605  3.198909       9.273605  ?              ?         25.94554 10.79961  ?        ?         ?              ?        
1 1 1 19 24 15 o 69.53996 4.782383  50.45552       4.701427  48.92069       9.402855  51.99035       9.402855  68.43640 6.869775  70.64352 6.655143  -2.207115      9.564766 
1 1 1 19 24 16 o 38.20395 10.64588  16.80235       8.433488  16.80235       8.433488  ?              ?         38.20395 10.64588  ?        ?         ?              ?        
1 1 1 19 24 17 o 34.43087 12.50775  12.82795       11.14771  12.82795       11.14771  ?              ?         34.43087 12.50775  ?        ?         ?              ?        
1 1 1 19 24 18 o 30.14052 12.44179  6.785565       12.14939  6.785565       12.14939  ?              ?         30.14052 12.44179  ?        ?         ?              ?        
1 1 1 19 24 19 o 26.84857 12.57689  -8.304239      16.93160  -8.304239      16.93160  ?              ?         26.84857 12.57689  ?        ?         ?              ?        
1 1 1 19 24 20 o 26.94175 12.71304  -10.40453      18.12715  -10.40453      18.12715  ?              ?         26.94175 12.71304  ?        ?         ?              ?        
1 1 1 19 25 0  o 42.36274 16.09884  25.65590       12.76332  25.65590       12.76332  25.65590       12.76332  42.36274 16.09884  42.36274 16.09884  0.000000       0.000000 
1 1 1 19 25 1  o 80.92896 3.989925  67.24171       4.523710  77.61394       9.047421  56.86950       9.047421  87.33718 5.179593  74.52073 6.070405  12.81645       7.979849 
1 1 1 19 25 2  o 46.97789 9.685274  24.16954       8.788922  24.16954       8.788922  ?              ?         46.97789 9.685274  ?        ?         ?              ?        
1 1 1 19 25 3  o 45.28080 9.871708  22.58624       8.691985  22.58624       8.691985  ?              ?         45.28080 9.871708  ?        ?         ?              ?        
1 1 1 19 25 4  o 24.52945 10.40841  1.389425       8.885859  1.389425       8.885859  ?              ?         24.52945 10.40841  ?        ?         ?              ?        
1 1 1 19 25 5  o 36.39027 11.42059  14.57281       9.241293  14.57281       9.241293  ?              ?         36.39027 11.42059  ?        ?         ?              ?        
1 1 1 19 25 6  o 25.28179 10.44115  2.972723       8.562737  2.972723       8.562737  ?              ?         25.28179 10.44115  ?        ?         ?              ?        
1 1 1 19 25 7  o 59.94791 8.273726  37.74067       9.919850  37.74067       9.919850  ?              ?         59.94791 8.273726  ?        ?         ?              ?        
1 1 1 19 25 8  o 41.86056 10.92352  19.83970       9.241293  19.83970       9.241293  ?              ?         41.86056 10.92352  ?        ?         ?              ?        
1 1 1 19 25 9  o 26.36266 10.88602  3.618968       9.305918  3.618968       9.305918  ?              ?         26.36266 10.88602  ?        ?         ?              ?        
1 1 1 19 25 10 o 27.69800 10.75008  6.268569       8.530425  6.268569       8.530425  ?              ?         27.69800 10.75008  ?        ?         ?              ?        
1 1 1 19 25 11 o 60.82889 4.886855  38.88776       4.135963  31.18129       8.271927  46.59421       8.271927  54.49435 7.589711  67.16343 6.158059  -12.66908      9.773710 
1 1 1 19 25 12 o 70.28735 4.546547  51.32795       4.507554  47.20815       9.015107  55.44776       9.015107  67.35666 6.692069  73.21804 6.156343  -5.861382      9.093094 
1 1 1 19 25 13 o 42.40675 11.02425  20.80906       9.435166  20.80906       9.435166  ?              ?         42.40675 11.02425  ?        ?         ?              ?        
1 1 1 19 25 14 o 38.46087 11.38849  17.19010       9.370542  17.19010       9.370542  ?              ?         38.46087 11.38849  ?        ?         ?              ?        
1 1 1 19 25 15 o 29.97132 11.38816  8.530425       9.435166  8.530425       9.435166  ?              ?         29.97132 11.38816  ?        ?         ?              ?        
1 1 1 19 25 16 f 65.44151 6.813849  45.17247       8.918171  45.17247       8.918171  ?              ?         65.44151 6.813849  ?        ?         ?              ?        
1 1 1 19 25 17 o 61.36545 8.767121  41.23038       10.75997  41.23038       10.75997  ?              ?         61.36545 8.767121  ?        ?         ?              ?        
1 1 1 19 25 18 o 44.77761 11.37517  24.33110       10.21066  24.33110       10.21066  ?              ?         44.77761 11.37517  ?        ?         ?              ?        
1 1 1 19 25 19 o 79.37040 9.607717  72.02392       15.25136  72.02392       15.25136  ?              ?         79.37040 9.607717  ?        ?         ?              ?        
1 1 1 19 26 0  o 18.67105 12.67021  -4.168275      13.60344  -4.168275      13.60344  -4.168275      13.60344  18.67105 12.67021  18.67105 12.67021  0.000000       0.000000 
1 1 1 19 26 1  o 45.05917 8.885811  22.19849       7.722619  22.19849       7.722619  ?              ?         45.05917 8.885811  ?        ?         ?              ?        
1 1 1 19 26 2  o 46.54190 10.33852  24.29879       9.370542  24.29879       9.370542  ?              ?         46.54190 10.33852  ?        ?         ?              ?        
1 1 1 19 26 3  o 57.96917 5.300620  35.22031       4.329836  38.51616       8.659673  31.92447       8.659673  60.81193 7.120045  55.12642 7.854377  5.685509       10.60124 
1 1 1 19 26 4  o 68.79204 4.905846  49.25996       4.766051  46.36803       9.532103  52.15191       9.532103  66.69009 7.146566  70.89398 6.722788  -4.203888      9.811691 
1 1 1 19 26 5  o 94.18770 3.632348  91.89594       4.733739  70.50525       9.467479  113.2866       9.467479  82.83235 5.714844  105.5431 4.485126  -22.71070      7.264695 
1 1 1 19 26 6  o 42.21473 10.87996  20.32438       9.241293  20.32438       9.241293  ?              ?         42.21473 10.87996  ?        ?         ?              ?        
1 1 1 19 26 7  o 33.00524 10.96921  11.82627       8.465800  11.82627       8.465800  ?              ?         33.00524 10.96921  ?        ?         ?              ?        
1 1 1 19 26 8  o 24.69986 10.71194  0.4846832      9.790600  0.4846832      9.790600  ?              ?         24.69986 10.71194  ?        ?         ?              ?        
1 1 1 19 26 9  o 24.00925 10.56944  -0.6785564     9.822913  -0.6785564     9.822913  ?              ?         24.00925 10.56944  ?        ?         ?              ?        
1 1 1 19 26 10 o 30.80200 11.60293  9.112044       9.725976  9.112044       9.725976  ?              ?         30.80200 11.60293  ?        ?         ?              ?        
1 1 1 19 26 11 o 29.95975 11.52460  8.207302       9.758288  8.207302       9.758288  ?              ?         29.95975 11.52460  ?        ?         ?              ?        
1 1 1 19 26 12 o 34.84246 11.48064  13.73269       9.273605  13.73269       9.273605  ?              ?         34.84246 11.48064  ?        ?         ?              ?        
1 1 1 19 26 13 o 25.63350 10.67896  3.489719       9.079732  3.489719       9.079732  ?              ?         25.63350 10.67896  ?        ?         ?              ?        
1 1 1 19 26 14 o 52.12514 9.291327  30.59967       9.338230  30.59967       9.338230  ?              ?         52.12514 9.291327  ?        ?         ?              ?        
1 1 1 19 26 15 o 58.33308 9.610618  37.96685       11.21234  37.96685       11.21234  ?              ?         58.33308 9.610618  ?        ?         ?              ?        
1 1 1 19 26 16 o 66.23708 10.58584  50.47168       14.02350  50.47168       14.02350  ?              ?         66.23708 10.58584  ?        ?         ?              ?        
1 1 1 19 26 17 o 26.67696 12.13872  -1.583298      14.24969  -1.583298      14.24969  ?              ?         26.67696 12.13872  ?        ?         ?              ?        
1 1 1 19 26 18 o 105.0698 6.150621  117.1318       12.92488  117.1318       12.92488  ?              ?         105.0698 6.150621  ?        ?         ?              ?        
1 1 1 19 27 0  o 108.5295 6.707111  121.4616       14.44356  121.4616       14.44356  121.4616       14.44356  108.5295 6.707111  108.5295 6.707111  0.000000       0.000000 
1 1 1 19 27 1  o 109.8159 2.740117  122.3340       4.249056  114.6760       8.498112  129.9920       8.498112  106.3292 3.996134  113.3027 3.750182  -6.973473      5.480233 
1 1 1 19 27 2  o 53.21643 9.511647  31.34285       9.758288  31.34285       9.758288  ?              ?         53.21643 9.511647  ?        ?         ?              ?        
1 1 1 19 27 3  o 155.9238 2.640896  246.4130       5.816198  260.4041       11.63240  232.4218       11.63240  160.4104 3.625825  151.4373 3.840666  8.973099       5.281791 
1 1 1 19 27 4  o 27.42308 11.14480  4.943769       9.596727  4.943769       9.596727  ?              ?         27.42308 11.14480  ?        ?         ?              ?        
1 1 1 19 27 5  o 29.98185 11.61658  7.948804       9.952163  7.948804       9.952163  ?              ?         29.98185 11.61658  ?        ?         ?              ?        
1 1 1 19 27 6  o 20.03467 9.385641  -7.528745      9.435166  -7.528745      9.435166  ?              ?         20.03467 9.385641  ?        ?         ?              ?        
1 1 1 19 27 7  o 16.93024 8.349090  -20.29207      10.24297  -20.29207      10.24297  ?              ?         16.93024 8.349090  ?        ?         ?              ?        
1 1 1 19 27 8  o 18.45534 8.862077  -11.69702      9.467479  -11.69702      9.467479  ?              ?         18.45534 8.862077  ?        ?         ?              ?        
1 1 1 19 27 9  o 43.97686 12.06062  23.00630       10.92153  23.00630       10.92153  ?              ?         43.97686 12.06062  ?        ?         ?              ?        
1 1 1 19 27 10 o 40.36691 12.54024  19.64583       11.18003  19.64583       11.18003  ?              ?         40.36691 12.54024  ?        ?         ?              ?        
1 1 1 19 27 11 f 80.16772 4.672932  67.92027       5.250735  58.00043       10.50147  77.84012       10.50147  73.98078 7.097431  86.35465 6.080431  -12.37387      9.345863 
1 1 1 19 27 12 o 43.76537 12.32450  23.49098       11.24465  23.49098       11.24465  ?              ?         43.76537 12.32450  ?        ?         ?              ?        
1 1 1 19 27 13 o 62.99324 8.335394  43.33068       10.50147  43.33068       10.50147  ?              ?         62.99324 8.335394  ?        ?         ?              ?        
1 1 1 19 27 14 o 28.95422 11.74335  7.044063       10.63072  7.044063       10.63072  ?              ?         28.95422 11.74335  ?        ?         ?              ?        
1 1 1 19 27 15 o 49.43018 10.18638  29.08099       9.725976  29.08099       9.725976  ?              ?         49.43018 10.18638  ?        ?         ?              ?        
1 1 1 19 27 16 o 25.59936 11.67856  -2.132606      13.37726  -2.132606      13.37726  ?              ?         25.59936 11.67856  ?        ?         ?              ?        
1 1 1 19 28 0  o 23.73158 15.14183  5.073017       15.44524  5.073017       15.44524  5.073017       15.44524  23.73158 15.14183  23.73158 15.14183  0.000000       0.000000 
1 1 1 19 28 1  o 102.1700 4.100326  108.5852       5.864666  125.7591       11.72933  91.41125       11.72933  110.5746 5.303813  93.76536 6.254620  16.80920       8.200652 
1 1 1 19 28 2  o 58.55266 9.519391  37.44986       11.14771  37.44986       11.14771  ?              ?         58.55266 9.519391  ?        ?         ?              ?        
1 1 1 19 28 3  o 75.13607 7.224828  59.48679       10.85690  59.48679       10.85690  ?              ?         75.13607 7.224828  ?        ?         ?              ?        
1 1 1 19 28 4  o 41.30518 11.55769  20.13051       9.919850  20.13051       9.919850  ?              ?         41.30518 11.55769  ?        ?         ?              ?        
1 1 1 19 28 5  o 43.92789 11.80733  23.03861       10.59841  23.03861       10.59841  ?              ?         43.92789 11.80733  ?        ?         ?              ?        
1 1 1 19 28 6  o 110.8604 3.353045  126.1792       5.250735  119.2967       10.50147  133.0617       10.50147  107.7563 4.872787  113.9645 4.607341  -6.208252      6.706090 
1 1 1 19 28 7  o 25.69286 11.21216  1.130928       10.85690  1.130928       10.85690  ?              ?         25.69286 11.21216  ?        ?         ?              ?        
1 1 1 19 28 8  o 81.15691 6.549485  69.24507       10.63072  69.24507       10.63072  ?              ?         81.15691 6.549485  ?        ?         ?              ?        
1 1 1 19 28 9  o 37.81299 12.31068  17.31935       10.66303  17.31935       10.66303  ?              ?         37.81299 12.31068  ?        ?         ?              ?        
1 1 1 19 28 10 o 34.30838 12.30547  13.70038       10.75997  13.70038       10.75997  ?              ?         34.30838 12.30547  ?        ?         ?              ?        
1 1 1 19 28 11 o 39.16382 12.45363  19.06421       10.95384  19.06421       10.95384  ?              ?         39.16382 12.45363  ?        ?         ?              ?        
1 1 1 19 28 12 o 74.17833 7.252770  59.35754       10.75997  59.35754       10.75997  ?              ?         74.17833 7.252770  ?        ?         ?              ?        
1 1 1 19 28 13 o 65.85236 9.151118  49.37306       12.05246  49.37306       12.05246  ?              ?         65.85236 9.151118  ?        ?         ?              ?        
1 1 1 19 28 14 o 45.26554 12.48637  26.30214       11.66471  26.30214       11.66471  ?              ?         45.26554 12.48637  ?        ?         ?              ?        
1 1 1 19 29 0  o 76.44138 10.57454  63.94587       15.83298  63.94587       15.83298  63.94587       15.83298  76.44138 10.57454  76.44138 10.57454  0.000000       0.000000 
1 1 1 19 29 1  o 72.66896 8.559503  57.58036       12.44020  57.58036       12.44020  ?              ?         72.66896 8.559503  ?        ?         ?              ?        
1 1 1 19 29 2  o 28.00914 11.50612  5.686950       10.33991  5.686950       10.33991  ?              ?         28.00914 11.50612  ?        ?         ?              ?        
1 1 1 19 29 3  o 59.84687 9.394519  39.84096       11.24465  39.84096       11.24465  ?              ?         59.84687 9.394519  ?        ?         ?              ?        
1 1 1 19 29 4  o 65.27601 8.489405  46.62653       11.08309  46.62653       11.08309  ?              ?         65.27601 8.489405  ?        ?         ?              ?        
1 1 1 19 29 5  o 21.63176 10.15917  -8.142678      11.30927  -8.142678      11.30927  ?              ?         21.63176 10.15917  ?        ?         ?              ?        
1 1 1 19 29 6  o 32.43696 12.26080  11.43852       10.88922  11.43852       10.88922  ?              ?         32.43696 12.26080  ?        ?         ?              ?        
1 1 1 19 29 7  o 59.86341 9.445899  40.16408       11.30927  40.16408       11.30927  ?              ?         59.86341 9.445899  ?        ?         ?              ?        
1 1 1 19 29 8  o 34.42898 12.70173  14.05581       11.53546  14.05581       11.53546  ?              ?         34.42898 12.70173  ?        ?         ?              ?        
1 1 1 19 29 9  o 33.12148 12.43284  13.05413       11.14771  13.05413       11.14771  ?              ?         33.12148 12.43284  ?        ?         ?              ?        
1 1 1 19 29 10 o 36.32515 13.00838  16.96391       12.02014  16.96391       12.02014  ?              ?         36.32515 13.00838  ?        ?         ?              ?        
1 1 1 19 29 11 o 29.43668 11.91773  7.981117       10.92153  7.981117       10.92153  ?              ?         29.43668 11.91773  ?        ?         ?              ?        
1 1 1 19 30 0  o 42.32365 17.50006  29.46874       14.63743  29.46874       14.63743  29.46874       14.63743  42.32365 17.50006  42.32365 17.50006  0.000000       0.000000 
1 1 1 19 30 1  o 42.82648 13.10927  24.42803       12.27864  24.42803       12.27864  ?              ?         42.82648 13.10927  ?        ?         ?              ?        
1 1 1 19 30 2  o 28.39080 12.01622  5.945447       11.79396  5.945447       11.79396  ?              ?         28.39080 12.01622  ?        ?         ?              ?        
1 1 1 19 30 3  o 56.74863 10.89392  39.16240       11.92321  39.16240       11.92321  ?              ?         56.74863 10.89392  ?        ?         ?              ?        
1 1 1 19 30 4  o 17.30955 8.600608  -23.07092      11.50315  -23.07092      11.50315  ?              ?         17.30955 8.600608  ?        ?         ?              ?        
1 1 1 19 30 5  o 39.19738 12.61346  20.00126       11.21234  20.00126       11.21234  ?              ?         39.19738 12.61346  ?        ?         ?              ?        
1 1 1 19 30 6  o 45.02397 12.89833  26.52833       12.21402  26.52833       12.21402  ?              ?         45.02397 12.89833  ?        ?         ?              ?        
1 1 1 20 0  0  o 180.8052 4.276551  327.6136       15.44524  327.6136       15.44524  327.6136       15.44524  180.8052 4.276551  180.8052 4.276551  0.000000       0.000000 
1 1 1 20 0  1  o 319.5123 3.884672  1022.165       24.81578  1022.165       24.81578  1022.165       24.81578  319.5123 3.884672  319.5123 3.884672  0.000000       0.000000 
1 1 1 20 0  2  o 94.51737 3.635472  89.79564       6.850189  89.79564       6.850189  89.79564       6.850189  94.51737 3.635472  94.51737 3.635472  0.000000       0.000000 
1 1 1 20 0  3  o 422.2685 4.929430  1786.284       41.61813  1786.284       41.61813  1786.284       41.61813  422.2685 4.929430  422.2685 4.929430  0.000000       0.000000 
1 1 1 20 0  4  o 60.67439 5.935539  37.93454       7.076375  37.93454       7.076375  37.93454       7.076375  60.67439 5.935539  60.67439 5.935539  0.000000       0.000000 
1 1 1 20 0  5  o 251.3286 3.408393  632.4470       17.12547  632.4470       17.12547  632.4470       17.12547  251.3286 3.408393  251.3286 3.408393  0.000000       0.000000 
1 1 1 20 0  6  o 77.66244 4.440577  60.97314       6.850189  60.97314       6.850189  60.97314       6.850189  77.66244 4.440577  77.66244 4.440577  0.000000       0.000000 
1 1 1 20 0  7  o 194.2841 3.186836  377.9883       12.37558  377.9883       12.37558  377.9883       12.37558  194.2841 3.186836  194.2841 3.186836  0.000000       0.000000 
1 1 1 20 0  8  o 14.62127 9.533407  -0.1938733     6.559380  -0.1938733     6.559380  -0.1938733     6.559380  14.62127 9.533407  14.62127 9.533407  0.000000       0.000000 
1 1 1 20 0  9  o 14.85732 9.635262  0.9693664E-01  6.591691  0.9693664E-01  6.591691  0.9693664E-01  6.591691  14.85732 9.635262  14.85732 9.635262  0.000000       0.000000 
1 1 1 20 0  10 o 146.7881 3.438192  216.0072       10.08141  216.0072       10.08141  216.0072       10.08141  146.7881 3.438192  146.7881 3.438192  0.000000       0.000000 
1 1 1 20 0  11 o 340.1401 4.338184  1159.168       29.50105  1159.168       29.50105  1159.168       29.50105  340.1401 4.338184  340.1401 4.338184  0.000000       0.000000 
1 1 1 20 0  12 o 241.1104 3.566524  582.2984       17.19010  582.2984       17.19010  582.2984       17.19010  241.1104 3.566524  241.1104 3.566524  0.000000       0.000000 
1 1 1 20 0  13 o 159.1910 3.352442  253.9740       10.66303  253.9740       10.66303  253.9740       10.66303  159.1910 3.352442  159.1910 3.352442  0.000000       0.000000 
1 1 1 20 0  14 o 11.17156 8.088778  -14.12044      8.627361  -14.12044      8.627361  -14.12044      8.627361  11.17156 8.088778  11.17156 8.088778  0.000000       0.000000 
1 1 1 20 0  15 o 69.73825 5.775743  49.76081       7.948804  49.76081       7.948804  49.76081       7.948804  69.73825 5.775743  69.73825 5.775743  0.000000       0.000000 
1 1 1 20 0  16 o 86.93635 5.699558  76.77382       9.822913  76.77382       9.822913  76.77382       9.822913  86.93635 5.699558  86.93635 5.699558  0.000000       0.000000 
1 1 1 20 0  17 o 68.29320 8.017068  48.82376       10.69534  48.82376       10.69534  48.82376       10.69534  68.29320 8.017068  68.29320 8.017068  0.000000       0.000000 
1 1 1 20 0  18 o 78.19720 6.877910  62.84726       10.59841  62.84726       10.59841  62.84726       10.59841  78.19720 6.877910  78.19720 6.877910  0.000000       0.000000 
1 1 1 20 0  19 o 24.66506 15.53413  4.039027       15.76836  4.039027       15.76836  4.039027       15.76836  24.66506 15.53413  24.66506 15.53413  0.000000       0.000000 
1 1 1 20 0  20 o 101.8492 5.329018  104.9178       10.79228  104.9178       10.79228  104.9178       10.79228  101.8492 5.329018  101.8492 5.329018  0.000000       0.000000 
1 1 1 20 0  21 o 48.44175 12.72845  28.17625       10.63072  28.17625       10.63072  28.17625       10.63072  48.44175 12.72845  48.44175 12.72845  0.000000       0.000000 
1 1 1 20 0  22 o 23.99500 13.96906  7.561058       10.85690  7.561058       10.85690  7.561058       10.85690  23.99500 13.96906  23.99500 13.96906  0.000000       0.000000 
1 1 1 20 0  23 o 79.55869 6.859874  65.17374       10.75997  65.17374       10.75997  65.17374       10.75997  79.55869 6.859874  79.55869 6.859874  0.000000       0.000000 
1 1 1 20 0  24 o 19.44578 12.60804  0.6785564      11.27696  0.6785564      11.27696  0.6785564      11.27696  19.44578 12.60804  19.44578 12.60804  0.000000       0.000000 
1 1 1 20 0  25 o 220.3078 3.823287  487.3975       16.83466  487.3975       16.83466  487.3975       16.83466  220.3078 3.823287  220.3078 3.823287  0.000000       0.000000 
1 1 1 20 0  26 o 30.68406 16.15534  14.83131       13.02182  14.83131       13.02182  14.83131       13.02182  30.68406 16.15534  30.68406 16.15534  0.000000       0.000000 
1 1 1 20 0  27 o 105.0799 6.981617  113.5128       14.54050  113.5128       14.54050  113.5128       14.54050  105.0799 6.981617  105.0799 6.981617  0.000000       0.000000 
1 1 1 20 0  28 o 25.66031 15.84159  7.464121       15.57449  7.464121       15.57449  7.464121       15.57449  25.66031 15.84159  25.66031 15.84159  0.000000       0.000000 
1 1 1 20 0  29 f 140.5025 6.037930  201.3051       16.89929  201.3051       16.89929  201.3051       16.89929  140.5025 6.037930  140.5025 6.037930  0.000000       0.000000 
1 1 1 20 0  30 o 36.45571 19.54286  23.23248       19.32270  23.23248       19.32270  23.23248       19.32270  36.45571 19.54286  36.45571 19.54286  0.000000       0.000000 
1 1 1 20 0  31 f 19.22945 13.62093  -16.38229      19.96895  -16.38229      19.96895  -16.38229      19.96895  19.22945 13.62093  19.22945 13.62093  0.000000       0.000000 
1 1 1 20 1  0  o 468.7852 5.288253  2201.754       49.56694  2201.754       49.56694  2201.754       49.56694  468.7852 5.288253  468.7852 5.288253  0.000000       0.000000 
1 1 1 20 1  1  o 171.4874 1.458953  294.2188       3.538188  292.1993       7.076375  296.2383       7.076375  170.8986 2.070343  172.0762 2.056175  -1.177643      2.917906 
1 1 1 20 1  2  o 198.9098 1.562241  395.8731       4.394461  399.4759       8.788922  392.2702       8.788922  199.8154 2.199260  198.0042 2.219378  1.811279       3.124481 
1 1 1 20 1  3  o 312.5066 1.938030  977.6222       8.562737  1004.361       17.12547  950.8839       17.12547  316.7847 2.703015  308.2286 2.778048  8.556091       3.876060 
1 1 1 20 1  4  o 229.2563 1.589907  525.9621       5.153798  537.6429       10.30760  514.2812       10.30760  231.8038 2.223345  226.7087 2.273313  5.095108       3.179813 
1 1 1 20 1  5  o 116.2603 1.633661  135.3882       2.681914  126.7608       5.363828  144.0155       5.363828  112.5500 2.382865  119.9707 2.235474  -7.420731      3.267322 
1 1 1 20 1  6  o 390.3032 2.350646  1525.460       12.97335  1552.699       25.94671  1498.220       25.94671  393.7927 3.294462  386.8138 3.353902  6.978973       4.701292 
1 1 1 20 1  7  o 28.49640 5.357740  8.385019       2.294167  4.976081       4.588334  11.79396       4.588334  23.37779 8.069354  33.61501 7.050323  -10.23722      10.71548 
1 1 1 20 1  8  o 256.0301 1.744654  656.0026       6.317038  658.1352       12.63408  653.8700       12.63408  256.4465 2.463296  255.6136 2.471323  0.8329468      3.489307 
1 1 1 20 1  9  o 157.5526 1.573972  248.4486       3.505875  241.1461       7.011751  255.7512       7.011751  155.2351 2.258430  159.8701 2.192953  -4.634995      3.147944 
1 1 1 20 1  10 o 152.7768 1.608705  233.6819       3.473563  243.2464       6.947125  224.1175       6.947125  155.9070 2.227972  149.6466 2.321178  6.260391       3.217410 
1 1 1 20 1  11 o 219.4060 1.671437  481.8074       5.186110  485.9111       10.37222  477.7037       10.37222  220.3412 2.353673  218.4708 2.373823  1.870346       3.342875 
1 1 1 20 1  12 o 174.2028 1.581219  303.7994       3.893622  292.9425       7.787243  314.6563       7.787243  171.0867 2.275819  177.3190 2.195829  -6.232346      3.162438 
1 1 1 20 1  13 o 149.6040 1.637419  224.2952       3.457407  207.9614       6.914814  240.6291       6.914814  144.1450 2.398562  155.0630 2.229679  -10.91805      3.274838 
1 1 1 20 1  14 o 183.1872 1.789818  335.8854       4.636803  335.5623       9.273605  336.2086       9.273605  183.0990 2.532403  183.2753 2.529965  -0.1763763     3.579635 
1 1 1 20 1  15 o 198.7189 1.753762  395.3561       4.927613  386.1632       9.855226  404.5489       9.855226  196.4059 2.508893  201.0319 2.451159  -4.626038      3.507524 
1 1 1 20 1  16 o 94.10536 2.646673  88.79396       3.522031  90.11876       7.044063  87.46916       7.044063  94.80925 3.714860  93.40147 3.770852  1.407784       5.293346 
1 1 1 20 1  17 o 204.1721 1.997802  417.5546       5.767730  409.6219       11.53546  425.4872       11.53546  202.2295 2.852072  206.1148 2.798310  -3.885300      3.995605 
1 1 1 20 1  18 o 204.1100 2.010678  417.4900       5.800042  399.8959       11.60008  435.0840       11.60008  199.8000 2.902924  208.4199 2.782864  -8.619888      4.021355 
1 1 1 20 1  19 o 228.8069 2.397890  524.9765       7.754931  544.8809       15.50986  505.0722       15.50986  233.1565 3.326063  224.4573 3.454969  8.699173       4.795780 
1 1 1 20 1  20 o 63.29676 3.758570  40.35795       3.360470  38.09610       6.720941  42.61981       6.720941  61.51006 5.463286  65.08347 5.163324  -3.573410      7.517141 
1 1 1 20 1  21 o 74.13546 3.390215  55.30235       3.554343  54.89845       7.108687  55.70625       7.108687  73.86305 4.812072  74.40787 4.776838  -0.5448151     6.780429 
1 1 1 20 1  22 o 165.2007 2.020333  273.6683       4.717583  283.9274       9.435166  263.4092       9.435166  168.3057 2.802985  162.0956 2.910371  6.210098       4.040666 
1 1 1 20 1  23 o 38.59010 5.702528  14.18506       4.006714  -5.137642      8.013429  33.50777       8.013429  19.75549 9.021760  57.42472 6.977334  -37.66924      11.40506 
1 1 1 20 1  24 o 151.4632 2.355359  230.5315       5.040706  219.3353       10.08141  241.7276       10.08141  147.7672 3.411248  155.1592 3.248731  -7.392014      4.710719 
1 1 1 20 1  25 o 126.6164 3.013548  161.6419       5.396140  161.6903       10.79228  161.5934       10.79228  126.6356 4.261157  126.5973 4.262444  0.3826904E-01  6.027096 
1 1 1 20 1  26 o 62.21188 5.764116  40.11562       5.056861  43.49224       10.11372  36.73899       10.11372  64.92569 7.788692  59.49807 8.499202  5.427616       11.52823 
1 1 1 20 1  27 o 59.36987 6.881783  39.38858       5.331515  55.70625       10.66303  23.07092       10.66303  73.44117 7.259573  45.29856 11.69335  28.14261       13.76357 
1 1 1 20 1  28 o 78.11411 5.398978  63.42887       5.961604  61.32858       11.92321  65.52917       11.92321  76.76974 7.765565  79.45848 7.502791  -2.688744      10.79796 
1 1 1 20 1  29 o 37.62247 12.75050  15.63911       11.43852  15.63911       11.43852  ?              ?         37.62247 12.75050  ?        ?         ?              ?        
1 1 1 20 1  30 o 22.90366 11.00914  -17.28703      14.70206  -17.28703      14.70206  ?              ?         22.90366 11.00914  ?        ?         ?              ?        
1 1 1 20 1  31 o 130.3200 4.491497  176.7640       8.271927  184.1796       16.54385  169.3483       16.54385  133.1652 6.211779  127.4748 6.489067  5.690353       8.982994 
1 1 1 20 1  32 o 69.49208 11.43843  55.64163       15.89761  55.64163       15.89761  ?              ?         69.49208 11.43843  ?        ?         ?              ?        
1 1 1 20 1  33 o 37.29544 15.44231  15.18674       18.80571  15.18674       18.80571  ?              ?         37.29544 15.44231  ?        ?         ?              ?        
1 1 1 20 2  0  o 44.67842 8.603105  22.03693       6.882501  22.03693       6.882501  22.03693       6.882501  44.67842 8.603105  44.67842 8.603105  0.000000       0.000000 
1 1 1 20 2  1  o 157.8200 1.447772  249.1918       3.231221  247.1884       6.462442  251.1952       6.462442  157.1853 2.055676  158.4547 2.039208  -1.269394      2.895544 
1 1 1 20 2  2  o 168.4661 1.448739  284.5090       3.441251  259.1440       6.882501  309.8741       6.882501  160.9378 2.138249  175.9943 1.955319  -15.05649      2.897478 
1 1 1 20 2  3  o 406.7153 2.382164  1656.469       13.70038  1683.822       27.40076  1629.117       27.40076  410.0779 3.340921  403.3528 3.396625  6.725159       4.764327 
1 1 1 20 2  4  o 164.0368 1.544340  269.8393       3.570500  295.3983       7.140999  244.2803       7.140999  171.8274 2.077957  156.2461 2.285176  15.58124       3.088679 
1 1 1 20 2  5  o 185.6337 1.520273  344.8198       3.990559  338.2119       7.981117  351.4276       7.981117  183.8539 2.170505  187.4135 2.129280  -3.559616      3.040546 
1 1 1 20 2  6  o 197.2944 1.569789  389.5722       4.378305  377.1805       8.756610  401.9640       8.756610  194.1540 2.255068  200.4348 2.184403  -6.280838      3.139578 
1 1 1 20 2  7  o 194.9432 1.538790  380.7994       4.232900  351.5569       8.465800  410.0420       8.465800  187.4430 2.258234  202.4435 2.090904  -15.00055      3.077580 
1 1 1 20 2  8  o 293.6503 1.899119  863.2692       7.884180  888.6505       15.76836  837.8881       15.76836  297.9720 2.645947  289.3287 2.724991  8.643341       3.798238 
1 1 1 20 2  9  o 178.2210 1.608928  317.8552       4.055182  317.7260       8.110365  317.9845       8.110365  178.1848 2.275830  178.2573 2.274904  -0.7250977E-01 3.217855 
1 1 1 20 2  10 o 180.9170 1.572324  327.5490       4.022871  327.0319       8.045741  328.0659       8.045741  180.7741 2.225358  181.0599 2.221845  -0.2857666     3.144649 
1 1 1 20 2  11 o 88.41922 2.288507  78.34096       2.859631  74.96433       5.719262  81.71759       5.719262  86.50978 3.305558  90.32867 3.165807  -3.818886      4.577013 
1 1 1 20 2  12 o 33.14764 5.213663  11.51930       2.568821  18.22409       5.137642  4.814519       5.137642  42.56877 6.034520  23.72650 8.503746  18.84226       10.42733 
1 1 1 20 2  13 o 158.2947 1.652962  250.8074       3.699748  245.5405       7.399497  256.0743       7.399497  156.6310 2.362079  159.9583 2.312946  -3.327271      3.305924 
1 1 1 20 2  14 o 162.6054 1.759102  264.9117       4.039027  281.7948       8.078053  248.0285       8.078053  167.7968 2.407094  157.4139 2.565864  10.38290       3.518204 
1 1 1 20 2  15 o 156.6509 1.845071  245.6859       4.087495  244.4742       8.174990  246.8976       8.174990  156.2642 2.615759  157.0377 2.602875  -0.7735138     3.690143 
1 1 1 20 2  16 o 156.1385 1.887708  244.1188       4.168275  245.2497       8.336551  242.9879       8.336551  156.5007 2.663423  155.7764 2.675807  0.7243195      3.775416 
1 1 1 20 2  17 o 216.0489 1.793454  467.5254       5.476921  450.3353       10.95384  484.7155       10.95384  212.0706 2.582593  220.0272 2.489202  -7.956604      3.586908 
1 1 1 20 2  18 o 323.3478 2.137628  1047.546       9.774444  1034.605       19.54889  1060.487       19.54889  321.3467 3.041713  325.3489 3.004296  -4.002197      4.275256 
1 1 1 20 2  19 o 47.73185 6.313729  23.83026       4.135963  18.74108       8.271927  28.91943       8.271927  42.02517 9.977489  53.43853 7.739666  -11.41336      12.62746 
1 1 1 20 2  20 o 109.5474 2.405358  120.5569       3.715904  130.9937       7.431809  110.1200       7.431809  114.3110 3.250696  104.7838 3.546259  9.527245       4.810715 
1 1 1 20 2  21 o 91.13255 2.778505  83.55938       3.570500  90.89425       7.140999  76.22451       7.140999  95.15684 3.752226  87.10825 4.098923  8.048584       5.557011 
1 1 1 20 2  22 o 74.88760 3.441620  56.57869       3.635124  61.32858       7.270248  51.82879       7.270248  78.05895 4.656896  71.71625 5.068759  6.342705       6.883240 
1 1 1 20 2  23 o 142.9671 2.149524  205.0372       4.345993  203.9547       8.691985  206.1196       8.691985  142.5886 3.047925  143.3457 3.031826  -0.7571411     4.299048 
1 1 1 20 2  24 o 57.08106 5.461271  35.02644       4.022871  21.71381       8.045741  48.33907       8.045741  45.08938 9.240222  69.07275 5.824107  -23.98336      10.92254 
1 1 1 20 2  25 o 84.70961 3.964878  73.89803       4.636803  55.73857       9.273605  92.05750       9.273605  73.99095 6.266716  95.42827 4.858941  -21.43732      7.929756 
1 1 1 20 2  26 o 67.89276 4.829306  47.22429       4.636803  47.46664       9.273605  46.98196       9.273605  68.07123 6.811692  67.71429 6.847599  0.3569412      9.658611 
1 1 1 20 2  27 f 110.9829 3.552176  125.1452       5.573857  121.9463       11.14771  128.3441       11.14771  109.5418 5.088340  112.4241 4.957884  -2.882355      7.104352 
1 1 1 20 2  28 o 56.25847 10.75146  35.02644       11.66471  35.02644       11.66471  ?              ?         56.25847 10.75146  ?        ?         ?              ?        
1 1 1 20 2  29 o 27.07364 11.89128  -0.3231221     12.37558  -0.3231221     12.37558  ?              ?         27.07364 11.89128  ?        ?         ?              ?        
1 1 1 20 2  30 o 58.72101 11.10704  39.09777       12.56945  39.09777       12.56945  ?              ?         58.72101 11.10704  ?        ?         ?              ?        
1 1 1 20 2  31 o 47.05309 13.89012  27.33613       13.95888  27.33613       13.95888  ?              ?         47.05309 13.89012  ?        ?         ?              ?        
1 1 1 20 2  32 o 36.66954 14.85846  13.76500       16.99622  13.76500       16.99622  ?              ?         36.66954 14.85846  ?        ?         ?              ?        
1 1 1 20 2  33 o 36.93357 15.66173  13.73269       20.09820  13.73269       20.09820  ?              ?         36.93357 15.66173  ?        ?         ?              ?        
1 1 1 20 3  0  o 27.36116 11.92541  10.79228       6.720941  10.79228       6.720941  10.79228       6.720941  27.36116 11.92541  27.36116 11.92541  0.000000       0.000000 
1 1 1 20 3  1  o 164.8490 1.434851  271.9234       3.344314  278.6928       6.688628  265.1540       6.688628  166.9023 2.003756  162.7958 2.054300  4.106430       2.869702 
1 1 1 20 3  2  o 46.56548 3.608635  22.05309       2.326479  16.89929       4.652959  27.20688       4.652959  41.03155 5.669977  52.09940 4.465463  -11.06785      7.217271 
1 1 1 20 3  3  o 344.5977 2.078685  1188.718       10.12988  1198.783       20.25976  1178.653       20.25976  346.0581 2.927219  343.1372 2.952136  2.920898       4.157369 
1 1 1 20 3  4  o 223.3790 1.636571  499.3045       5.169954  496.4125       10.33991  502.1964       10.33991  222.7316 2.321158  224.0263 2.307745  -1.294632      3.273142 
1 1 1 20 3  5  o 221.8166 1.596992  492.4059       5.008393  505.3953       10.01679  479.4163       10.01679  224.7446 2.228482  218.8886 2.288101  5.855972       3.193985 
1 1 1 20 3  6  o 132.7239 1.644201  176.2793       3.085816  173.2258       6.171633  179.3328       6.171633  131.5735 2.345317  133.8742 2.305012  -2.300644      3.288403 
1 1 1 20 3  7  o 142.5654 1.637560  203.6154       3.295846  217.4935       6.591691  189.7373       6.591691  147.4327 2.235492  137.6982 2.393529  9.734528       3.275119 
1 1 1 20 3  8  o 33.63064 4.853668  12.02014       2.536509  1.518674       5.073017  22.52161       5.073017  19.89296 8.096777  47.36832 5.354863  -27.47536      9.707335 
1 1 1 20 3  9  o 88.90090 2.345587  79.31033       2.940411  72.34704       5.880823  86.27361       5.880823  84.98458 3.459935  92.81722 3.167959  -7.832642      4.691175 
1 1 1 20 3  10 o 88.21359 2.110959  77.92091       2.633445  78.38943       5.266891  77.45238       5.266891  88.47916 2.976345  87.94803 2.994320  0.5311279      4.221917 
1 1 1 20 3  11 o 180.5099 1.595105  326.1272       4.071339  332.7835       8.142678  319.4709       8.142678  182.3536 2.232661  178.6661 2.278741  3.687500       3.190210 
1 1 1 20 3  12 o 71.39339 2.668391  51.44105       2.665757  60.00378       5.331515  42.87830       5.331515  77.39025 3.444565  65.39651 4.076299  11.99374       5.336782 
1 1 1 20 3  13 o 146.2362 1.781165  214.0523       3.683592  213.1960       7.367185  214.9085       7.367185  145.9434 2.523986  146.5290 2.513901  -0.5855408     3.562331 
1 1 1 20 3  14 o 63.14142 3.134011  40.01868       2.795006  42.32900       5.590013  37.70835       5.590013  64.97090 4.301936  61.31194 4.558666  3.658966       6.268021 
1 1 1 20 3  15 o 76.19991 2.935609  58.59821       3.134285  49.47000       6.268569  67.72640       6.268569  70.21027 4.464140  82.18955 3.813483  -11.97928      5.871218 
1 1 1 20 3  16 o 306.3776 1.991257  940.1075       8.627361  929.3639       17.25472  950.8514       17.25472  304.6242 2.832132  308.1310 2.799901  -3.506744      3.982514 
1 1 1 20 3  17 o 299.6739 2.009285  899.5882       8.514269  916.5359       17.02854  882.6404       17.02854  302.5016 2.814620  296.8462 2.868243  5.655426       4.018569 
1 1 1 20 3  18 o 63.66577 4.903297  41.14960       4.378305  35.12337       8.756610  47.17583       8.756610  58.93306 7.429285  68.39848 6.401173  -9.465420      9.806594 
1 1 1 20 3  19 o 112.2202 3.139144  126.5669       4.976081  133.6110       9.952163  119.5229       9.952163  115.3587 4.313574  109.0816 4.561795  6.277000       6.278287 
1 1 1 20 3  20 o 48.43073 5.230484  25.81746       3.198909  38.93621       6.397818  12.69870       6.397818  62.20126 5.142837  34.66020 9.109504  27.54106       10.46097 
1 1 1 20 3  21 o 146.0580 1.924119  213.7615       3.974402  213.3899       7.948804  214.1330       7.948804  145.9308 2.723484  146.1853 2.718744  -0.2544098     3.848237 
1 1 1 20 3  22 o 165.4865 2.045755  275.9948       4.749896  315.8196       9.499791  236.1700       9.499791  177.5192 2.675708  153.4539 3.095324  24.06529       4.091509 
1 1 1 20 3  23 o 135.9549 2.394824  185.5852       4.604490  186.1830       9.208981  184.9874       9.208981  136.1747 3.381311  135.7350 3.392264  0.4396820      4.789647 
1 1 1 20 3  24 o 23.34103 7.003318  -0.6624004     4.200588  -5.751574      8.401175  4.426773       8.401175  19.96830 9.168248  26.71377 10.58910  -6.745474      14.00664 
1 1 1 20 3  25 o 44.13828 7.105103  21.19681       4.345993  24.00798       8.691985  18.38565       8.691985  47.23189 9.535409  41.04468 10.53593  6.187206       14.21021 
1 1 1 20 3  26 f 32.12425 7.860551  8.950483       4.733739  16.38229       9.467479  1.518674       9.467479  38.72840 11.44135  25.52011 10.78186  13.20829       15.72110 
1 1 1 20 3  27 o 94.47160 4.306784  91.36279       5.751574  94.35166       11.50315  88.37390       11.50315  96.05349 5.987886  92.88970 6.191832  3.163788       8.613568 
1 1 1 20 3  28 o 91.89429 4.456902  87.12988       5.751574  75.57827       11.50315  98.68150       11.50315  85.60902 6.718421  98.17956 5.858220  -12.57053      8.913804 
1 1 1 20 3  29 o 54.97979 10.78698  33.96014       11.43852  33.96014       11.43852  ?              ?         54.97979 10.78698  ?        ?         ?              ?        
1 1 1 20 3  30 o 71.88120 9.102830  55.48007       13.08645  55.48007       13.08645  ?              ?         71.88120 9.102830  ?        ?         ?              ?        
1 1 1 20 3  31 o 108.1442 7.051405  122.8187       15.25136  122.8187       15.25136  ?              ?         108.1442 7.051405  ?        ?         ?              ?        
1 1 1 20 3  32 o 76.02478 11.19933  66.40160       17.02854  66.40160       17.02854  ?              ?         76.02478 11.19933  ?        ?         ?              ?        
1 1 1 20 3  33 o 31.26212 14.19475  0.6785564      19.25808  0.6785564      19.25808  ?              ?         31.26212 14.19475  ?        ?         ?              ?        
1 1 1 20 4  0  o 162.7255 3.040472  265.2186       9.887537  265.2186       9.887537  265.2186       9.887537  162.7255 3.040472  162.7255 3.040472  0.000000       0.000000 
1 1 1 20 4  1  o 167.2774 1.543114  280.7608       3.635124  310.4235       7.270248  251.0982       7.270248  176.1437 2.063727  158.4111 2.294741  17.73259       3.086228 
1 1 1 20 4  2  o 166.4363 1.482757  277.1742       3.489719  272.6828       6.979438  281.6656       6.979438  165.0871 2.113866  167.7856 2.079868  -2.698547      2.965515 
1 1 1 20 4  3  o 97.79656 1.927897  95.74110       2.665757  93.34999       5.331515  98.13219       5.331515  96.57407 2.760324  99.01905 2.692167  -2.444977      3.855794 
1 1 1 20 4  4  o 21.10817 5.699087  2.488041       2.488041  -0.3877466     4.976081  5.363828       4.976081  17.92379 7.702657  24.29254 8.401632  -6.368752      11.39817 
1 1 1 20 4  5  o 217.0074 1.583302  471.9845       4.846832  510.5976       9.693664  433.3714       9.693664  225.9041 2.145527  208.1106 2.328969  17.79344       3.166604 
1 1 1 20 4  6  o 135.2717 1.613065  183.0972       3.085816  183.9858       6.171633  182.2086       6.171633  135.6002 2.275673  134.9433 2.286751  0.6568909      3.226131 
1 1 1 20 4  7  o 93.77866 1.997910  88.03461       2.649601  88.85859       5.299203  87.21066       5.299203  94.21796 2.812204  93.33934 2.838676  0.8786240      3.995820 
1 1 1 20 4  8  o 108.2639 1.836579  117.3418       2.811163  114.1267       5.622325  120.5569       5.622325  106.7791 2.632690  109.7488 2.561453  -2.969650      3.673159 
1 1 1 20 4  9  o 30.06153 5.917577  9.386698       2.617289  8.304239       5.234579  10.46916       5.234579  28.51168 8.526080  31.61138 8.208338  -3.099697      11.83515 
1 1 1 20 4  10 o 138.9436 1.702458  193.2593       3.344314  198.5585       6.688628  187.9602       6.688628  140.8505 2.374371  137.0366 2.440453  3.813919       3.404915 
1 1 1 20 4  11 o 119.8507 1.862367  143.9832       3.150441  154.3554       6.300881  133.6110       6.300881  124.1778 2.537040  115.5235 2.727099  8.654297       3.724733 
1 1 1 20 4  12 o 43.30575 4.533606  18.93496       2.762694  16.77004       5.525389  21.09988       5.525389  40.80618 6.770286  45.80532 6.031383  -4.999149      9.067212 
1 1 1 20 4  13 o 146.4208 1.812063  214.7469       3.748217  203.2761       7.496434  226.2178       7.496434  142.5037 2.630260  150.3378 2.493196  -7.834167      3.624126 
1 1 1 20 4  14 o 191.5448 1.711784  367.2444       4.636803  363.6417       9.273605  370.8473       9.273605  190.6044 2.432684  192.4853 2.408913  -1.880936      3.423567 
1 1 1 20 4  15 o 176.1268 1.783740  310.5688       4.442930  311.7806       8.885859  309.3571       8.885859  176.4708 2.517657  175.7828 2.527511  0.6879883      3.567479 
1 1 1 20 4  16 o 180.0150 1.796312  324.4955       4.572178  317.2090       9.144357  331.7818       9.144357  177.9912 2.568766  182.0389 2.511649  -4.047668      3.592623 
1 1 1 20 4  17 o 167.9830 1.905505  282.7319       4.523710  270.7117       9.047421  294.7520       9.047421  164.4052 2.751562  171.5608 2.636798  -7.155579      3.811010 
1 1 1 20 4  18 o 92.44598 3.386424  85.86970       4.426773  87.46916       8.853546  84.27025       8.853546  93.31106 4.744104  91.58091 4.833729  1.730148       6.772847 
1 1 1 20 4  19 o 145.8316 2.256130  213.1475       4.652959  213.7776       9.305918  212.5174       9.305918  146.0476 3.185919  145.6156 3.195372  0.4320679      4.512259 
1 1 1 20 4  20 o 112.4907 2.306940  126.9385       3.667436  132.4155       7.334872  121.4616       7.334872  114.9251 3.191155  110.0563 3.332328  4.868774       4.613879 
1 1 1 20 4  21 o 59.54684 4.180950  35.89887       3.505875  39.67940       7.011751  32.11834       7.011751  62.72125 5.589613  56.37242 6.219132  6.348827       8.361900 
1 1 1 20 4  22 o 98.31015 2.974840  97.17899       4.135963  97.29208       8.271927  97.06590       8.271927  98.36767 4.204597  98.25264 4.209519  0.1150284      5.949679 
1 1 1 20 4  23 o 60.54009 4.474774  39.14624       3.522031  21.87537       7.044063  56.41713       7.044063  46.27609 7.610909  74.80409 4.708340  -28.52800      8.949548 
1 1 1 20 4  24 o 59.23025 5.119538  36.02812       4.249056  41.52119       8.498112  30.53504       8.498112  63.86730 6.652945  54.59319 7.783124  9.274105       10.23908 
1 1 1 20 4  25 o 85.02234 4.055737  74.49581       4.766051  92.34830       9.532103  56.64331       9.532103  95.52106 4.989530  74.52363 6.395356  20.99743       8.111473 
1 1 1 20 4  26 o 59.27570 5.397038  36.23814       4.523710  36.86823       9.047421  35.60806       9.047421  59.80719 7.563824  58.74421 7.700692  1.062981       10.79408 
1 1 1 20 4  27 o 114.7053 3.071349  133.2394       4.976081  140.8166       9.952163  125.6622       9.952163  118.0082 4.216725  111.4024 4.466763  6.605812       6.142698 
1 1 1 20 4  28 o 116.1776 3.681413  138.3124       5.993915  159.2992       11.98783  117.3256       11.98783  125.2098 4.787097  107.1454 5.594187  18.06439       7.362827 
1 1 1 20 4  29 o 72.21152 8.479486  55.28620       12.24633  55.28620       12.24633  ?              ?         72.21152 8.479486  ?        ?         ?              ?        
1 1 1 20 4  30 o 111.6614 4.500591  129.7659       7.060219  113.2220       14.12044  146.3097       14.12044  104.2534 6.772174  119.0695 5.929497  -14.81609      9.001182 
1 1 1 20 4  31 o 25.96379 11.96250  -6.365506      14.44356  -6.365506      14.44356  ?              ?         25.96379 11.96250  ?        ?         ?              ?        
1 1 1 20 4  32 o 71.09888 11.49806  58.51742       16.34998  58.51742       16.34998  ?              ?         71.09888 11.49806  ?        ?         ?              ?        
1 1 1 20 4  33 o 39.46346 15.52519  19.58120       17.93328  19.58120       17.93328  ?              ?         39.46346 15.52519  ?        ?         ?              ?        
1 1 1 20 5  0  o 61.92336 5.890813  39.45321       7.173312  39.45321       7.173312  39.45321       7.173312  61.92336 5.890813  61.92336 5.890813  0.000000       0.000000 
1 1 1 20 5  1  o 164.5274 1.550044  271.0349       3.602812  285.3492       7.205624  256.7206       7.205624  168.8775 2.133388  160.1772 2.249266  8.700256       3.100087 
1 1 1 20 5  2  o 216.2301 1.575435  468.0262       4.814519  487.3651       9.629039  448.6874       9.629039  220.7020 2.181458  211.7583 2.273592  8.943634       3.150869 
1 1 1 20 5  3  o 255.6043 1.766011  653.9507       6.381662  634.6119       12.76332  673.2896       12.76332  251.8213 2.534203  259.3872 2.460284  -7.565933      3.532022 
1 1 1 20 5  4  o 155.3158 1.456589  241.3723       3.198909  246.2191       6.397818  236.5254       6.397818  156.8761 2.039131  153.7554 2.080518  3.120636       2.913178 
1 1 1 20 5  5  o 396.4399 2.340413  1573.896       13.11876  1536.510       26.23752  1611.281       26.23752  391.7248 3.348973  401.1550 3.270246  -9.430237      4.680826 
1 1 1 20 5  6  o 148.1550 1.641369  220.2401       3.425095  243.0848       6.850189  197.3953       6.850189  155.8647 2.197479  140.4452 2.438740  15.41948       3.282738 
1 1 1 20 5  7  o 325.9316 2.054087  1063.573       9.467479  1076.966       18.93496  1050.179       18.93496  327.9862 2.886548  323.8770 2.923171  4.109253       4.108173 
1 1 1 20 5  8  o 93.77129 2.098082  88.11541       2.778851  83.04239       5.557701  93.18842       5.557701  91.06628 3.051459  96.47628 2.880346  -5.409996      4.196165 
1 1 1 20 5  9  o 228.7048 1.763807  523.6517       5.703105  538.4185       11.40621  508.8851       11.40621  231.9331 2.458944  225.4765 2.529358  6.456635       3.527614 
1 1 1 20 5  10 o 96.12247 2.082855  92.60680       2.827319  98.32606       5.654637  86.88754       5.654637  99.09745 2.853069  93.14748 3.035314  5.949966       4.165709 
1 1 1 20 5  11 o 109.0907 1.965492  119.4421       3.021192  131.2199       6.042384  107.6643       6.042384  114.4889 2.638852  103.6925 2.913606  10.79634       3.930985 
1 1 1 20 5  12 o 250.0955 1.907115  626.6631       6.737096  662.1742       13.47419  591.1520       13.47419  257.1950 2.619451  242.9960 2.772514  14.19905       3.814231 
1 1 1 20 5  13 f 190.7503 1.730832  364.1748       4.669115  364.8372       9.338230  363.5124       9.338230  190.9239 2.445537  190.5766 2.449993  0.3472443      3.461664 
1 1 1 20 5  14 o 106.4960 2.318144  113.6582       3.489719  109.7000       6.979438  117.6165       6.979438  104.6376 3.335052  108.3544 3.220651  -3.716812      4.636288 
1 1 1 20 5  15 o 126.2302 2.101003  159.6708       3.748217  153.0630       7.496434  166.2786       7.496434  123.6128 3.032224  128.8475 2.909033  -5.234749      4.202006 
1 1 1 20 5  16 o 144.6520 1.986162  209.8355       4.055182  194.7780       8.110365  224.8930       8.110365  139.4473 2.908041  149.8567 2.706040  -10.40947      3.972323 
1 1 1 20 5  17 o 135.4154 2.077714  183.8403       3.974402  193.9702       7.948804  173.7104       7.948804  139.1557 2.856083  131.6751 3.018340  7.480591       4.155429 
1 1 1 20 5  18 o 75.80142 3.933238  57.96812       4.200588  63.71968       8.401175  52.21654       8.401175  79.59527 5.277434  72.00758 5.833536  7.587685       7.866477 
1 1 1 20 5  19 o 101.9223 2.582034  104.3038       3.715904  111.0248       7.431809  97.58289       7.431809  105.2194 3.531577  98.62526 3.767701  6.594177       5.164068 
1 1 1 20 5  20 o 141.0132 2.585536  199.6087       5.153798  206.5397       10.30760  192.6777       10.30760  143.4707 3.592230  138.5556 3.719661  4.915131       5.171072 
1 1 1 20 5  21 o 75.97798 3.476785  58.16199       3.732061  61.13471       7.464121  55.18926       7.464121  77.93429 4.788728  74.02168 5.041848  3.912605       6.953571 
1 1 1 20 5  22 o 208.0022 1.908528  434.0500       5.606169  460.6429       11.21234  407.4570       11.21234  214.3947 2.614882  201.6098 2.780704  12.78494       3.817057 
1 1 1 20 5  23 o 132.0240 2.266126  176.2631       4.184432  206.2165       8.368864  146.3097       8.368864  143.3680 2.918666  120.6801 3.467375  22.68786       4.532251 
1 1 1 20 5  24 o 55.51302 5.274936  33.03924       3.796685  20.93831       7.593370  45.14016       7.593370  44.29753 8.884061  66.72852 5.689750  -22.43099      10.54987 
1 1 1 20 5  25 o 96.72898 3.247868  94.56171       4.442930  94.73942       8.885859  94.38398       8.885859  96.82084 4.588815  96.63712 4.597539  0.1837158      6.495737 
1 1 1 20 5  26 o 56.07689 6.747044  34.05708       5.105330  42.87830       10.21066  25.23584       10.21066  64.35233 7.933404  47.80146 10.91565  16.55087       13.49409 
1 1 1 20 5  27 o 85.03101 4.115911  73.89803       4.943769  77.90475       9.887537  69.89132       9.887537  87.38704 5.657325  82.67498 5.979764  4.712059       8.231823 
1 1 1 20 5  28 o 46.35139 11.92417  24.52497       11.11540  24.52497       11.11540  ?              ?         46.35139 11.92417  ?        ?         ?              ?        
1 1 1 20 5  29 o 66.65495 8.919739  47.43433       11.89089  47.43433       11.89089  ?              ?         66.65495 8.919739  ?        ?         ?              ?        
1 1 1 20 5  30 o 26.24398 11.80497  -2.681914      12.98951  -2.681914      12.98951  ?              ?         26.24398 11.80497  ?        ?         ?              ?        
1 1 1 20 5  31 o 29.15536 12.81157  1.292489       14.37893  1.292489       14.37893  ?              ?         29.15536 12.81157  ?        ?         ?              ?        
1 1 1 20 5  32 o 29.79610 13.30318  0.7754931      16.22073  0.7754931      16.22073  ?              ?         29.79610 13.30318  ?        ?         ?              ?        
1 1 1 20 6  0  o 59.13010 7.082524  36.54511       8.174990  36.54511       8.174990  36.54511       8.174990  59.13010 7.082524  59.13010 7.082524  0.000000       0.000000 
1 1 1 20 6  1  o 181.1102 1.583596  329.1160       4.039027  363.8355       8.078053  294.3966       8.078053  190.6954 2.118051  171.5251 2.354774  19.17036       3.167191 
1 1 1 20 6  2  o 110.0895 1.838039  121.3485       2.859631  116.0978       5.719262  126.5992       5.719262  107.7048 2.655064  112.4743 2.542475  -4.769516      3.676077 
1 1 1 20 6  3  o 38.21013 4.610599  15.12212       2.391104  11.66471       4.782208  18.57952       4.782208  33.39407 7.358440  43.02618 5.557323  -9.632107      9.221198 
1 1 1 20 6  4  o 126.8609 1.668210  161.1895       2.988880  170.8347       5.977760  151.5443       5.977760  130.6624 2.287483  123.0594 2.428811  7.602982       3.336421 
1 1 1 20 6  5  o 230.3299 1.663972  531.4067       5.412295  498.4159       10.82459  564.3974       10.82459  223.1683 2.425208  237.4916 2.278943  -14.32326      3.327945 
1 1 1 20 6  6  o 123.6802 1.810761  153.6446       3.150441  135.4528       6.300881  171.8363       6.300881  116.3258 2.708291  131.0345 2.404283  -14.70872      3.621521 
1 1 1 20 6  7  o 376.9912 2.233584  1423.369       11.90705  1446.812       23.81410  1399.927       23.81410  380.1004 3.132607  373.8821 3.184708  6.218292       4.467168 
1 1 1 20 6  8  o 142.1598 1.628419  202.6784       3.263534  184.1473       6.527067  221.2094       6.527067  135.6421 2.405988  148.6775 2.195042  -13.03537      3.256837 
1 1 1 20 6  9  f 105.0013 1.959156  110.4108       2.908099  113.9652       5.816198  106.8565       5.816198  106.6938 2.725650  103.3087 2.814960  3.385056       3.918312 
1 1 1 20 6  10 o 116.6131 1.852539  136.1798       3.053504  131.0583       6.107008  141.3013       6.107008  114.4171 2.668747  118.8090 2.570095  -4.391861      3.705078 
1 1 1 20 6  11 o 254.7149 1.856903  649.5078       6.688628  642.0760       13.37726  656.9396       13.37726  253.2560 2.641054  256.1737 2.610974  -2.917694      3.713806 
1 1 1 20 6  12 o 164.3727 1.724452  270.5017       4.006714  280.1469       8.013429  260.8565       8.013429  167.3067 2.394832  161.4388 2.481878  5.867874       3.448904 
1 1 1 20 6  13 o 143.2133 1.747950  205.3764       3.538188  197.3953       7.076375  213.3575       7.076375  140.4269 2.519594  145.9998 2.423420  -5.572891      3.495900 
1 1 1 20 6  14 o 28.75047 6.435330  7.593370       3.182753  12.73101       6.365506  2.455728       6.365506  34.77797 9.061580  22.72297 9.140114  12.05500       12.87066 
1 1 1 20 6  15 o 42.43404 5.448838  18.82186       3.150441  14.02350       6.300881  23.62023       6.300881  36.46197 8.740748  48.40612 6.508353  -11.94415      10.89768 
1 1 1 20 6  16 o 30.58212 6.098364  9.160514       3.069660  15.63911       6.139321  2.681914       6.139321  38.55828 8.206147  22.60595 9.023265  15.95233       12.19673 
1 1 1 20 6  17 o 136.5201 2.171222  186.9585       4.184432  199.8510       8.368864  174.0659       8.368864  141.2420 2.962598  131.7983 3.174876  9.443710       4.342444 
1 1 1 20 6  18 o 150.1266 2.131520  225.8785       4.523710  218.6568       9.047421  233.1003       9.047421  147.7214 3.062326  152.5318 2.965749  -4.810455      4.263040 
1 1 1 20 6  19 o 136.7564 2.272948  187.5239       4.394461  181.9177       8.788922  193.1301       8.788922  134.7067 3.262244  138.8061 3.165900  -4.099396      4.545895 
1 1 1 20 6  20 o 62.93465 5.798031  43.68612       4.491398  21.87537       8.982796  65.49686       8.982796  45.27880 10.16903  80.59048 5.573112  -35.31168      11.59606 
1 1 1 20 6  21 o 76.75207 2.987986  60.34306       3.150441  76.70919       6.300881  43.97693       6.300881  87.41376 3.604056  66.09038 4.766868  21.32338       5.975973 
1 1 1 20 6  22 o 52.04989 4.920950  27.54616       3.618968  26.20521       7.237936  28.88712       7.237936  50.76175 7.129321  53.33804 6.784967  -2.576290      9.841900 
1 1 1 20 6  23 o 212.8770 1.883721  454.4229       5.670794  458.9950       11.34159  449.8506       11.34159  213.9509 2.650511  211.8031 2.677389  2.147797       3.767442 
1 1 1 20 6  24 f 95.96570 3.364568  96.40348       4.313681  132.1570       8.627361  60.65002       8.627361  114.5939 3.764318  77.33744 5.577739  37.25651       6.729136 
1 1 1 20 6  25 o 55.46693 5.954309  31.90831       4.669115  30.98741       9.338230  32.82921       9.338230  54.63680 8.545733  56.29705 8.293711  -1.660259      11.90862 
1 1 1 20 6  26 o 43.56333 6.895442  20.74444       4.717583  5.525389       9.435166  35.96350       9.435166  28.29503 11.21996  58.83163 8.018786  -30.53660      13.79088 
1 1 1 20 6  27 o 25.53388 10.86381  1.389425       9.725976  1.389425       9.725976  ?              ?         25.53388 10.86381  ?        ?         ?              ?        
1 1 1 20 6  28 o 47.86441 11.02179  25.84977       10.33991  25.84977       10.33991  ?              ?         47.86441 11.02179  ?        ?         ?              ?        
1 1 1 20 6  29 o 24.33538 10.89680  -2.552665      10.95384  -2.552665      10.95384  ?              ?         24.33538 10.89680  ?        ?         ?              ?        
1 1 1 20 6  30 o 39.06314 12.78646  17.83634       11.50315  17.83634       11.50315  ?              ?         39.06314 12.78646  ?        ?         ?              ?        
1 1 1 20 6  31 o 64.56120 10.61038  46.75578       13.70038  46.75578       13.70038  ?              ?         64.56120 10.61038  ?        ?         ?              ?        
1 1 1 20 6  32 o 31.31068 13.79584  3.877466       16.77004  3.877466       16.77004  ?              ?         31.31068 13.79584  ?        ?         ?              ?        
1 1 1 20 6  33 o 34.92872 14.79465  12.79564       17.90097  12.79564       17.90097  ?              ?         34.92872 14.79465  ?        ?         ?              ?        
1 1 1 20 7  0  o 127.4574 3.529826  162.9505       8.982796  162.9505       8.982796  162.9505       8.982796  127.4574 3.529826  127.4574 3.529826  0.000000       0.000000 
1 1 1 20 7  1  o 307.7101 1.934350  947.7496       8.417332  937.9590       16.83466  957.5401       16.83466  306.1192 2.749691  309.3009 2.721405  -3.181732      3.868701 
1 1 1 20 7  2  o 124.1398 1.693691  154.2424       2.972723  150.3164       5.945447  158.1683       5.945447  122.5585 2.425554  125.7210 2.364539  -3.162514      3.387382 
1 1 1 20 7  3  f 102.8006 1.811523  105.7740       2.633445  104.3361       5.266891  107.2119       5.266891  102.1012 2.579250  103.4999 2.544393  -1.398720      3.623047 
1 1 1 20 7  4  o 178.2588 1.602196  317.9845       4.039027  316.2397       8.078053  319.7293       8.078053  177.7694 2.272060  178.7482 2.259618  -0.9788361     3.204392 
1 1 1 20 7  5  f 97.37837 1.854067  94.93327       2.552665  92.47756       5.105330  97.38901       5.105330  96.11745 2.655777  98.63930 2.587878  -2.521843      3.708135 
1 1 1 20 7  6  o 135.2692 1.672230  183.1295       3.198909  184.4058       6.397818  181.8531       6.397818  135.7410 2.356628  134.7974 2.373124  0.9435425      3.344460 
1 1 1 20 7  7  o 123.6341 1.728048  152.9983       3.021192  155.0986       6.042384  150.8980       6.042384  124.4835 2.426982  122.7847 2.460560  1.698792       3.456096 
1 1 1 20 7  8  o 171.9713 1.634290  295.9960       3.974402  292.1024       7.948804  299.8896       7.948804  170.8392 2.326399  173.1033 2.295971  -2.264099      3.268580 
1 1 1 20 7  9  o 23.21831 6.122102  3.312002       2.875787  -0.5493076     5.751574  7.173312       5.751574  19.15226 8.256752  27.28437 9.041382  -8.132111      12.24420 
1 1 1 20 7  10 o 189.8199 1.649038  360.6204       4.426773  360.6043       8.853546  360.6366       8.853546  189.8156 2.332144  189.8242 2.332039  -0.8529663E-02 3.298075 
1 1 1 20 7  11 o 156.5268 1.715152  245.2174       3.796685  244.4096       7.593370  246.0252       7.593370  156.2688 2.429586  156.7849 2.421589  -0.5160828     3.430303 
1 1 1 20 7  12 o 93.85400 2.169112  88.27698       2.875787  83.43014       5.751574  93.12380       5.751574  91.27188 3.150792  96.43612 2.982064  -5.164238      4.338225 
1 1 1 20 7  13 o 292.9683 1.903376  859.5372       7.884180  881.1864       15.76836  837.8881       15.76836  296.6631 2.657621  289.2735 2.725511  7.389618       3.806751 
1 1 1 20 7  14 o 142.9628 1.942401  204.7141       3.925934  198.8494       7.851868  210.5787       7.851868  140.9117 2.786095  145.0139 2.707280  -4.102234      3.884802 
1 1 1 20 7  15 o 268.9786 1.952252  725.2638       7.415653  769.8708       14.83131  680.6568       14.83131  277.2705 2.674519  260.6866 2.844662  16.58386       3.904504 
1 1 1 20 7  16 o 68.78636 3.653080  47.85438       3.522031  40.55183       7.044063  55.15695       7.044063  63.47821 5.548409  74.09451 4.753431  -10.61629      7.306159 
1 1 1 20 7  17 o 92.59654 2.859666  86.46749       3.715904  74.15652       7.431809  98.77844       7.431809  85.94891 4.323388  99.24417 3.744205  -13.29527      5.719332 
1 1 1 20 7  18 o 30.01559 6.917232  7.464121       3.812841  -0.3231221E-01 7.625682  14.96055       7.625682  22.43950 9.585572  37.59169 9.975429  -15.15219      13.83446 
1 1 1 20 7  19 o 52.23792 5.911108  30.61582       3.909778  13.11876       7.819556  48.11288       7.819556  35.39598 10.37938  69.07987 5.659793  -33.68390      11.82222 
1 1 1 20 7  20 o 141.7395 2.535318  201.8544       5.073017  215.6840       10.14603  188.0248       10.14603  146.6180 3.460023  136.8609 3.706695  9.757065       5.070636 
1 1 1 20 7  21 o 90.98080 2.940911  83.26859       3.780529  87.33991       7.561058  79.19724       7.561058  93.21827 4.055567  88.74334 4.260071  4.474930       5.881822 
1 1 1 20 7  22 o 33.39371 6.531154  11.13156       3.618968  2.746538       7.237936  19.51658       7.237936  23.94472 9.698785  42.84272 8.749712  -18.89800      13.06231 
1 1 1 20 7  23 o 63.27789 4.645159  40.76186       4.152120  42.97524       8.304239  38.54847       8.304239  65.02683 6.385241  61.52895 6.748238  3.497883       9.290318 
1 1 1 20 7  24 o 56.35309 5.716636  34.50944       4.152120  48.11288       8.304239  20.90600       8.304239  68.76594 6.038047  43.94024 9.708847  24.82570       11.43327 
1 1 1 20 7  25 o 99.36694 3.477435  100.7333       4.830676  83.43014       9.661352  118.0365       9.661352  90.66022 5.328330  108.0736 4.469800  -17.41342      6.954870 
1 1 1 20 7  26 o 81.97366 4.099632  68.64730       4.749896  71.28075       9.499791  66.01385       9.499791  83.57993 5.683057  80.36738 5.910228  3.212555       8.199265 
1 1 1 20 7  27 o 36.88366 11.82115  14.92824       9.855226  14.92824       9.855226  ?              ?         36.88366 11.82115  ?        ?         ?              ?        
1 1 1 20 7  28 o 51.97679 10.21748  30.08267       10.24297  30.08267       10.24297  ?              ?         51.97679 10.21748  ?        ?         ?              ?        
1 1 1 20 7  29 o 30.01910 12.24646  6.107008       11.63240  6.107008       11.63240  ?              ?         30.01910 12.24646  ?        ?         ?              ?        
1 1 1 20 7  30 o 25.60999 11.66687  -4.459085      13.24801  -4.459085      13.24801  ?              ?         25.60999 11.66687  ?        ?         ?              ?        
1 1 1 20 7  31 o 71.07636 10.61521  57.16031       15.08980  57.16031       15.08980  ?              ?         71.07636 10.61521  ?        ?         ?              ?        
1 1 1 20 7  32 o 42.41272 15.09191  24.04029       16.15611  24.04029       16.15611  ?              ?         42.41272 15.09191  ?        ?         ?              ?        
1 1 1 20 7  33 o 37.26754 14.96645  18.25640       17.02854  18.25640       17.02854  ?              ?         37.26754 14.96645  ?        ?         ?              ?        
1 1 1 20 8  0  o 76.34651 5.364963  59.26060       8.110365  59.26060       8.110365  59.26060       8.110365  76.34651 5.364963  76.34651 5.364963  0.000000       0.000000 
1 1 1 20 8  1  o 293.1596 1.913745  860.4097       7.932648  880.0555       15.86530  840.7638       15.86530  296.5103 2.675336  289.8089 2.737200  6.701385       3.827491 
1 1 1 20 8  2  o 120.2816 1.712962  144.9849       2.908099  134.5157       5.816198  155.4541       5.816198  115.9297 2.508502  124.6336 2.333319  -8.703865      3.425925 
1 1 1 20 8  3  o 177.7686 1.600226  316.2558       4.022871  313.2023       8.045741  319.3093       8.045741  176.9097 2.273968  178.6274 2.252102  -1.717682      3.200452 
1 1 1 20 8  4  o 62.95714 2.922475  39.74403       2.601133  40.93958       5.202266  38.54847       5.202266  63.90664 4.070209  62.00764 4.194859  1.898994       5.844950 
1 1 1 20 8  5  o 152.4924 1.643249  232.9711       3.538188  217.8813       7.076375  248.0609       7.076375  147.5447 2.398044  157.4402 2.247322  -9.895432      3.286499 
1 1 1 20 8  6  o 102.7016 1.983028  105.7094       2.875787  98.97231       5.751574  112.4465       5.751574  99.42171 2.892514  105.9816 2.713478  -6.559875      3.966056 
1 1 1 20 8  7  o 69.04997 2.665370  47.99980       2.584977  41.55351       5.169954  54.44608       5.169954  64.38213 4.015054  73.71781 3.506584  -9.335678      5.330740 
1 1 1 20 8  8  o 221.7312 1.664303  492.0988       5.218422  499.2883       10.43684  484.9094       10.43684  223.3524 2.336408  220.1100 2.370825  3.242416       3.328605 
1 1 1 20 8  9  o 260.1070 1.784044  677.4418       6.559380  701.7243       13.11876  653.1591       13.11876  264.7748 2.477343  255.4392 2.567883  9.335617       3.568088 
1 1 1 20 8  10 o 298.1088 1.997577  890.0237       8.417332  922.6107       16.83466  857.4370       16.83466  303.5744 2.772741  292.6432 2.876312  10.93118       3.995155 
1 1 1 20 8  11 o 137.6566 1.819014  189.7858       3.538188  180.7868       7.076375  198.7847       7.076375  134.3880 2.632816  140.9252 2.510684  -6.537262      3.638029 
1 1 1 20 8  12 o 149.0895 1.882300  222.9381       3.958246  241.5984       7.916492  204.2778       7.916492  155.3476 2.547993  142.8314 2.771271  12.51617       3.764600 
1 1 1 20 8  13 o 54.14520 4.248944  29.54952       3.247378  27.46538       6.494755  31.63366       6.494755  52.22062 6.218574  56.06978 5.791671  -3.849167      8.497889 
1 1 1 20 8  14 o 156.3992 1.976907  245.3628       4.362149  264.8632       8.724298  225.8624       8.724298  162.6334 2.682198  150.1650 2.904903  12.46835       3.953814 
1 1 1 20 8  15 f 238.5070 1.894578  570.2136       6.381662  535.8334       12.76332  604.5938       12.76332  231.2997 2.759045  245.7144 2.597187  -14.41473      3.789157 
1 1 1 20 8  16 o 39.17883 6.207981  16.18842       3.602812  7.334872       7.205624  25.04197       7.205624  28.58094 10.08802  49.77671 7.237946  -21.19577      12.41596 
1 1 1 20 8  17 o 45.40966 6.580237  21.71381       4.152120  15.63911       8.304239  27.78850       8.304239  38.46014 10.50296  52.35918 7.930070  -13.89904      13.16047 
1 1 1 20 8  18 o 81.83028 3.269493  67.33865       3.780529  70.47294       7.561058  64.20437       7.561058  83.74539 4.514313  79.91517 4.730678  3.830223       6.538986 
1 1 1 20 8  19 o 118.5065 2.497217  140.9297       4.184432  143.9832       8.368864  137.8762       8.368864  119.7948 3.492999  117.2182 3.569780  2.576653       4.994434 
1 1 1 20 8  20 o 198.9252 2.285979  396.9717       6.430130  404.3873       12.86026  389.5560       12.86026  200.7891 3.202430  197.0613 3.263011  3.727859       4.571957 
1 1 1 20 8  21 o 46.40402 5.982505  22.68317       3.780529  22.68317       7.561058  22.68317       7.561058  46.40402 8.460540  46.40402 8.460540  0.000000       11.96501 
1 1 1 20 8  22 o 51.04307 5.231791  26.65758       3.764373  29.08099       7.528745  24.23416       7.528745  53.41697 7.047149  48.66918 7.734614  4.747787       10.46358 
1 1 1 20 8  23 o 139.1891 2.136929  194.6811       4.200588  206.4427       8.401175  182.9194       8.401175  143.4142 2.928991  134.9641 3.112375  8.450134       4.273859 
1 1 1 20 8  24 o 59.61158 4.783365  36.41587       4.022871  39.25934       8.045741  33.57239       8.045741  61.99659 6.488859  57.22658 7.029724  4.770004       9.566730 
1 1 1 20 8  25 o 49.34137 6.694091  27.01301       4.507554  38.93621       9.015107  15.08980       9.015107  61.47175 7.332724  37.21098 11.20154  24.26077       13.38818 
1 1 1 20 8  26 o 146.1113 2.818781  216.2010       5.800042  238.8196       11.60008  193.5825       11.60008  153.8515 3.769897  138.3712 4.191656  15.48035       5.637562 
1 1 1 20 8  27 o 40.31314 11.21786  18.28871       9.370542  18.28871       9.370542  ?              ?         40.31314 11.21786  ?        ?         ?              ?        
1 1 1 20 8  28 o 78.14207 5.513352  64.67289       6.010072  76.32145       12.02014  53.02435       12.02014  85.59551 7.021480  70.68862 8.502177  14.90689       11.02670 
1 1 1 20 8  29 o 53.98615 10.39632  32.82921       10.82459  32.82921       10.82459  ?              ?         53.98615 10.39632  ?        ?         ?              ?        
1 1 1 20 8  30 o 81.46915 7.654747  70.31138       12.47251  70.31138       12.47251  ?              ?         81.46915 7.654747  ?        ?         ?              ?        
1 1 1 20 8  31 o 91.80281 7.831424  90.44189       14.37893  90.44189       14.37893  ?              ?         91.80281 7.831424  ?        ?         ?              ?        
1 1 1 20 8  32 o 28.38590 12.91526  -1.680235      16.12379  -1.680235      16.12379  ?              ?         28.38590 12.91526  ?        ?         ?              ?        
1 1 1 20 9  0  o 131.2687 3.389616  172.8057       8.885859  172.8057       8.885859  172.8057       8.885859  131.2687 3.389616  131.2687 3.389616  0.000000       0.000000 
1 1 1 20 9  1  o 146.1225 1.649891  213.7130       3.408938  209.3508       6.817877  218.0751       6.817877  144.6298 2.357009  147.6151 2.309343  -2.985260      3.299781 
1 1 1 20 9  2  o 225.3215 1.638376  508.2549       5.218422  525.6874       10.43684  490.8225       10.43684  229.1898 2.276900  221.4531 2.356445  7.736710       3.276752 
1 1 1 20 9  3  o 362.3138 2.207441  1314.752       11.30927  1290.808       22.61855  1338.695       22.61855  359.0096 3.150132  365.6180 3.093194  -6.608429      4.414882 
1 1 1 20 9  4  o 134.9397 1.695168  182.3863       3.231221  172.2887       6.462442  192.4839       6.462442  131.1982 2.462855  138.6812 2.329963  -7.483032      3.390337 
1 1 1 20 9  5  o 156.4978 1.631303  245.4597       3.602812  263.8292       7.205624  227.0902       7.205624  162.3667 2.218935  150.6289 2.391847  11.73785       3.262607 
1 1 1 20 9  6  o 114.2935 1.839156  130.7675       2.972723  130.9937       5.945447  130.5414       5.945447  114.3924 2.598707  114.1945 2.603210  0.1978989      3.678312 
1 1 1 20 9  7  o 94.31141 2.162351  89.24633       2.875787  97.03357       5.751574  81.45909       5.751574  98.43988 2.921364  90.18294 3.188837  8.256943       4.324702 
1 1 1 20 9  8  o 75.31425 2.701480  56.86949       2.875787  59.03442       5.751574  54.70458       5.751574  76.75150 3.746880  73.87699 3.892669  2.874512       5.402961 
1 1 1 20 9  9  o 76.53813 2.644239  58.95364       2.843475  66.69241       5.686950  51.21486       5.686950  81.59364 3.484923  71.48264 3.977854  10.11100       5.288479 
1 1 1 20 9  10 o 178.8603 1.648229  320.2140       4.168275  312.6853       8.336551  327.7428       8.336551  176.7556 2.358213  180.9649 2.303361  -4.209290      3.296459 
1 1 1 20 9  11 o 47.91793 4.696755  23.13554       3.182753  22.97398       6.365506  23.29711       6.365506  47.74935 6.665543  48.08651 6.618806  -0.3371658     9.393511 
1 1 1 20 9  12 o 42.56091 5.343287  18.59568       3.150441  19.22577       6.300881  17.96559       6.300881  43.63761 7.219554  41.48421 7.879142  2.153400       10.68657 
1 1 1 20 9  13 o 30.89557 5.862991  8.869703       3.150441  -0.2584977     6.300881  17.99790       6.300881  20.27617 8.688989  41.51498 7.874015  -21.23881      11.72598 
1 1 1 20 9  14 o 221.5661 1.815252  491.6303       5.686950  481.0319       11.37390  502.2288       11.37390  219.1744 2.594714  223.9579 2.539294  -4.783417      3.630504 
1 1 1 20 9  15 o 199.9156 1.885811  400.2514       5.331515  403.2564       10.66303  397.2463       10.66303  200.6671 2.656895  199.1640 2.676947  1.503143       3.771623 
1 1 1 20 9  16 o 114.5644 2.684147  131.7046       4.345993  126.2438       8.691985  137.1653       8.691985  112.1811 3.874086  116.9476 3.716187  -4.766533      5.368295 
1 1 1 20 9  17 o 140.2742 1.996203  197.1853       3.958246  203.9870       7.916492  190.3836       7.916492  142.6986 2.773850  137.8498 2.871421  4.848877       3.992405 
1 1 1 20 9  18 o 83.39486 3.305623  70.00441       3.893622  65.94923       7.787243  74.05959       7.787243  80.96355 4.809105  85.82617 4.536637  -4.862625      6.611245 
1 1 1 20 9  19 o 152.8874 2.122665  234.3766       4.588334  240.5321       9.176668  228.2212       9.176668  154.9005 2.962118  150.8743 3.041164  4.026154       4.245329 
1 1 1 20 9  20 f 46.28208 6.768765  22.66702       4.362149  17.35166       8.724298  27.98238       8.724298  40.22797 10.66747  52.33619 8.334861  -12.10822      13.53753 
1 1 1 20 9  21 o 174.2151 1.869712  304.3810       4.604490  314.8502       9.208981  293.9119       9.208981  177.2197 2.598181  171.2104 2.689375  6.009323       3.739423 
1 1 1 20 9  22 o 102.9489 2.641412  106.5818       3.845154  104.5623       7.690307  108.6014       7.690307  101.9680 3.770940  103.9297 3.699764  -1.961662      5.282825 
1 1 1 20 9  23 o 55.52286 5.749619  33.18464       4.184432  44.62317       8.368864  21.74612       8.368864  66.17930 6.322871  44.86642 9.604882  21.31288       11.49924 
1 1 1 20 9  24 o 96.65223 3.016277  94.59401       4.103651  105.0147       8.207302  84.17332       8.207302  102.0430 4.021491  91.26141 4.496590  10.78163       6.032554 
1 1 1 20 9  25 o 107.6507 2.643136  116.9217       4.022871  120.0076       8.045741  113.8359       8.045741  109.0840 3.687865  106.2175 3.787390  2.866508       5.286272 
1 1 1 20 9  26 o 111.1679 3.206440  125.2906       5.040706  123.7235       10.08141  126.8577       10.08141  110.4630 4.563251  111.8727 4.505749  -1.409706      6.412880 
1 1 1 20 9  27 o 90.60661 4.338571  84.93265       5.509233  72.18549       11.01847  97.67982       11.01847  83.57226 6.592178  97.64096 5.642337  -14.06870      8.677141 
1 1 1 20 9  28 o 25.26450 10.82903  1.357113       9.790600  1.357113       9.790600  ?              ?         25.26450 10.82903  ?        ?         ?              ?        
1 1 1 20 9  29 o 78.95181 6.671020  65.04449       10.53378  65.04449       10.53378  ?              ?         78.95181 6.671020  ?        ?         ?              ?        
1 1 1 20 9  30 o 68.43365 8.499034  50.47168       11.63240  50.47168       11.63240  ?              ?         68.43365 8.499034  ?        ?         ?              ?        
1 1 1 20 9  31 o 53.76815 11.04617  34.12170       11.47084  34.12170       11.47084  ?              ?         53.76815 11.04617  ?        ?         ?              ?        
1 1 1 20 9  32 o 25.75610 11.73460  -2.229543      13.40957  -2.229543      13.40957  ?              ?         25.75610 11.73460  ?        ?         ?              ?        
1 1 1 20 10 0  o 16.72929 10.11418  2.908099       6.074697  2.908099       6.074697  2.908099       6.074697  16.72929 10.11418  16.72929 10.11418  0.000000       0.000000 
1 1 1 20 10 1  o 84.64088 2.393781  71.86237       2.859631  66.62779       5.719262  77.09695       5.719262  81.54865 3.506656  87.73312 3.259466  -6.184464      4.787563 
1 1 1 20 10 2  o 75.79723 2.669733  57.82271       2.843475  65.33529       5.686950  50.31011       5.686950  80.75294 3.521203  70.84151 4.013854  9.911430       5.339466 
1 1 1 20 10 3  o 68.16897 2.882228  47.12736       2.730382  57.16031       5.460764  37.09442       5.460764  75.52784 3.615067  60.81009 4.490015  14.71775       5.764455 
1 1 1 20 10 4  o 89.27941 2.405961  79.85963       3.037348  81.39446       6.074697  78.32480       6.074697  90.13898 3.369628  88.41985 3.435143  1.719131       4.811923 
1 1 1 20 10 5  o 42.34088 3.917794  18.03022       2.342635  16.93160       4.685271  19.12883       4.685271  41.04353 5.707685  43.63823 5.368310  -2.594696      7.835587 
1 1 1 20 10 6  o 132.2171 1.783669  175.2291       3.328158  162.1427       6.656316  188.3156       6.656316  127.2682 2.615074  137.1659 2.426374  -9.897697      3.567338 
1 1 1 20 10 7  o 71.18779 2.496427  50.89174       2.504197  55.86781       5.008393  45.91566       5.008393  74.68282 3.353109  67.69275 3.699357  6.990074       4.992854 
1 1 1 20 10 8  o 197.4104 1.678428  390.0569       4.685271  383.0290       9.370542  397.0848       9.370542  195.6304 2.394961  199.1904 2.352156  -3.560043      3.356855 
1 1 1 20 10 9  o 35.08091 5.438212  12.95720       2.859631  4.556022       5.719262  21.35837       5.719262  24.08440 8.931986  46.07742 6.206144  -21.99302      10.87642 
1 1 1 20 10 10 o 149.6796 1.778420  224.2952       3.764373  221.8557       7.528745  226.7348       7.528745  148.8647 2.528722  150.4945 2.501336  -1.629852      3.556840 
1 1 1 20 10 11 o 146.8534 1.851579  215.9425       3.845154  218.7537       7.690307  213.1313       7.690307  147.8106 2.601406  145.8963 2.635539  1.914276       3.703158 
1 1 1 20 10 12 o 277.0195 1.981225  768.9985       7.754931  731.8716       15.50986  806.1251       15.50986  270.3184 2.868814  283.7206 2.733299  -13.40222      3.962451 
1 1 1 20 10 13 o 138.0374 2.012318  190.9329       3.925934  183.2426       7.851868  198.6232       7.851868  135.2518 2.902686  140.8229 2.787851  -5.571167      4.024637 
1 1 1 20 10 14 o 31.44657 6.733038  9.725976       3.457407  14.70206       6.914814  4.749896       6.914814  37.28472 9.294918  25.60843 9.743701  11.67630       13.46608 
1 1 1 20 10 15 o 46.22417 5.636909  22.05309       3.586656  24.49266       7.173312  19.61351       7.173312  49.21946 7.287069  43.22888 8.602184  5.990578       11.27382 
1 1 1 20 10 16 o 16.93561 5.707207  -11.55162      3.893622  -5.654637      7.787243  -17.44860      7.787243  19.21372 8.823936  14.65749 7.240650  4.556232       11.41441 
1 1 1 20 10 17 o 99.95095 2.770419  100.3940       3.909778  93.86698       7.819556  106.9211       7.819556  96.68581 4.043797  103.2161 3.787954  -6.530273      5.540839 
1 1 1 20 10 18 o 61.51531 3.808736  38.27382       3.295846  33.76626       6.591691  42.78137       6.591691  57.85155 5.697075  65.17908 5.056601  -7.327530      7.617471 
1 1 1 20 10 19 f 107.4747 2.477114  115.9524       3.764373  113.4805       7.528745  118.4243       7.528745  106.3247 3.540450  108.6247 3.465486  -2.299973      4.954228 
1 1 1 20 10 20 o 174.0746 2.228830  304.3972       5.476921  325.5133       10.95384  283.2812       10.95384  180.1399 3.040371  168.0094 3.259889  12.13043       4.457660 
1 1 1 20 10 21 o 45.46980 5.822214  22.61855       3.538188  12.11708       7.076375  33.12002       7.076375  33.81181 9.860719  57.12780 6.193460  -23.31599      11.64443 
1 1 1 20 10 22 f 115.9214 2.714555  135.7113       4.426773  151.6412       8.853546  119.7814       8.853546  122.7924 3.605087  109.0504 4.059382  13.74200       5.429111 
1 1 1 20 10 23 o 24.55765 7.338163  0.5331517      4.491398  4.556022       8.982796  -3.489719      8.982796  27.25088 10.90073  21.86443 9.826938  5.386448       14.67633 
1 1 1 20 10 24 o 104.8612 3.287700  111.4771       4.862988  120.5892       9.725976  102.3651       9.725976  109.2060 4.453042  100.5164 4.838007  8.689629       6.575401 
1 1 1 20 10 25 o 20.85962 9.012919  -0.1938733     6.882501  -0.1938733     6.882501  ?              ?         20.85962 9.012919  ?        ?         ?              ?        
1 1 1 20 10 26 o 66.36078 4.762680  45.70562       4.426773  52.76585       8.853546  38.64541       8.853546  71.68035 6.175714  61.04121 7.252106  10.63914       9.525359 
1 1 1 20 10 27 o 102.5491 3.723994  107.8582       5.379983  118.5212       10.75997  97.19514       10.75997  107.7481 4.993111  97.35015 5.526425  10.39797       7.447989 
1 1 1 20 10 28 o 40.95719 15.82765  18.25640       18.45027  18.25640       18.45027  ?              ?         40.95719 15.82765  ?        ?         ?              ?        
1 1 1 20 10 29 o 31.27376 14.32708  -4.652959      20.38901  -4.652959      20.38901  ?              ?         31.27376 14.32708  ?        ?         ?              ?        
1 1 1 20 10 30 o 38.64403 15.59383  16.51154       18.61184  16.51154       18.61184  ?              ?         38.64403 15.59383  ?        ?         ?              ?        
1 1 1 20 11 0  o 25.24125 12.78151  9.532103       7.948804  9.532103       7.948804  9.532103       7.948804  25.24125 12.78151  25.24125 12.78151  0.000000       0.000000 
1 1 1 20 11 1  o 136.3307 1.810056  186.0537       3.489719  184.5674       6.979438  187.5401       6.979438  135.7856 2.570021  136.8759 2.549550  -1.090256      3.620113 
1 1 1 20 11 2  o 220.4965 1.658211  486.6542       5.169954  476.6052       10.33991  496.7033       10.33991  218.2177 2.369173  222.7752 2.320705  -4.557480      3.316421 
1 1 1 20 11 3  o 153.9609 1.669973  237.2848       3.635124  230.9677       7.270248  243.6018       7.270248  151.9094 2.392956  156.0124 2.330023  -4.103027      3.339947 
1 1 1 20 11 4  o 258.5992 1.842754  669.5576       6.737096  688.9288       13.47419  650.1864       13.47419  262.3446 2.568033  254.8538 2.643515  7.490829       3.685508 
1 1 1 20 11 5  o 269.8672 1.850358  729.1251       7.060219  710.8364       14.12044  747.4138       14.12044  266.4788 2.649449  273.2557 2.583741  -6.776947      3.700716 
1 1 1 20 11 6  o 125.4802 1.982149  159.4285       3.457407  125.7268       6.914814  193.1301       6.914814  112.0511 3.085562  138.9092 2.488968  -26.85813      3.964298 
1 1 1 20 11 7  o 42.38400 5.185594  18.64415       2.988880  22.74780       5.977760  14.54050       5.977760  47.55260 6.285418  37.21539 8.249548  10.33722       10.37119 
1 1 1 20 11 8  o 179.0244 1.640188  320.8118       4.152120  315.1410       8.304239  326.4826       8.304239  177.4406 2.340005  180.6082 2.298965  -3.167618      3.280376 
1 1 1 20 11 9  o 26.91360 5.588008  6.510911       2.633445  0.2908099      5.266891  12.73101       5.266891  19.01571 8.038220  34.81149 7.764686  -15.79578      11.17602 
1 1 1 20 11 10 o 47.76743 4.838086  23.03861       3.263534  21.61687       6.527067  24.46035       6.527067  46.27925 7.051830  49.25562 6.625708  -2.976376      9.676172 
1 1 1 20 11 11 o 61.47984 3.400512  37.96685       2.956567  37.77298       5.913135  38.16072       5.913135  61.32217 4.821368  61.63752 4.796701  -0.3153458     6.801025 
1 1 1 20 11 12 o 195.5673 1.841498  383.1905       5.089174  365.8389       10.17835  400.5422       10.17835  191.1311 2.662662  200.0035 2.544542  -8.872452      3.682996 
1 1 1 20 11 13 o 136.9929 2.031217  188.2833       3.925934  173.3873       7.851868  203.1792       7.851868  131.5561 2.984228  142.4296 2.756402  -10.87350      4.062434 
1 1 1 20 11 14 o 312.3084 2.001425  977.1536       8.837390  951.3685       17.67478  1002.939       17.67478  308.1802 2.867604  316.4365 2.792785  -8.256287      4.002849 
1 1 1 20 11 15 o 28.27077 6.495553  6.704784       3.344314  0.2908099      6.688628  13.11876       6.688628  21.29255 9.032387  35.24900 9.337281  -13.95645      12.99111 
1 1 1 20 11 16 o 126.1029 2.149999  159.5254       3.828998  149.9287       7.657995  169.1221       7.657995  122.2978 3.130881  129.9080 2.947468  -7.610237      4.299998 
1 1 1 20 11 17 o 95.36662 2.507271  91.34663       3.376626  85.69199       6.753253  97.00127       6.753253  92.40195 3.654281  98.33131 3.433928  -5.929359      5.014542 
1 1 1 20 11 18 o 211.4871 1.912328  448.2512       5.719262  443.1297       11.43852  453.3727       11.43852  210.2763 2.719880  212.6979 2.688913  -2.421646      3.824657 
1 1 1 20 11 19 o 177.4507 2.131449  315.8519       5.347671  307.9354       10.69534  323.7684       10.69534  175.2201 3.051974  179.6813 2.976198  -4.461227      4.262898 
1 1 1 20 11 20 o 84.68407 4.115670  72.96098       4.895300  82.65465       9.790600  63.26731       9.790600  90.40750 5.414706  78.96065 6.199671  11.44685       8.231340 
1 1 1 20 11 21 o 150.1235 2.071914  227.9627       4.345993  268.3852       8.691985  187.5401       8.691985  163.5866 2.656693  136.6604 3.180142  26.92622       4.143829 
1 1 1 20 11 22 o 142.0069 2.046194  202.6622       4.103651  214.9085       8.207302  190.4159       8.207302  146.3188 2.804596  137.6950 2.980247  8.623764       4.092387 
1 1 1 20 11 23 o 66.27935 4.579677  44.97860       4.281368  48.66219       8.562737  41.29501       8.562737  69.05819 6.199654  63.50051 6.742258  5.557678       9.159353 
1 1 1 20 11 24 o 53.79477 6.492384  31.05204       4.782208  35.67268       9.564416  26.43139       9.564416  58.50696 8.173742  49.08258 10.08931  9.424377       12.98477 
1 1 1 20 11 25 o 42.21064 14.49948  19.83970       14.79899  19.83970       14.79899  ?              ?         42.21064 14.49948  ?        ?         ?              ?        
1 1 1 20 11 26 f 52.02291 12.26603  31.21360       12.56945  31.21360       12.56945  ?              ?         52.02291 12.26603  ?        ?         ?              ?        
1 1 1 20 11 27 f 50.94447 15.91080  32.66764       17.96559  32.66764       17.96559  ?              ?         50.94447 15.91080  ?        ?         ?              ?        
1 1 1 20 11 28 o 61.17500 15.24848  47.30508       18.61184  47.30508       18.61184  ?              ?         61.17500 15.24848  ?        ?         ?              ?        
1 1 1 20 11 29 o 47.86733 17.10632  30.63198       20.77675  30.63198       20.77675  ?              ?         47.86733 17.10632  ?        ?         ?              ?        
1 1 1 20 11 30 o 72.03683 14.83886  66.85397       20.64750  66.85397       20.64750  ?              ?         72.03683 14.83886  ?        ?         ?              ?        
1 1 1 20 12 0  o 86.31487 5.186195  75.44902       8.885859  75.44902       8.885859  75.44902       8.885859  86.31487 5.186195  86.31487 5.186195  0.000000       0.000000 
1 1 1 20 12 1  o 18.79148 5.489419  0.8562737      2.391104  2.100294       4.782208  -0.3877466     4.782208  20.03724 7.974484  17.54572 7.546026  2.491510       10.97884 
1 1 1 20 12 2  o 114.5817 1.904387  131.4299       3.085816  132.7063       6.171633  130.1536       6.171633  115.1387 2.680087  114.0248 2.706269  1.113907       3.808774 
1 1 1 20 12 3  o 70.74368 2.893103  50.19702       2.891943  47.78976       5.783886  52.60429       5.783886  69.04227 4.188655  72.44508 3.991911  -3.402802      5.786207 
1 1 1 20 12 4  o 306.9998 1.854101  943.7752       8.045742  909.1042       16.09148  978.4462       16.09148  301.3531 2.669872  312.6466 2.573430  -11.29355      3.708202 
1 1 1 20 12 5  o 238.8875 1.683903  571.3123       5.686950  554.2191       11.37390  588.4054       11.37390  235.3098 2.416792  242.4652 2.345471  -7.155334      3.367806 
1 1 1 20 12 6  o 86.73312 2.218531  75.48133       2.714226  69.24507       5.428452  81.71759       5.428452  83.13804 3.264722  90.32821 3.004849  -7.190170      4.437063 
1 1 1 20 12 7  o 387.7988 2.151473  1506.848       11.79396  1454.438       23.58792  1559.258       23.58792  381.0414 3.095191  394.5562 2.989170  -13.51486      4.302946 
1 1 1 20 12 8  o 81.83583 2.932105  67.19324       3.392782  65.69073       6.785565  68.69577       6.785565  80.91782 4.192874  82.75384 4.099849  -1.836021      5.864210 
1 1 1 20 12 9  o 49.73720 4.600702  24.96119       3.231221  26.52833       6.462442  23.39404       6.462442  51.31262 6.297128  48.16178 6.709099  3.150845       9.201404 
1 1 1 20 12 10 o 53.76630 4.228528  29.11331       3.215065  28.75787       6.430130  29.46874       6.430130  53.43576 6.016692  54.09684 5.943167  -0.6610718     8.457057 
1 1 1 20 12 11 o 191.7615 1.794615  368.4077       4.862988  351.4923       9.725976  385.3232       9.725976  187.3510 2.595656  196.1721 2.478940  -8.821075      3.589231 
1 1 1 20 12 12 o 125.4758 2.194808  157.7805       3.893622  162.0134       7.787243  153.5476       7.787243  127.1626 3.061925  123.7891 3.145368  3.373482       4.389616 
1 1 1 20 12 13 o 156.5065 2.051209  245.3790       4.539866  243.0848       9.079732  247.6731       9.079732  155.7736 2.914400  157.2395 2.887231  -1.465866      4.102417 
1 1 1 20 12 14 o 27.76622 6.507174  5.476920       3.505875  13.50651       7.011751  -2.552665      7.011751  35.76684 9.599376  19.76560 8.787791  16.00124       13.01435 
1 1 1 20 12 15 o 58.52982 4.866837  34.68716       4.022871  32.60302       8.045741  36.77130       8.045741  56.74941 7.088832  60.31022 6.670296  -3.560814      9.733673 
1 1 1 20 12 16 o 161.9852 1.988824  262.9568       4.556022  262.3429       9.112044  263.5707       9.112044  161.7957 2.815911  162.1747 2.809330  -0.3789978     3.977649 
1 1 1 20 12 17 o 122.1568 2.551533  150.0902       4.394461  163.5644       8.788922  136.6160       8.788922  127.6719 3.441995  116.6417 3.767488  11.03025       5.103067 
1 1 1 20 12 18 o 82.49452 3.286227  68.76038       3.812841  60.52078       7.625682  77.00001       7.625682  77.50049 4.919765  87.48856 4.358102  -9.988075      6.572453 
1 1 1 20 12 19 o 29.11405 6.855439  6.785565       3.764373  -0.8078053     7.528745  14.37893       7.528745  21.59928 9.380734  36.62882 9.999499  -15.02954      13.71088 
1 1 1 20 12 20 o 85.32020 3.484849  74.09190       4.152120  87.43685       8.304239  60.74696       8.304239  93.14070 4.457900  77.49969 5.357595  15.64101       6.969698 
1 1 1 20 12 21 o 88.22646 3.328207  78.64794       4.152120  77.22619       8.304239  80.06966       8.304239  87.42072 4.749583  89.03218 4.663617  -1.611458      6.656415 
1 1 1 20 12 22 o 28.94346 7.395928  7.431809       3.958246  4.620646       7.916492  10.24297       7.916492  26.17381 10.30935  31.71311 10.60737  -5.539297      14.79186 
1 1 1 20 12 23 o 110.0897 5.248826  125.5976       8.126521  140.3643       16.25304  110.8309       16.25304  116.7964 6.957855  103.3831 7.860594  13.41331       10.49765 
1 1 1 20 12 24 o 34.49168 13.19259  10.53378       12.73101  10.53378       12.73101  ?              ?         34.49168 13.19259  ?        ?         ?              ?        
1 1 1 20 12 25 o 35.69569 14.49514  9.532103       16.22073  9.532103       16.22073  ?              ?         35.69569 14.49514  ?        ?         ?              ?        
1 1 1 20 12 26 o 87.14469 9.436558  81.65296       16.44692  81.65296       16.44692  ?              ?         87.14469 9.436558  ?        ?         ?              ?        
1 1 1 20 12 27 o 63.78389 11.57113  46.56190       14.21737  46.56190       14.21737  ?              ?         63.78389 11.57113  ?        ?         ?              ?        
1 1 1 20 12 28 o 61.74900 16.55810  50.43937       20.87369  50.43937       20.87369  ?              ?         61.74900 16.55810  ?        ?         ?              ?        
1 1 1 20 12 29 o 45.10437 16.94372  27.49769       20.71213  27.49769       20.71213  ?              ?         45.10437 16.94372  ?        ?         ?              ?        
1 1 1 20 13 0  o 66.71810 6.177089  45.78640       8.110365  45.78640       8.110365  45.78640       8.110365  66.71810 6.177089  66.71810 6.177089  0.000000       0.000000 
1 1 1 20 13 1  o 225.1933 1.567727  507.5764       4.992237  499.0944       9.984474  516.0583       9.984474  223.3100 2.235564  227.0765 2.198482  -3.766525      3.135453 
1 1 1 20 13 2  o 75.39299 2.505586  57.27340       2.649601  65.69073       5.299203  48.85607       5.299203  80.97530 3.272111  69.81069 3.795409  11.16460       5.011172 
1 1 1 20 13 3  f 108.0175 1.999694  116.8733       3.053504  120.6861       6.107008  113.0604       6.107008  109.7824 2.781415  106.2525 2.873817  3.529839       3.999387 
1 1 1 20 13 4  f 20.46012 6.128029  0.1454050      3.085816  1.518674       6.171633  -1.227864      6.171633  21.58838 8.882430  19.33186 8.444727  2.256525       12.25606 
1 1 1 20 13 5  o 72.11514 2.672484  52.49119       2.698070  61.03777       5.396140  43.94461       5.396140  78.04079 3.457256  66.18949 4.076282  11.85130       5.344969 
1 1 1 20 13 6  o 120.3212 1.985709  145.0495       3.376626  138.9425       6.753253  151.1565       6.753253  117.7834 2.866810  122.8590 2.748375  -5.075584      3.971419 
1 1 1 20 13 7  o 180.6170 1.692303  327.0319       4.313681  302.7332       8.627361  351.3307       8.627361  173.8904 2.480690  187.3436 2.302550  -13.45322      3.384606 
1 1 1 20 13 8  o 47.64695 5.277221  24.62191       3.231221  35.93118       6.462442  13.31263       6.462442  59.77157 5.405951  35.52233 9.064873  24.24924       10.55444 
1 1 1 20 13 9  o 68.73753 3.342601  47.48280       3.247378  45.59254       6.494755  49.37306       6.494755  67.36255 4.820746  70.11252 4.631666  -2.749969      6.685202 
1 1 1 20 13 10 o 83.73440 2.508833  70.52141       2.956567  62.55645       5.913135  78.48637       5.913135  78.97832 3.743518  88.49048 3.341114  -9.512161      5.017666 
1 1 1 20 13 11 o 184.6758 1.899134  341.5563       4.959925  343.5434       9.919850  339.5691       9.919850  185.2138 2.677945  184.1378 2.693595  1.076065       3.798268 
1 1 1 20 13 12 o 74.37392 3.276871  55.62548       3.441251  52.05498       6.882501  59.19597       6.882501  71.97354 4.781272  76.77428 4.482296  -4.800743      6.553743 
1 1 1 20 13 13 f 48.84109 5.411889  24.84809       3.570500  19.22577       7.140999  30.47042       7.140999  42.74485 8.655301  54.93732 6.499224  -12.19247      10.82378 
1 1 1 20 13 14 o 140.1036 1.989650  196.6844       3.942090  198.5262       7.884180  194.8426       7.884180  140.7609 2.800558  139.4463 2.826960  1.314606       3.979299 
1 1 1 20 13 15 o 155.8969 2.031484  244.2965       4.459085  217.9136       8.918171  270.6794       8.918171  147.4353 3.024436  164.3586 2.713023  -16.92331      4.062968 
1 1 1 20 13 16 o 89.26166 2.987211  81.31368       3.683592  61.42552       7.367185  101.2019       7.367185  78.12128 4.715222  100.4020 3.668842  -22.28075      5.974422 
1 1 1 20 13 18 o 73.91398 3.325782  55.10848       3.473563  52.53966       6.947125  57.67730       6.947125  72.17627 4.812611  75.65169 4.591521  -3.475418      6.651563 
1 1 1 20 13 19 o 82.70535 3.128268  69.01889       3.651280  63.91356       7.302560  74.12422       7.302560  79.61890 4.585947  85.79181 4.255978  -6.172905      6.256537 
1 1 1 20 13 20 o 108.9805 2.835769  119.7814       4.362149  128.2795       8.724298  111.2833       8.724298  112.8794 3.864434  105.0815 4.151204  7.797829       5.671539 
1 1 1 20 13 21 o 119.9882 2.448873  144.9364       4.152120  138.2640       8.304239  151.6089       8.304239  117.2077 3.542531  122.7687 3.382068  -5.560944      4.897745 
1 1 1 20 13 22 o 63.25149 9.195354  41.90894       11.63240  41.90894       11.63240  ?              ?         63.25149 9.195354  ?        ?         ?              ?        
1 1 1 20 13 23 o 41.11699 14.63202  17.99790       15.18674  17.99790       15.18674  ?              ?         41.11699 14.63202  ?        ?         ?              ?        
1 1 1 20 13 24 o 135.9645 4.983140  191.6599       9.548259  209.5124       19.09652  173.8074       19.09652  142.5296 6.699139  129.3994 7.378906  13.13026       9.966279 
1 1 1 20 13 25 o 32.79013 14.34605  2.197231       17.86865  2.197231       17.86865  ?              ?         32.79013 14.34605  ?        ?         ?              ?        
1 1 1 20 13 26 o 69.52060 13.28004  56.86950       17.80403  56.86950       17.80403  ?              ?         69.52060 13.28004  ?        ?         ?              ?        
1 1 1 20 13 27 o 91.54971 9.247218  90.89425       16.93160  90.89425       16.93160  ?              ?         91.54971 9.247218  ?        ?         ?              ?        
1 1 1 20 13 28 o 80.78156 11.83985  75.15821       19.12883  75.15821       19.12883  ?              ?         80.78156 11.83985  ?        ?         ?              ?        
1 1 1 20 14 0  o 34.20994 13.86361  16.51154       9.241293  16.51154       9.241293  16.51154       9.241293  34.20994 13.86361  34.20994 13.86361  0.000000       0.000000 
1 1 1 20 14 1  o 90.51199 2.464649  82.18610       3.150441  77.19388       6.300881  87.17834       6.300881  87.75422 3.590073  93.26977 3.377773  -5.515549      4.929298 
1 1 1 20 14 2  o 79.87112 2.662303  63.99434       3.005036  61.19933       6.010072  66.78934       6.010072  78.12142 3.846622  81.62082 3.681703  -3.499397      5.324607 
1 1 1 20 14 3  f 74.93994 2.821967  56.35250       2.988880  58.64667       5.977760  54.05833       5.977760  76.47061 3.908534  73.40927 4.071529  3.061340       5.643933 
1 1 1 20 14 4  o 102.7557 2.281515  105.8710       3.312002  111.4448       6.624004  100.2971       6.624004  105.4679 3.140293  100.0436 3.310560  5.424377       4.563030 
1 1 1 20 14 5  o 104.2475 2.193598  108.9406       3.231221  114.1267       6.462442  103.7545       6.462442  106.7349 3.027334  101.7601 3.175333  4.974800       4.387196 
1 1 1 20 14 6  o 29.06941 5.918504  7.964961       2.924255  1.389425       5.848510  14.54050       5.848510  20.96315 8.639620  37.17566 8.091462  -16.21251      11.83701 
1 1 1 20 14 7  o 74.20621 3.327011  55.33467       3.489719  53.31515       6.979438  57.35418       6.979438  72.84547 4.790578  75.56696 4.618049  -2.721489      6.654023 
1 1 1 20 14 8  o 71.61821 3.150277  51.58645       3.182753  55.77088       6.365506  47.40202       6.365506  74.53956 4.269885  68.69686 4.633040  5.842697       6.300554 
1 1 1 20 14 9  o 55.80737 4.032939  32.08603       3.069660  22.42468       6.139321  41.74738       6.139321  47.15139 6.510223  64.46335 4.761869  -17.31196      8.065879 
1 1 1 20 14 10 o 127.3298 2.104920  162.7081       3.780529  149.2178       7.561058  176.1985       7.561058  122.0324 3.097973  132.6272 2.850494  -10.59481      4.209840 
1 1 1 20 14 11 o 54.78477 4.648413  31.87600       3.279690  19.54889       6.559380  44.20311       6.559380  43.26308 7.871816  66.30646 4.946260  -23.04338      9.296825 
1 1 1 20 14 12 o 273.6034 1.732977  749.6918       6.704784  762.0512       13.40957  737.3323       13.40957  275.8620 2.430485  271.3447 2.470947  4.517273       3.465954 
1 1 1 20 14 13 o 44.53380 5.875517  21.06756       3.554343  28.11163       7.108687  14.02350       7.108687  52.70858 6.743387  36.35901 9.623592  16.34957       11.75103 
1 1 1 20 14 14 f 225.7239 2.192079  510.9530       6.995594  525.0089       13.99119  496.8972       13.99119  228.8374 3.057016  222.6104 3.142529  6.226990       4.384157 
1 1 1 20 14 15 o 54.88174 4.341319  30.69660       3.328158  25.23584       6.656316  36.15736       6.656316  49.90672 6.668758  59.85677 5.560203  -9.950058      8.682637 
1 1 1 20 14 16 o 243.5399 2.007766  594.6417       6.914814  600.8134       13.82963  588.4700       13.82963  244.8070 2.824598  242.2728 2.854143  2.534134       4.015531 
1 1 1 20 14 17 o 112.4598 2.295911  126.9708       3.651280  125.5006       7.302560  128.4410       7.302560  111.8061 3.265725  113.1134 3.227982  -1.307320      4.591822 
1 1 1 20 14 18 o 77.08800 2.987561  60.53693       3.198909  73.54260       6.397818  47.53127       6.397818  85.52360 3.740382  68.65240 4.659574  16.87120       5.975122 
1 1 1 20 14 19 o 110.6958 2.561964  123.3357       4.006714  129.6366       8.013429  117.0348       8.013429  113.5418 3.528845  107.8497 3.715089  5.692070       5.123928 
1 1 1 20 14 20 o 61.09414 4.045841  38.09610       3.473563  42.94293       6.947125  33.24927       6.947125  65.06084 5.338946  57.12745 6.080375  7.933392       8.091681 
1 1 1 20 14 21 o 59.70743 11.75639  39.38859       13.53882  39.38859       13.53882  ?              ?         59.70743 11.75639  ?        ?         ?              ?        
1 1 1 20 14 22 o 56.86356 13.24662  37.09442       14.79899  37.09442       14.79899  ?              ?         56.86356 13.24662  ?        ?         ?              ?        
1 1 1 20 14 23 o 97.20694 6.315723  97.06590       12.27864  97.06590       12.27864  ?              ?         97.20694 6.315723  ?        ?         ?              ?        
1 1 1 20 14 24 o 43.08217 15.45111  21.06756       16.96391  21.06756       16.96391  ?              ?         43.08217 15.45111  ?        ?         ?              ?        
1 1 1 20 14 25 o 34.23836 13.89502  9.241293       14.89593  9.241293       14.89593  ?              ?         34.23836 13.89502  ?        ?         ?              ?        
1 1 1 20 14 26 o 56.08107 15.80337  40.39027       18.48259  40.39027       18.48259  ?              ?         56.08107 15.80337  ?        ?         ?              ?        
1 1 1 20 14 27 o 51.42389 16.54428  35.15569       19.29039  35.15569       19.29039  ?              ?         51.42389 16.54428  ?        ?         ?              ?        
1 1 1 20 14 28 o 111.2536 9.584439  137.3269       21.32606  137.3269       21.32606  ?              ?         111.2536 9.584439  ?        ?         ?              ?        
1 1 1 20 15 0  o 115.2551 4.316624  133.6433       9.919850  133.6433       9.919850  133.6433       9.919850  115.2551 4.316624  115.2551 4.316624  0.000000       0.000000 
1 1 1 20 15 1  o 20.21373 6.095814  -0.1292489     3.085816  1.130928       6.171633  -1.389425      6.171633  21.22722 8.821300  19.20024 8.415491  2.026976       12.19163 
1 1 1 20 15 2  o 196.9416 1.705698  388.3605       4.749896  396.4386       9.499791  380.2824       9.499791  198.9925 2.386972  194.8907 2.437210  4.101761       3.411397 
1 1 1 20 15 3  o 141.2909 1.943661  200.7073       3.861310  175.9077       7.722619  225.5069       7.722619  132.5148 2.913871  150.0670 2.573058  -17.55219      3.887322 
1 1 1 20 15 4  f 185.7648 1.654325  345.4821       4.345993  342.7356       8.691985  348.2287       8.691985  185.0256 2.348861  186.5041 2.330240  -1.478485      3.308650 
1 1 1 20 15 5  o 119.7445 2.095700  144.3710       3.522031  123.9497       7.044063  164.7923       7.044063  111.2174 3.166798  128.2715 2.745763  -17.05408      4.191399 
1 1 1 20 15 6  o 74.80957 3.100494  56.19094       3.279690  57.35418       6.559380  55.02770       6.559380  75.58704 4.338958  74.03211 4.430091  1.554924       6.200989 
1 1 1 20 15 7  o 246.1841 1.865505  606.9364       6.494755  602.4935       12.98951  611.3794       12.98951  245.2818 2.647875  247.0865 2.628536  -1.804718      3.731011 
1 1 1 20 15 8  o 100.5597 2.453892  101.3796       3.489719  100.8787       6.979438  101.8804       6.979438  100.3107 3.478911  100.8087 3.461723  -0.4980545     4.907784 
1 1 1 20 15 9  o 141.6980 1.967463  201.1435       3.942090  197.3307       7.884180  204.9564       7.884180  140.3526 2.808705  143.0434 2.755870  -2.690811      3.934927 
1 1 1 20 15 10 o 37.02080 6.274809  14.58896       3.328158  19.74276       6.656316  9.435166       6.656316  43.45491 7.955102  30.58669 9.706147  12.86823       12.54962 
1 1 1 20 15 11 o 52.21841 4.305925  27.59463       3.166597  30.47042       6.333194  24.71884       6.333194  54.97203 5.760379  49.46480 6.401719  5.507229       8.611851 
1 1 1 20 15 12 o 81.57733 3.125360  66.93475       3.602812  63.88124       7.205624  69.98826       7.205624  79.70580 4.520138  83.44888 4.317388  -3.743080      6.250719 
1 1 1 20 15 13 o 129.7611 2.135291  169.0575       3.909778  156.1003       7.819556  182.0147       7.819556  124.7684 3.133628  134.7538 2.901422  -9.985420      4.270582 
1 1 1 20 15 14 o 34.05379 6.333504  12.26249       3.198909  7.916492       6.397818  16.60848       6.397818  28.49522 9.535806  39.61237 8.337956  -11.11715      12.66701 
1 1 1 20 15 15 o 127.2348 2.181846  162.3850       3.925934  162.9505       7.851868  161.8196       7.851868  127.4570 3.080202  127.0126 3.090980  0.4444351      4.363691 
1 1 1 20 15 16 o 95.74168 2.816143  92.21906       3.812841  93.28537       7.625682  91.15276       7.625682  96.29855 3.959397  95.18481 4.005724  1.113739       5.632286 
1 1 1 20 15 17 o 143.8397 2.033946  207.6222       4.135963  201.2081       8.271927  214.0361       8.271927  141.6102 2.920668  146.0693 2.831508  -4.459122      4.067891 
1 1 1 20 15 18 o 132.5861 2.354785  177.2163       4.394461  157.4574       8.788922  196.9753       8.788922  125.1348 3.511784  140.0375 3.138062  -14.90271      4.709570 
1 1 1 20 15 19 o 83.45039 3.219571  70.40832       3.796685  73.57491       7.593370  67.24172       7.593370  85.34769 4.448493  81.55309 4.655477  3.794594       6.439142 
1 1 1 20 15 20 o 132.9468 4.446218  181.0453       8.320395  161.2703       16.64079  200.8204       16.64079  125.5096 6.629292  140.3840 5.926883  -14.87444      8.892437 
1 1 1 20 15 21 o 48.76174 14.45464  27.65925       15.08980  27.65925       15.08980  ?              ?         48.76174 14.45464  ?        ?         ?              ?        
1 1 1 20 15 22 o 37.02837 14.05065  12.98951       14.34662  12.98951       14.34662  ?              ?         37.02837 14.05065  ?        ?         ?              ?        
1 1 1 20 15 23 o 83.08729 10.85016  75.09358       18.03021  75.09358       18.03021  ?              ?         83.08729 10.85016  ?        ?         ?              ?        
1 1 1 20 15 24 o 53.76025 12.91448  34.08938       13.73269  34.08938       13.73269  ?              ?         53.76025 12.91448  ?        ?         ?              ?        
1 1 1 20 15 25 o 49.94543 15.89249  31.73059       17.83634  31.73059       17.83634  ?              ?         49.94543 15.89249  ?        ?         ?              ?        
1 1 1 20 15 26 o 37.19644 14.50725  14.37893       15.57449  14.37893       15.57449  ?              ?         37.19644 14.50725  ?        ?         ?              ?        
1 1 1 20 15 27 o 91.74179 11.88703  98.13219       21.81075  98.13219       21.81075  ?              ?         91.74179 11.88703  ?        ?         ?              ?        
1 1 1 20 15 28 o 27.80181 13.01746  -7.496434      18.06253  -7.496434      18.06253  ?              ?         27.80181 13.01746  ?        ?         ?              ?        
1 1 1 20 16 0  o 41.41621 11.93217  21.09988       8.562737  21.09988       8.562737  21.09988       8.562737  41.41621 11.93217  41.41621 11.93217  0.000000       0.000000 
1 1 1 20 16 1  o 31.57748 6.548045  10.17835       3.215065  6.753253       6.430130  13.60344       6.430130  27.26562 9.538935  35.88934 8.973088  -8.623722      13.09609 
1 1 1 20 16 2  o 212.2384 1.814097  451.0785       5.444608  444.6807       10.88922  457.4763       10.88922  210.7312 2.583675  213.7456 2.547237  -3.014465      3.628194 
1 1 1 20 16 3  o 242.1384 1.722971  587.2261       5.896979  609.1176       11.79396  565.3345       11.79396  246.6589 2.390743  237.6179 2.481706  9.040924       3.445942 
1 1 1 20 16 4  o 190.7405 1.785925  364.4494       4.814519  379.2161       9.629039  349.6828       9.629039  194.6114 2.473914  186.8697 2.576405  7.741760       3.571851 
1 1 1 20 16 5  o 165.0599 1.993330  272.9089       4.652959  271.1964       9.305918  274.6215       9.305918  164.5411 2.827840  165.5786 2.810120  -1.037521      3.986660 
1 1 1 20 16 6  o 80.35255 3.087564  64.86677       3.505875  61.94251       7.011751  67.79103       7.011751  78.53291 4.464211  82.17219 4.266499  -3.639282      6.175127 
1 1 1 20 16 7  o 76.19226 3.134881  58.32355       3.376626  56.48175       6.753253  60.16534       6.753253  74.98360 4.503153  77.40091 4.362515  -2.417305      6.269763 
1 1 1 20 16 8  o 168.5194 1.838465  284.5736       4.378305  297.0462       8.756610  272.1011       8.756610  172.2200 2.542274  164.8188 2.656436  7.401245       3.676929 
1 1 1 20 16 9  f 34.46140 6.807467  12.18170       3.683592  18.38565       7.367185  5.977760       7.367185  41.65686 9.094057  27.26594 10.13235  14.39091       13.61493 
1 1 1 20 16 10 o 105.0640 2.838869  111.4448       4.184432  127.5686       8.368864  95.32103       8.368864  112.7374 3.711664  97.39072 4.296540  15.34663       5.677738 
1 1 1 20 16 11 o 124.0452 2.218750  154.6786       3.877466  139.1687       7.754931  170.1884       7.754931  117.7935 3.291748  130.2969 2.975869  -12.50340      4.437499 
1 1 1 20 16 12 o 20.88779 6.164521  -6.171632      3.748217  -18.99958      7.496434  6.656316       7.496434  13.76382 6.853155  28.01176 10.24888  -14.24794      12.32904 
1 1 1 20 16 13 o 149.5732 2.597494  224.6991       5.493076  218.9476       10.98615  230.4507       10.98615  147.6505 3.720323  151.4958 3.625892  -3.845322      5.194988 
1 1 1 20 16 14 o 24.20069 6.598726  4.006715       3.215065  2.681914       6.430130  5.331515       6.430130  22.86803 9.191396  25.53335 9.470531  -2.665323      13.19745 
1 1 1 20 16 15 o 73.78470 3.459594  55.17311       3.586656  48.01595       7.173312  62.33026       7.173312  68.93468 5.202978  78.63473 4.561161  -9.700050      6.919188 
1 1 1 20 16 16 o 97.86841 2.665077  96.69430       3.667436  84.81956       7.334872  108.5690       7.334872  91.80173 3.994954  103.9351 3.528583  -12.13337      5.330155 
1 1 1 20 16 17 o 171.2623 2.021173  294.4128       4.895300  295.0751       9.790600  293.7503       9.790600  171.4557 2.855140  171.0689 2.861596  0.3867645      4.042346 
1 1 1 20 16 18 o 42.93887 5.052882  19.29039       2.972723  22.06924       5.945447  16.51154       5.945447  46.49237 6.394002  39.38537 7.825805  7.107006       10.10576 
1 1 1 20 16 19 o 97.60245 3.204438  96.95281       4.378305  81.26521       8.756610  112.6404       8.756610  89.56598 4.888357  105.6389 4.144595  -16.07294      6.408876 
1 1 1 20 16 20 o 66.40029 9.172931  46.43265       12.18170  46.43265       12.18170  ?              ?         66.40029 9.172931  ?        ?         ?              ?        
1 1 1 20 16 21 o 111.7611 7.199051  129.2165       16.09148  129.2165       16.09148  ?              ?         111.7611 7.199051  ?        ?         ?              ?        
1 1 1 20 16 22 o 33.11241 14.15291  4.232900       16.64079  4.232900       16.64079  ?              ?         33.11241 14.15291  ?        ?         ?              ?        
1 1 1 20 16 23 o 49.86963 14.77464  30.43811       15.76836  30.43811       15.76836  ?              ?         49.86963 14.77464  ?        ?         ?              ?        
1 1 1 20 16 24 o 98.45004 10.04320  105.7256       19.77507  105.7256       19.77507  ?              ?         98.45004 10.04320  ?        ?         ?              ?        
1 1 1 20 16 25 o 25.62404 12.18805  -14.47587      16.99622  -14.47587      16.99622  ?              ?         25.62404 12.18805  ?        ?         ?              ?        
1 1 1 20 16 26 o 33.69087 15.22799  1.195552       21.87537  1.195552       21.87537  ?              ?         33.69087 15.22799  ?        ?         ?              ?        
1 1 1 20 17 0  o 120.7811 4.373210  146.7621       10.53378  146.7621       10.53378  146.7621       10.53378  120.7811 4.373210  120.7811 4.373210  0.000000       0.000000 
1 1 1 20 17 1  o 140.8376 1.818249  198.7363       3.618968  207.2829       7.237936  190.1897       7.237936  143.8718 2.515411  137.8034 2.626182  6.068390       3.636499 
1 1 1 20 17 2  o 119.1113 1.966268  142.1253       3.312002  143.6924       6.624004  140.5581       6.624004  119.7691 2.765322  118.4534 2.796038  1.315697       3.932536 
1 1 1 20 17 3  o 214.2943 1.599313  459.7543       4.846832  460.9661       9.693664  458.5426       9.693664  214.5770 2.258784  214.0116 2.264752  0.5654449      3.198626 
1 1 1 20 17 4  o 134.8765 1.797633  182.3217       3.425095  172.4503       6.850189  192.1930       6.850189  131.2171 2.610251  138.5359 2.472352  -7.318832      3.595266 
1 1 1 20 17 5  o 68.60127 3.684683  48.53295       3.441251  33.57239       6.882501  63.49350       6.882501  57.69728 5.964320  79.50526 4.328331  -21.80798      7.369367 
1 1 1 20 17 6  o 101.5280 2.486729  103.3991       3.570500  103.2698       7.140999  103.5283       7.140999  101.4643 3.518970  101.5916 3.514561  -0.1272964     4.973459 
1 1 1 20 17 7  o 44.62758 5.849706  21.19681       3.538188  28.53168       7.076375  13.86194       7.076375  53.10406 6.662744  36.15111 9.616863  16.95295       11.69941 
1 1 1 20 17 8  o 85.22370 3.144839  73.34872       3.764373  83.17164       7.528745  63.52581       7.528745  90.98672 4.137278  79.46069 4.737403  11.52603       6.289678 
1 1 1 20 17 9  o 120.7334 2.138713  146.1481       3.651280  148.7008       7.302560  143.5955       7.302560  121.7906 2.997999  119.6763 3.050964  2.114296       4.277426 
1 1 1 20 17 10 o 77.81067 3.476743  61.28011       3.796685  69.92362       7.593370  52.63659       7.593370  83.36487 4.554299  72.25648 5.254457  11.10839       6.953485 
1 1 1 20 17 11 o 51.86503 4.912310  27.30382       3.602812  26.91607       7.205624  27.69157       7.205624  51.49123 6.996943  52.23883 6.896808  -0.7476006     9.824620 
1 1 1 20 17 12 o 141.7339 2.381140  201.8221       4.766051  189.4788       9.532103  214.1653       9.532103  137.3795 3.469259  146.0883 3.262446  -8.708755      4.762280 
1 1 1 20 17 13 o 119.1076 2.457961  142.6100       4.135963  150.0902       8.271927  135.1297       8.271927  122.2478 3.383263  115.9675 3.566485  6.280266       4.915921 
1 1 1 20 17 14 o 67.48033 3.580830  46.06105       3.408938  42.39362       6.817877  49.72849       6.817877  64.76292 5.263720  70.19774 4.856194  -5.434814      7.161660 
1 1 1 20 17 15 o 92.35305 2.733895  85.83739       3.570500  84.91650       7.140999  86.75829       7.140999  91.85448 3.887127  92.85162 3.845382  -0.9971466     5.467789 
1 1 1 20 17 16 o 39.25868 6.019866  16.52770       3.247378  16.22073       6.494755  16.83466       6.494755  38.87324 8.583533  39.64412 8.442636  -0.7708855     12.03973 
1 1 1 20 17 17 o 102.1155 2.746754  105.2409       3.958246  113.0928       7.916492  97.38901       7.916492  105.9601 3.735600  98.27090 4.027892  7.689209       5.493508 
1 1 1 20 17 18 o 33.10242 5.564290  11.56777       2.827319  18.25640       5.654637  4.879144       5.654637  42.19875 6.700005  24.00609 8.885675  18.19267       11.12858 
1 1 1 20 17 19 o 65.19392 4.359696  43.60534       4.006714  39.67940       8.013429  47.53127       8.013429  62.18296 6.443428  68.20490 5.874526  -6.021935      8.719393 
1 1 1 20 17 20 o 28.32234 12.60837  -2.488041      14.47587  -2.488041      14.47587  ?              ?         28.32234 12.60837  ?        ?         ?              ?        
1 1 1 20 17 21 o 78.42883 9.063869  65.23836       14.21737  65.23836       14.21737  ?              ?         78.42883 9.063869  ?        ?         ?              ?        
1 1 1 20 17 22 o 28.69713 13.16059  -6.720941      17.25472  -6.720941      17.25472  ?              ?         28.69713 13.16059  ?        ?         ?              ?        
1 1 1 20 17 23 o 54.71843 13.52385  35.99580       14.73437  35.99580       14.73437  ?              ?         54.71843 13.52385  ?        ?         ?              ?        
1 1 1 20 17 24 o 86.20158 10.94547  83.20395       18.87033  83.20395       18.87033  ?              ?         86.20158 10.94547  ?        ?         ?              ?        
1 1 1 20 17 25 o 99.60992 9.196386  108.3428       18.32102  108.3428       18.32102  ?              ?         99.60992 9.196386  ?        ?         ?              ?        
1 1 1 20 17 27 o 40.24408 15.78161  20.93831       18.48259  20.93831       18.48259  ?              ?         40.24408 15.78161  ?        ?         ?              ?        
1 1 1 20 18 0  o 23.15545 12.64234  7.819556       8.207302  7.819556       8.207302  7.819556       8.207302  23.15545 12.64234  23.15545 12.64234  0.000000       0.000000 
1 1 1 20 18 1  o 79.89877 3.060023  64.15590       3.457407  63.29962       6.914814  65.01217       6.914814  79.36292 4.356451  80.43462 4.298406  -1.071701      6.120046 
1 1 1 20 18 2  o 166.5920 1.831667  278.0951       4.313681  269.1930       8.627361  286.9971       8.627361  163.9202 2.631574  169.2638 2.548496  -5.343613      3.663334 
1 1 1 20 18 3  o 104.2863 2.486684  109.1184       3.667436  108.9568       7.334872  109.2799       7.334872  104.2089 3.519313  104.3638 3.514089  -0.1549225     4.973368 
1 1 1 20 18 4  o 85.65440 2.940095  74.02729       3.538188  64.33363       7.076375  83.72095       7.076375  79.99580 4.422966  91.31299 3.874791  -11.31718      5.880190 
1 1 1 20 18 5  o 105.6564 2.672028  112.1072       3.990559  116.1947       7.981117  108.0197       7.981117  107.5908 3.709015  103.7221 3.847355  3.868668       5.344056 
1 1 1 20 18 6  o 54.26656 4.993432  30.03420       3.796685  34.67101       7.593370  25.39740       7.593370  58.53881 6.485758  49.99432 7.594234  8.544491       9.986863 
1 1 1 20 18 7  o 111.2578 2.476054  124.6121       3.877466  138.5225       7.754931  110.7016       7.754931  117.5093 3.299711  105.0064 3.692600  12.50286       4.952109 
1 1 1 20 18 8  o 54.93121 5.038752  30.66429       3.909778  32.34452       7.819556  28.98405       7.819556  56.46061 6.924789  53.40181 7.321434  3.058800       10.07750 
1 1 1 20 18 9  o 60.66678 4.821085  37.43370       4.119807  41.23038       8.239614  33.63702       8.239614  63.79591 6.457792  57.53765 7.160194  6.258263       9.642171 
1 1 1 20 18 10 o 44.80373 6.313898  21.22912       3.909778  26.30214       7.819556  16.15611       7.819556  50.78594 7.698544  38.82152 10.00968  11.96442       12.62780 
1 1 1 20 18 11 o 249.2575 1.544588  622.4140       5.444608  617.7126       10.88922  627.1155       10.88922  248.3144 2.192627  250.2006 2.176097  -1.886169      3.089177 
1 1 1 20 18 12 o 118.4289 2.141499  140.7520       3.586656  140.4289       7.173312  141.0751       7.173312  118.2925 3.032024  118.5653 3.025046  -0.2728424     4.282998 
1 1 1 20 18 13 o 98.06100 2.790081  97.69599       3.812841  78.68024       7.625682  116.7117       7.625682  88.36512 4.314871  107.7569 3.538374  -19.39175      5.580162 
1 1 1 20 18 14 o 109.5974 2.617276  120.8961       4.055182  124.5959       8.110365  117.1964       8.110365  111.2853 3.643951  107.9096 3.757946  3.375763       5.234552 
1 1 1 20 18 15 o 98.42197 3.031653  99.02079       4.135963  121.3970       8.271927  76.64457       8.271927  109.7895 3.767177  87.05448 4.751006  22.73498       6.063307 
1 1 1 20 18 16 o 33.48788 6.817001  11.97168       3.489719  8.562737       6.979438  15.38061       6.979438  29.33487 9.959841  37.64089 9.310617  -8.306019      13.63400 
1 1 1 20 18 17 o 83.21426 2.906827  70.10134       3.408938  63.42887       6.817877  76.77382       6.817877  79.20504 4.303942  87.22347 3.908281  -8.018433      5.813654 
1 1 1 20 18 18 o 100.5872 3.045722  102.3974       4.329836  98.22913       8.659673  106.5657       8.659673  98.51522 4.395094  102.6592 4.217682  -4.143936      6.091444 
1 1 1 20 18 19 o 32.17911 12.74081  8.013429       12.14939  8.013429       12.14939  ?              ?         32.17911 12.74081  ?        ?         ?              ?        
1 1 1 20 18 20 o 42.32601 14.81408  20.29207       15.50986  20.29207       15.50986  ?              ?         42.32601 14.81408  ?        ?         ?              ?        
1 1 1 20 18 21 o 43.83264 15.05836  22.81242       15.96223  22.81242       15.96223  ?              ?         43.83264 15.05836  ?        ?         ?              ?        
1 1 1 20 18 22 o 85.27864 9.074694  78.09862       15.47755  78.09862       15.47755  ?              ?         85.27864 9.074694  ?        ?         ?              ?        
1 1 1 20 18 23 o 32.79568 14.21489  4.620646       17.22241  4.620646       17.22241  ?              ?         32.79568 14.21489  ?        ?         ?              ?        
1 1 1 20 18 24 o 52.01155 13.82903  33.76626       14.63743  33.76626       14.63743  ?              ?         52.01155 13.82903  ?        ?         ?              ?        
1 1 1 20 18 25 o 99.29732 10.42935  111.5418       20.71213  111.5418       20.71213  ?              ?         99.29732 10.42935  ?        ?         ?              ?        
1 1 1 20 19 0  o 15.08271 10.42494  -6.139321      9.984474  -6.139321      9.984474  -6.139321      9.984474  15.08271 10.42494  15.08271 10.42494  0.000000       0.000000 
1 1 1 20 19 1  o 216.1269 1.717968  467.9293       5.250735  462.9048       10.50147  472.9539       10.50147  214.9645 2.442605  217.2893 2.416471  -2.324799      3.435936 
1 1 1 20 19 2  o 129.9796 2.232443  169.4452       4.103651  169.3160       8.207302  169.5745       8.207302  129.9299 3.158358  130.0293 3.155943  -0.9942627E-01 4.464886 
1 1 1 20 19 3  o 77.98413 3.082577  62.20101       3.312002  78.22787       6.624004  46.17415       6.624004  88.25985 3.752558  67.70841 4.891567  20.55144       6.165154 
1 1 1 20 19 4  o 63.61096 4.360533  41.02036       3.909778  44.81704       7.819556  37.22367       7.819556  66.59526 5.870955  60.62666 6.448943  5.968605       8.721066 
1 1 1 20 19 5  o 136.3609 2.206017  186.6515       4.249056  197.1691       8.498112  176.1339       8.498112  140.2174 3.030334  132.5043 3.206730  7.713089       4.412034 
1 1 1 20 19 6  o 151.4387 1.871749  229.9175       4.006714  221.6618       8.013429  238.1733       8.013429  148.7130 2.694261  154.1645 2.598986  -5.451553      3.743497 
1 1 1 20 19 7  o 59.29258 4.381074  35.64037       3.667436  33.28158       7.334872  37.99916       7.334872  57.30346 6.400026  61.28169 5.984555  -3.978226      8.762148 
1 1 1 20 19 8  o 104.2693 2.788247  109.7484       4.087495  96.16115       8.174990  123.3357       8.174990  97.75379 4.181418  110.7848 3.689583  -13.03096      5.576494 
1 1 1 20 19 9  o 25.13302 6.369639  1.664079       3.586656  -8.562737      7.173312  11.89089       7.173312  16.69896 7.931077  33.56708 9.969315  -16.86812      12.73928 
1 1 1 20 19 10 o 26.22673 6.364893  0.2261860      3.893622  14.60512       7.787243  -14.15275      7.787243  36.89056 10.21352  15.56289 7.598119  21.32767       12.72979 
1 1 1 20 19 11 o 48.48808 5.461573  24.50881       3.635124  27.56232       7.270248  21.45531       7.270248  51.97830 6.993542  44.99786 8.390797  6.980442       10.92315 
1 1 1 20 19 12 o 59.60312 3.988030  36.04428       3.360470  37.09442       6.720941  34.99413       6.720941  60.48406 5.555960  58.72217 5.722660  1.761894       7.976059 
1 1 1 20 19 13 o 26.33765 7.142847  5.250735       3.732061  4.491398       7.464121  6.010072       7.464121  25.61185 10.03202  27.06346 10.17053  -1.451611      14.28569 
1 1 1 20 19 14 f 99.75729 2.744413  100.4748       3.861310  92.02518       7.722619  108.9245       7.722619  95.52219 4.042317  103.9924 3.713069  -8.470207      5.488826 
1 1 1 20 19 15 o 60.27122 4.457828  37.23983       3.780529  41.45657       7.561058  33.02308       7.561058  63.76936 5.928441  56.77308 6.659017  6.996281       8.915656 
1 1 1 20 19 16 o 81.81718 3.409628  68.13030       3.925934  75.77214       7.851868  60.48846       7.851868  86.48726 4.539320  77.14712 5.088892  9.340141       6.819256 
1 1 1 20 19 17 o 81.82668 3.356654  68.53422       3.828998  55.44776       7.657995  81.62065       7.657995  73.83024 5.186219  89.82313 4.262819  -15.99289      6.713307 
1 1 1 20 19 18 o 27.34902 6.565439  1.470206       4.119807  -13.44188      8.239614  16.38229       8.239614  16.33754 7.943165  38.36050 10.45591  -22.02295      13.13088 
1 1 1 20 19 19 o 70.22954 10.65118  53.73521       14.96055  53.73521       14.96055  ?              ?         70.22954 10.65118  ?        ?         ?              ?        
1 1 1 20 19 20 o 85.03181 8.189032  76.45070       13.92656  76.45070       13.92656  ?              ?         85.03181 8.189032  ?        ?         ?              ?        
1 1 1 20 19 21 o 50.63657 15.14275  32.08603       16.51154  32.08603       16.51154  ?              ?         50.63657 15.14275  ?        ?         ?              ?        
1 1 1 20 19 22 o 46.54640 15.34913  27.49769       16.57616  27.49769       16.57616  ?              ?         46.54640 15.34913  ?        ?         ?              ?        
1 1 1 20 19 23 o 40.32760 15.14432  19.29039       16.54385  19.29039       16.54385  ?              ?         40.32760 15.14432  ?        ?         ?              ?        
1 1 1 20 19 24 o 80.91497 11.52083  75.96602       18.64415  75.96602       18.64415  ?              ?         80.91497 11.52083  ?        ?         ?              ?        
1 1 1 20 20 0  f 30.70057 14.72355  14.34662       10.33991  14.34662       10.33991  14.34662       10.33991  30.70057 14.72355  30.70057 14.72355  0.000000       0.000000 
1 1 1 20 20 1  o 49.04054 5.778788  26.09211       3.715904  37.06211       7.431809  15.12212       7.431809  60.49423 6.142577  37.58685 9.790112  22.90738       11.55758 
1 1 1 20 20 2  o 153.4322 1.833556  236.1215       3.974402  223.6975       7.948804  248.5456       7.948804  149.3834 2.660537  157.4809 2.523737  -8.097427      3.667111 
1 1 1 20 20 3  o 88.07286 3.273892  78.84181       4.022871  93.57616       8.045741  64.10743       8.045741  96.43774 4.171470  79.70798 5.047011  16.72975       6.547784 
1 1 1 20 20 4  o 40.07634 6.529795  17.07701       3.828998  9.855226       7.657995  24.29879       7.657995  31.41046 10.43275  48.74221 7.855608  -17.33175      13.05959 
1 1 1 20 20 5  o 133.6667 2.009022  179.7528       3.780529  199.3987       7.561058  160.1070       7.561058  141.0155 2.680932  126.3178 2.992870  14.69762       4.018043 
1 1 1 20 20 6  o 72.16065 4.016646  55.54469       3.764373  80.23123       7.528745  30.85816       7.528745  89.26591 4.217033  55.05539 6.837428  34.21051       8.033293 
1 1 1 20 20 7  o 73.34310 3.765881  54.63995       3.877466  47.11121       7.754931  62.16870       7.754931  68.21055 5.684554  78.47565 4.940979  -10.26511      7.531761 
1 1 1 20 20 8  o 32.66868 7.891681  10.29144       4.459085  13.53882       8.918171  7.044063       8.918171  35.86448 11.21190  29.47289 11.10891  6.391590       15.78336 
1 1 1 20 20 9  o 69.14381 4.249526  48.58142       4.152120  46.40034       8.304239  50.76249       8.304239  67.56662 6.145224  70.72102 5.871126  -3.154396      8.499052 
1 1 1 20 20 10 o 89.02023 3.311877  80.06967       4.168275  77.90475       8.336551  82.23458       8.336551  87.80427 4.747236  90.23621 4.619294  -2.431938      6.623755 
1 1 1 20 20 11 o 46.97501 5.490747  23.53945       3.457407  30.27654       6.914814  16.80235       6.914814  54.47989 6.346207  39.47012 8.962079  15.00977       10.98149 
1 1 1 20 20 12 o 90.58692 2.889220  82.80005       3.699748  80.00504       7.399497  85.59505       7.399497  89.04420 4.154957  92.12964 4.015807  -3.085434      5.778440 
1 1 1 20 20 13 o 102.3457 2.651084  105.6933       3.828998  97.80907       7.657995  113.5774       7.657995  98.49395 3.887546  106.1974 3.605546  -7.703476      5.302167 
1 1 1 20 20 14 o 27.57995 7.104511  4.895301       4.055182  -2.875787      8.110365  12.66639       8.110365  20.88486 9.363449  34.27505 10.68748  -13.39020      14.20902 
1 1 1 20 20 15 f 96.27829 3.097308  93.81852       4.216744  92.18674       8.433488  95.45028       8.433488  95.43086 4.418638  97.12571 4.341532  -1.694847      6.194615 
1 1 1 20 20 16 o 124.3534 2.343196  156.2134       4.103651  139.9119       8.207302  172.5149       8.207302  117.7988 3.483609  130.9079 3.134763  -13.10902      4.686392 
1 1 1 20 20 17 o 26.82971 10.35099  5.719262       7.884180  5.719262       7.884180  ?              ?         26.82971 10.35099  ?        ?         ?              ?        
1 1 1 20 20 18 o 123.4368 2.335998  153.9031       4.071339  143.9509       8.142678  163.8552       8.142678  119.4055 3.409673  127.4681 3.194006  -8.062553      4.671996 
1 1 1 20 20 19 o 107.7169 6.494428  120.2661       13.99119  120.2661       13.99119  ?              ?         107.7169 6.494428  ?        ?         ?              ?        
1 1 1 20 20 20 f 85.12738 10.11567  79.42342       17.22241  79.42342       17.22241  ?              ?         85.12738 10.11567  ?        ?         ?              ?        
1 1 1 20 20 21 o 71.16576 10.91970  56.74025       15.54217  56.74025       15.54217  ?              ?         71.16576 10.91970  ?        ?         ?              ?        
1 1 1 20 20 22 o 35.20628 14.09179  12.18170       15.02518  12.18170       15.02518  ?              ?         35.20628 14.09179  ?        ?         ?              ?        
1 1 1 20 20 23 o 52.20256 15.45315  36.70667       17.25472  36.70667       17.25472  ?              ?         52.20256 15.45315  ?        ?         ?              ?        
1 1 1 20 21 0  o 104.0783 4.881692  109.5384       10.11372  109.5384       10.11372  109.5384       10.11372  104.0783 4.881692  104.0783 4.881692  0.000000       0.000000 
1 1 1 20 21 1  o 81.97443 3.192939  67.75871       3.699748  70.18213       7.399497  65.33529       7.399497  83.45258 4.433354  80.49627 4.596174  2.956306       6.385878 
1 1 1 20 21 2  o 65.05833 3.901325  43.10450       3.554343  49.95468       7.108687  36.25430       7.108687  70.32298 5.054313  59.79368 5.944347  10.52930       7.802650 
1 1 1 20 21 3  o 39.88566 6.230424  16.52770       4.103651  31.89215       8.207302  1.163240       8.207302  55.86802 7.345260  23.90330 10.06578  31.96472       12.46085 
1 1 1 20 21 4  o 170.7101 1.907697  292.3448       4.604490  299.6312       9.208981  285.0583       9.208981  172.8442 2.663954  168.5759 2.731405  4.268295       3.815393 
1 1 1 20 21 5  o 112.6227 2.688197  127.6332       4.281368  129.0227       8.562737  126.2438       8.562737  113.2396 3.780806  112.0059 3.822449  1.233688       5.376393 
1 1 1 20 21 6  o 84.89827 3.305265  73.86572       3.877466  55.96475       7.754931  91.76669       7.754931  74.35568 5.214754  95.44086 4.062689  -21.08518      6.610529 
1 1 1 20 21 7  o 123.0009 2.391679  152.3036       4.152120  163.2736       8.304239  141.3336       8.304239  127.4602 3.257580  118.5416 3.502668  8.918625       4.783358 
1 1 1 20 21 8  o 39.22538 5.361498  15.38061       3.796685  -5.654637      7.593370  36.41587       7.593370  18.69927 8.637576  59.75149 6.354126  -41.05222      10.72300 
1 1 1 20 21 9  o 125.1408 2.354058  157.8452       4.152120  172.6765       8.304239  143.0139       8.304239  131.0667 3.167944  119.2150 3.482884  11.85168       4.708115 
1 1 1 20 21 10 o 65.09760 4.641881  44.51007       4.087495  29.95342       8.174990  59.06673       8.174990  53.91697 7.581092  76.27824 5.358665  -22.36127      9.283763 
1 1 1 20 21 11 o 54.17731 6.124774  32.15065       4.345993  44.49392       8.691985  19.80739       8.691985  65.90556 6.594273  42.44905 10.32313  23.45652       12.24955 
1 1 1 20 21 12 o 75.08092 4.001163  57.62883       4.232900  52.05498       8.465800  63.20269       8.465800  71.36903 5.931005  78.79282 5.372190  -7.423798      8.002327 
1 1 1 20 21 13 o 29.58192 7.304457  8.562737       3.780529  9.919850       7.561058  7.205624       7.561058  31.01700 10.36651  28.14683 10.29348  2.870171       14.60891 
1 1 1 20 21 14 o 28.76622 7.363007  7.593370       3.909778  9.984474       7.819556  5.202266       7.819556  31.14584 10.54225  26.38659 10.28185  4.759249       14.72601 
1 1 1 20 21 15 o 125.7398 2.501222  159.6223       4.442930  151.1242       8.885859  168.1204       8.885859  122.3605 3.631015  129.1190 3.440956  -6.758484      5.002444 
1 1 1 20 21 16 o 106.0814 2.811541  113.9652       4.216744  117.0348       8.433488  110.8955       8.433488  107.5282 3.921524  104.6345 4.029974  2.893684       5.623082 
1 1 1 20 21 17 f 18.49035 8.490170  -4.426773      7.205624  -4.426773      7.205624  ?              ?         18.49035 8.490170  ?        ?         ?              ?        
1 1 1 20 21 18 o 60.51467 6.113804  37.83760       7.399497  37.83760       7.399497  ?              ?         60.51467 6.113804  ?        ?         ?              ?        
1 1 1 20 21 19 o 36.46087 14.72333  12.24633       16.60848  12.24633       16.60848  ?              ?         36.46087 14.72333  ?        ?         ?              ?        
1 1 1 20 21 20 o 63.09530 10.03751  43.87999       12.66639  43.87999       12.66639  ?              ?         63.09530 10.03751  ?        ?         ?              ?        
1 1 1 20 21 21 o 75.89522 11.32489  66.27236       17.19010  66.27236       17.19010  ?              ?         75.89522 11.32489  ?        ?         ?              ?        
1 1 1 20 21 22 o 38.67591 15.72899  17.12547       19.12883  17.12547       19.12883  ?              ?         38.67591 15.72899  ?        ?         ?              ?        
1 1 1 20 21 23 o 34.96330 14.34722  12.60176       16.05917  12.60176       16.05917  ?              ?         34.96330 14.34722  ?        ?         ?              ?        
1 1 1 20 22 0  o 47.36455 14.23270  28.56400       11.72933  28.56400       11.72933  28.56400       11.72933  47.36455 14.23270  47.36455 14.23270  0.000000       0.000000 
1 1 1 20 22 1  o 112.5982 2.698828  127.6817       4.297524  127.1162       8.595049  128.2472       8.595049  112.3471 3.825221  112.8493 3.808198  -0.5021896     5.397656 
1 1 1 20 22 2  o 18.11325 5.956131  -6.559380      3.715904  -9.499791      7.431809  -3.618968      7.431809  16.66654 7.966398  19.55996 8.856552  -2.893425      11.91226 
1 1 1 20 22 3  o 109.7036 2.457625  121.0739       3.812841  120.5892       7.625682  121.5586       7.625682  109.4827 3.482598  109.9245 3.468601  -0.4418106     4.915249 
1 1 1 20 22 4  o 24.93122 7.228072  1.599455       4.265213  -3.457407      8.530425  6.656316       8.530425  21.25692 9.563850  28.60552 10.84033  -7.348598      14.45614 
1 1 1 20 22 5  o 46.65136 6.857083  23.62023       4.378305  21.03525       8.756610  26.20521       8.756610  43.89254 10.16659  49.41018 9.204280  -5.517639      13.71417 
1 1 1 20 22 6  o 58.58401 5.387278  35.46265       4.442930  31.66597       8.885859  39.25934       8.885859  55.34364 8.027896  61.82439 7.186371  -6.480751      10.77456 
1 1 1 20 22 7  o 29.99179 7.706920  8.142677       4.265213  6.300881       8.530425  9.984474       8.530425  28.23510 10.79916  31.74849 10.99839  -3.513386      15.41384 
1 1 1 20 22 8  o 109.4245 2.840098  120.8315       4.394461  118.5858       8.788922  123.0772       8.788922  108.3984 4.053992  110.4506 3.978665  -2.052277      5.680196 
1 1 1 20 22 9  o 30.61203 6.642614  8.271927       3.748217  17.51322       7.496434  -0.9693664     7.496434  40.00329 9.498816  21.22078 9.288154  18.78251       13.28523 
1 1 1 20 22 10 o 34.56170 7.197812  12.92489       3.828998  9.693664       7.657995  16.15611       7.657995  30.81431 10.43277  38.30909 9.919237  -7.494772      14.39562 
1 1 1 20 22 11 o 44.84851 6.937238  22.08540       4.281368  23.81410       8.562737  20.35670       8.562737  46.74749 9.488986  42.94954 10.12226  3.797951       13.87448 
1 1 1 20 22 12 o 22.08533 6.914100  -1.809484      4.281368  -2.003357      8.562737  -1.615611      8.562737  21.96607 9.744822  22.20459 9.811092  -0.2385197     13.82820 
1 1 1 20 22 13 o 100.5321 3.201800  102.9467       4.523710  89.89259       9.047421  116.0009       9.047421  94.03953 4.810435  107.0246 4.226795  -12.98505      6.403599 
1 1 1 20 22 14 o 29.48837 10.84381  8.207302       8.401175  8.207302       8.401175  ?              ?         29.48837 10.84381  ?        ?         ?              ?        
1 1 1 20 22 15 o 125.2082 2.639821  158.7337       4.669115  150.1549       9.338230  167.3126       9.338230  121.7824 3.833982  128.6341 3.629765  -6.851685      5.279642 
1 1 1 20 22 16 o 24.46687 10.25927  2.326479       8.465800  2.326479       8.465800  ?              ?         24.46687 10.25927  ?        ?         ?              ?        
1 1 1 20 22 17 o 42.09547 8.977507  19.67814       7.334872  19.67814       7.334872  ?              ?         42.09547 8.977507  ?        ?         ?              ?        
1 1 1 20 22 18 o 92.31240 7.508168  90.05414       13.86194  90.05414       13.86194  ?              ?         92.31240 7.508168  ?        ?         ?              ?        
1 1 1 20 22 19 o 45.97802 15.34912  27.17457       16.57616  27.17457       16.57616  ?              ?         45.97802 15.34912  ?        ?         ?              ?        
1 1 1 20 22 20 o 32.71541 14.32945  5.040706       17.86865  5.040706       17.86865  ?              ?         32.71541 14.32945  ?        ?         ?              ?        
1 1 1 20 22 21 o 82.77065 10.24754  78.09862       16.96391  78.09862       16.96391  ?              ?         82.77065 10.24754  ?        ?         ?              ?        
1 1 1 20 22 22 o 43.52250 15.50653  26.78683       17.06085  26.78683       17.06085  ?              ?         43.52250 15.50653  ?        ?         ?              ?        
1 1 1 20 23 0  o 28.74091 15.44118  12.89257       12.08477  12.89257       12.08477  12.89257       12.08477  28.74091 15.44118  28.74091 15.44118  0.000000       0.000000 
1 1 1 20 23 1  o 106.7659 2.597239  115.0638       3.909778  125.2745       7.819556  104.8531       7.819556  111.5477 3.505029  101.9841 3.833715  9.563599       5.194478 
1 1 1 20 23 2  o 109.0927 3.089670  120.2984       4.766051  117.9396       9.532103  122.6572       9.532103  108.0116 4.412537  110.1738 4.325940  -2.162201      6.179339 
1 1 1 20 23 3  f 44.82648 6.798140  21.98846       4.313681  13.70038       8.627361  30.27654       8.627361  35.61144 11.00654  54.04153 7.982159  -18.43008      13.59628 
1 1 1 20 23 4  o 85.78778 3.648319  74.93202       4.410617  67.79103       8.821234  82.07302       8.821234  81.62576 5.403462  89.94979 4.903421  -8.324028      7.296638 
1 1 1 20 23 5  f 52.61688 5.893542  29.37180       4.249056  33.41083       8.498112  25.33278       8.498112  56.82276 7.477736  48.41101 9.111465  8.411747       11.78708 
1 1 1 20 23 6  o 21.63349 6.841489  -2.795007      4.297524  -1.389425      8.595049  -4.200588      8.595049  22.44178 9.883058  20.82521 9.463037  1.616568       13.68298 
1 1 1 20 23 7  f 64.13676 5.025271  42.53903       4.539866  38.28997       9.079732  46.78808       9.079732  60.82427 7.463906  67.44926 6.730787  -6.624996      10.05054 
1 1 1 20 23 8  o 29.31100 11.66908  5.977760       10.24297  5.977760       10.24297  ?              ?         29.31100 11.66908  ?        ?         ?              ?        
1 1 1 20 23 9  o 54.65249 5.141350  31.14898       3.925934  25.78515       7.851868  36.51280       7.851868  49.74528 7.892074  59.55970 6.591594  -9.814426      10.28270 
1 1 1 20 23 10 o 42.28681 9.937844  19.80739       8.271927  19.80739       8.271927  ?              ?         42.28681 9.937844  ?        ?         ?              ?        
1 1 1 20 23 11 o 23.91729 10.28623  0.5816199      8.885859  0.5816199      8.885859  ?              ?         23.91729 10.28623  ?        ?         ?              ?        
1 1 1 20 23 12 o 39.38179 11.40580  17.64247       9.499791  17.64247       9.499791  ?              ?         39.38179 11.40580  ?        ?         ?              ?        
1 1 1 20 23 13 o 30.65387 11.16391  9.241293       8.885859  9.241293       8.885859  ?              ?         30.65387 11.16391  ?        ?         ?              ?        
1 1 1 20 23 14 o 24.07886 10.22775  1.583298       8.595049  1.583298       8.595049  ?              ?         24.07886 10.22775  ?        ?         ?              ?        
1 1 1 20 23 15 o 76.90195 4.078209  61.03777       4.426773  56.80487       8.853546  65.27068       8.853546  74.14980 5.970040  79.65409 5.557497  -5.504288      8.156418 
1 1 1 20 23 16 o 36.29733 11.08701  15.12212       8.788922  15.12212       8.788922  ?              ?         36.29733 11.08701  ?        ?         ?              ?        
1 1 1 20 23 17 o 45.92786 9.693594  23.81410       8.627361  23.81410       8.627361  ?              ?         45.92786 9.693594  ?        ?         ?              ?        
1 1 1 20 23 18 o 101.3033 6.060335  107.0504       12.27864  107.0504       12.27864  ?              ?         101.3033 6.060335  ?        ?         ?              ?        
1 1 1 20 23 19 o 67.27154 10.97543  52.02267       14.76668  52.02267       14.76668  ?              ?         67.27154 10.97543  ?        ?         ?              ?        
1 1 1 20 23 20 o 48.92864 15.70191  33.44314       17.38397  33.44314       17.38397  ?              ?         48.92864 15.70191  ?        ?         ?              ?        
1 1 1 20 24 0  o 18.82747 12.54166  -1.583298      12.21402  -1.583298      12.21402  -1.583298      12.21402  18.82747 12.54166  18.82747 12.54166  0.000000       0.000000 
1 1 1 20 24 1  o 39.42371 7.398005  17.04469       4.491398  8.691985       8.982796  25.39740       8.982796  30.59587 11.21661  48.25155 9.649334  -17.65567      14.79601 
1 1 1 20 24 2  o 23.03378 7.101834  -1.437894      4.459085  2.423416       8.918171  -5.299203      8.918171  25.36131 10.57568  20.70625 9.481513  4.655060       14.20367 
1 1 1 20 24 3  o 25.29803 10.54253  2.455728       8.853546  2.455728       8.853546  ?              ?         25.29803 10.54253  ?        ?         ?              ?        
1 1 1 20 24 4  o 64.43272 5.003947  43.28221       4.491398  51.60260       8.982796  34.96181       8.982796  70.88937 6.335784  57.97606 7.746986  12.91331       10.00789 
1 1 1 20 24 5  o 22.30688 10.15307  -4.814519      9.984474  -4.814519      9.984474  ?              ?         22.30688 10.15307  ?        ?         ?              ?        
1 1 1 20 24 6  o 99.48534 3.477154  101.0241       4.862988  88.53547       9.725976  113.5128       9.725976  93.20869 5.217312  105.7620 4.598050  -12.55328      6.954309 
1 1 1 20 24 7  o 60.25190 5.927112  39.59862       4.669115  52.89509       9.338230  26.30214       9.338230  71.64714 6.516819  48.85666 9.902205  22.79048       11.85422 
1 1 1 20 24 8  o 91.82713 3.763341  86.20898       4.879144  80.61897       9.758288  91.79900       9.758288  88.78336 5.495562  94.87090 5.142931  -6.087540      7.526681 
1 1 1 20 24 9  o 43.32074 9.971368  20.97063       8.465800  20.97063       8.465800  ?              ?         43.32074 9.971368  ?        ?         ?              ?        
1 1 1 20 24 10 o 22.26179 9.840701  -1.357113      8.627361  -1.357113      8.627361  ?              ?         22.26179 9.840701  ?        ?         ?              ?        
1 1 1 20 24 11 o 59.67992 4.881310  37.07826       4.119807  36.93286       8.239614  37.22367       8.239614  59.55809 6.917292  59.80174 6.889110  -0.2436447     9.762621 
1 1 1 20 24 12 o 26.87153 10.83749  4.846832       8.982796  4.846832       8.982796  ?              ?         26.87153 10.83749  ?        ?         ?              ?        
1 1 1 20 24 13 o 86.54054 4.027698  77.21003       4.927613  74.89972       9.855226  79.52036       9.855226  85.20573 5.783194  87.87537 5.607502  -2.669640      8.055396 
1 1 1 20 24 14 o 63.29042 7.938879  42.58750       10.04910  42.58750       10.04910  ?              ?         63.29042 7.938879  ?        ?         ?              ?        
1 1 1 20 24 15 o 43.76040 10.70605  22.13387       9.305918  22.13387       9.305918  ?              ?         43.76040 10.70605  ?        ?         ?              ?        
1 1 1 20 24 16 o 34.44182 11.27886  13.66807       8.950483  13.66807       8.950483  ?              ?         34.44182 11.27886  ?        ?         ?              ?        
1 1 1 20 24 17 o 66.11633 6.695431  46.07722       8.853546  46.07722       8.853546  ?              ?         66.11633 6.695431  ?        ?         ?              ?        
1 1 1 20 24 18 o 31.31488 12.13311  10.04910       10.85690  10.04910       10.85690  ?              ?         31.31488 12.13311  ?        ?         ?              ?        
1 1 1 20 24 20 o 43.77352 15.32890  27.95007       16.60848  27.95007       16.60848  ?              ?         43.77352 15.32890  ?        ?         ?              ?        
1 1 1 20 25 0  o 26.86757 14.71538  11.37390       11.14771  11.37390       11.14771  11.37390       11.14771  26.86757 14.71538  26.86757 14.71538  0.000000       0.000000 
1 1 1 20 25 1  o 38.35216 11.29551  16.54385       9.241293  16.54385       9.241293  ?              ?         38.35216 11.29551  ?        ?         ?              ?        
1 1 1 20 25 2  o 45.64527 10.29686  23.29711       9.176668  23.29711       9.176668  ?              ?         45.64527 10.29686  ?        ?         ?              ?        
1 1 1 20 25 3  o 54.39123 9.000166  31.47210       9.790600  31.47210       9.790600  ?              ?         54.39123 9.000166  ?        ?         ?              ?        
1 1 1 20 25 4  o 110.4760 3.135450  124.0466       4.895300  129.3135       9.790600  118.7797       9.790600  112.8597 4.337510  108.0922 4.528819  4.767464       6.270900 
1 1 1 20 25 5  o 31.66795 11.85112  9.532103       10.11372  9.532103       10.11372  ?              ?         31.66795 11.85112  ?        ?         ?              ?        
1 1 1 20 25 6  o 30.13317 11.68835  7.754931       10.08141  7.754931       10.08141  ?              ?         30.13317 11.68835  ?        ?         ?              ?        
1 1 1 20 25 7  o 56.22082 8.592325  33.60470       9.661352  33.60470       9.661352  ?              ?         56.22082 8.592325  ?        ?         ?              ?        
1 1 1 20 25 8  o 80.02200 4.347035  67.22556       4.782208  49.66387       9.564416  84.78725       9.564416  69.04897 6.925820  90.99504 5.255460  -21.94607      8.694070 
1 1 1 20 25 9  o 71.11772 4.989556  54.23606       4.782208  36.15736       9.564416  72.31473       9.564416  58.40733 8.187684  83.82812 5.704778  -25.42079      9.979112 
1 1 1 20 25 10 o 76.85735 4.848602  62.33026       5.169954  48.98532       10.33991  75.67521       10.33991  68.17571 7.583279  85.53898 6.043975  -17.36327      9.697204 
1 1 1 20 25 11 o 32.32462 11.07339  11.34159       8.627361  11.34159       8.627361  ?              ?         32.32462 11.07339  ?        ?         ?              ?        
1 1 1 20 25 12 o 56.89984 7.637970  34.28326       8.691985  34.28326       8.691985  ?              ?         56.89984 7.637970  ?        ?         ?              ?        
1 1 1 20 25 13 o 37.61733 11.55770  16.51154       9.532103  16.51154       9.532103  ?              ?         37.61733 11.55770  ?        ?         ?              ?        
1 1 1 20 25 14 o 30.02230 11.06784  9.273605       8.756610  9.273605       8.756610  ?              ?         30.02230 11.06784  ?        ?         ?              ?        
1 1 1 20 25 15 o 46.66087 11.14717  25.84977       10.27528  25.84977       10.27528  ?              ?         46.66087 11.14717  ?        ?         ?              ?        
1 1 1 20 25 16 o 61.27799 8.173234  40.90726       10.01679  40.90726       10.01679  ?              ?         61.27799 8.173234  ?        ?         ?              ?        
1 1 1 20 25 17 o 33.09665 12.84618  11.95552       12.18170  11.95552       12.18170  ?              ?         33.09665 12.84618  ?        ?         ?              ?        
1 1 1 20 25 18 o 41.84177 12.26559  22.71549       10.92153  22.71549       10.92153  ?              ?         41.84177 12.26559  ?        ?         ?              ?        
1 1 1 20 26 0  o 24.51998 14.97914  7.593370       13.63575  7.593370       13.63575  7.593370       13.63575  24.51998 14.97914  24.51998 14.97914  0.000000       0.000000 
1 1 1 20 26 1  o 40.30276 12.17030  18.80571       10.63072  18.80571       10.63072  ?              ?         40.30276 12.17030  ?        ?         ?              ?        
1 1 1 20 26 2  o 37.80726 11.30934  16.28536       9.208981  16.28536       9.208981  ?              ?         37.80726 11.30934  ?        ?         ?              ?        
1 1 1 20 26 3  o 26.27768 11.20076  2.067982       10.37222  2.067982       10.37222  ?              ?         26.27768 11.20076  ?        ?         ?              ?        
1 1 1 20 26 4  o 49.82663 10.20878  27.91775       9.822913  27.91775       9.822913  ?              ?         49.82663 10.20878  ?        ?         ?              ?        
1 1 1 20 26 5  o 61.48603 9.144070  40.71339       11.24465  40.71339       11.24465  ?              ?         61.48603 9.144070  ?        ?         ?              ?        
1 1 1 20 26 6  o 74.39980 5.052082  58.03273       5.315359  58.71129       10.63072  57.35418       10.63072  74.85582 7.100797  73.94377 7.188380  0.9120483      10.10416 
1 1 1 20 26 7  o 104.7832 3.549758  113.0443       5.218422  97.03357       10.43684  129.0550       10.43684  97.14330 5.371881  112.4231 4.641770  -15.27982      7.099517 
1 1 1 20 26 8  o 36.56948 12.21705  15.31599       10.50147  15.31599       10.50147  ?              ?         36.56948 12.21705  ?        ?         ?              ?        
1 1 1 20 26 9  o 34.38250 12.12358  12.98951       10.40453  12.98951       10.40453  ?              ?         34.38250 12.12358  ?        ?         ?              ?        
1 1 1 20 26 10 o 23.51744 10.32057  -0.2261855     9.305918  -0.2261855     9.305918  ?              ?         23.51744 10.32057  ?        ?         ?              ?        
1 1 1 20 26 11 o 81.52520 4.231993  69.19661       4.879144  68.72808       9.758288  69.66513       9.758288  81.23785 6.006000  81.81255 5.963809  -0.5747070     8.463985 
1 1 1 20 26 12 o 33.36596 11.98528  12.37558       10.21066  12.37558       10.21066  ?              ?         33.36596 11.98528  ?        ?         ?              ?        
1 1 1 20 26 13 f 48.00311 10.67918  27.10995       9.984474  27.10995       9.984474  ?              ?         48.00311 10.67918  ?        ?         ?              ?        
1 1 1 20 26 14 o 47.85738 12.05069  28.27319       11.53546  28.27319       11.53546  ?              ?         47.85738 12.05069  ?        ?         ?              ?        
1 1 1 20 26 15 o 48.48943 11.60021  28.91943       11.11540  28.91943       11.11540  ?              ?         48.48943 11.60021  ?        ?         ?              ?        
1 1 1 20 26 16 o 30.89599 11.77562  10.72766       10.11372  10.72766       10.11372  ?              ?         30.89599 11.77562  ?        ?         ?              ?        
1 1 1 20 27 0  o 100.1089 8.325901  105.6933       16.44692  105.6933       16.44692  105.6933       16.44692  100.1089 8.325901  100.1089 8.325901  0.000000       0.000000 
1 1 1 20 27 1  o 75.97491 4.759555  60.52077       5.089174  53.96140       10.17835  67.08015       10.17835  71.65810 7.102022  80.29172 6.338355  -8.633621      9.519111 
1 1 1 20 27 2  o 33.41477 12.32336  11.66471       10.85690  11.66471       10.85690  ?              ?         33.41477 12.32336  ?        ?         ?              ?        
1 1 1 20 27 3  o 46.13456 12.05446  25.26815       11.24465  25.26815       11.24465  ?              ?         46.13456 12.05446  ?        ?         ?              ?        
1 1 1 20 27 4  o 95.59794 4.386395  94.96561       5.929292  93.09149       11.85858  96.83971       11.85858  94.61774 6.266575  96.57814 6.139372  -1.960403      8.772791 
1 1 1 20 27 5  f 56.98133 9.073067  35.22031       10.33991  35.22031       10.33991  ?              ?         56.98133 9.073067  ?        ?         ?              ?        
1 1 1 20 27 6  o 93.17636 4.126049  90.07029       5.428452  95.67647       10.85690  84.46413       10.85690  96.18473 5.643777  90.16800 6.020375  6.016731       8.252098 
1 1 1 20 27 7  o 25.71440 11.32238  0.2908099      11.27696  0.2908099      11.27696  ?              ?         25.71440 11.32238  ?        ?         ?              ?        
1 1 1 20 27 8  o 85.81792 4.522144  77.30697       5.476921  71.83006       10.95384  82.78390       10.95384  82.62690 6.628496  89.00893 6.153225  -6.382034      9.044288 
1 1 1 20 27 9  o 38.23454 12.32079  17.61016       10.69534  17.61016       10.69534  ?              ?         38.23454 12.32079  ?        ?         ?              ?        
1 1 1 20 27 10 o 27.04967 11.75262  2.294167       11.82627  2.294167       11.82627  ?              ?         27.04967 11.75262  ?        ?         ?              ?        
1 1 1 20 27 11 o 34.06520 12.41266  13.37726       10.98615  13.37726       10.98615  ?              ?         34.06520 12.41266  ?        ?         ?              ?        
1 1 1 20 27 12 o 23.27949 10.40626  -1.130928      9.952163  -1.130928      9.952163  ?              ?         23.27949 10.40626  ?        ?         ?              ?        
1 1 1 20 27 13 o 79.95309 6.163129  67.79103       9.855226  67.79103       9.855226  ?              ?         79.95309 6.163129  ?        ?         ?              ?        
1 1 1 20 27 14 o 32.45128 11.91842  12.44020       10.14603  12.44020       10.14603  ?              ?         32.45128 11.91842  ?        ?         ?              ?        
1 1 1 20 28 0  f 47.70950 18.24791  34.92950       16.34998  34.92950       16.34998  34.92950       16.34998  47.70950 18.24791  47.70950 18.24791  0.000000       0.000000 
1 1 1 20 28 1  o 46.18614 12.39965  26.14058       11.69702  26.14058       11.69702  ?              ?         46.18614 12.39965  ?        ?         ?              ?        
1 1 1 20 28 2  o 91.70061 4.051188  87.87307       5.202266  74.25347       10.40453  101.4927       10.40453  84.27449 6.173003  99.12674 5.248096  -14.85225      8.102375 
1 1 1 20 28 3  o 103.5611 4.313851  112.3657       6.284725  99.65086       12.56945  125.0806       12.56945  97.42226 6.451016  109.6999 5.729017  -12.27763      8.627702 
1 1 1 20 28 4  o 57.18013 10.26159  37.61142       11.30927  37.61142       11.30927  ?              ?         57.18013 10.26159  ?        ?         ?              ?        
1 1 1 20 28 5  f 44.66344 12.07999  24.46035       11.05078  24.46035       11.05078  ?              ?         44.66344 12.07999  ?        ?         ?              ?        
1 1 1 20 28 6  o 67.34296 8.180859  49.34075       11.01847  49.34075       11.01847  ?              ?         67.34296 8.180859  ?        ?         ?              ?        
1 1 1 20 28 7  o 33.46866 12.38597  12.66639       10.98615  12.66639       10.98615  ?              ?         33.46866 12.38597  ?        ?         ?              ?        
1 1 1 20 28 8  o 37.85192 12.10602  17.57784       10.33991  17.57784       10.33991  ?              ?         37.85192 12.10602  ?        ?         ?              ?        
1 1 1 20 28 9  o 26.40398 11.57914  1.874108       11.69702  1.874108       11.69702  ?              ?         26.40398 11.57914  ?        ?         ?              ?        
1 1 1 20 28 10 o 22.98033 10.71139  -5.557701      12.02014  -5.557701      12.02014  ?              ?         22.98033 10.71139  ?        ?         ?              ?        
1 1 1 20 28 11 o 27.90686 11.94698  4.976081       11.89089  4.976081       11.89089  ?              ?         27.90686 11.94698  ?        ?         ?              ?        
1 1 1 20 29 0  o 45.96897 19.71193  36.02812       18.41796  36.02812       18.41796  36.02812       18.41796  45.96897 19.71193  45.96897 19.71193  0.000000       0.000000 
1 1 1 20 29 1  o 47.60273 11.81699  27.98238       11.21234  27.98238       11.21234  ?              ?         47.60273 11.81699  ?        ?         ?              ?        
1 1 1 20 29 2  o 84.83758 6.570033  76.41839       11.14771  76.41839       11.14771  ?              ?         84.83758 6.570033  ?        ?         ?              ?        
1 1 1 20 29 3  o 68.41911 7.674369  50.89174       10.50147  50.89174       10.50147  ?              ?         68.41911 7.674369  ?        ?         ?              ?        
1 1 1 20 29 4  o 32.52542 12.48628  12.02014       11.43852  12.02014       11.43852  ?              ?         32.52542 12.48628  ?        ?         ?              ?        
1 1 1 20 29 5  o 41.43184 12.71124  22.58624       11.53546  22.58624       11.53546  ?              ?         41.43184 12.71124  ?        ?         ?              ?        
1 1 1 20 29 6  o 53.28630 11.88758  35.83424       12.34327  35.83424       12.34327  ?              ?         53.28630 11.88758  ?        ?         ?              ?        
1 1 1 20 29 7  o 80.75677 6.761989  69.98826       10.92153  69.98826       10.92153  ?              ?         80.75677 6.761989  ?        ?         ?              ?        
1 1 1 20 29 8  o 36.66380 12.82965  16.96391       11.63240  16.96391       11.63240  ?              ?         36.66380 12.82965  ?        ?         ?              ?        
1 1 1 21 0  1  o 137.4780 3.282902  189.4465       9.015107  189.4465       9.015107  189.4465       9.015107  137.4780 3.282902  137.4780 3.282902  0.000000       0.000000 
1 1 1 21 0  2  o 214.3072 3.198028  459.8674       13.70038  459.8674       13.70038  459.8674       13.70038  214.3072 3.198028  214.3072 3.198028  0.000000       0.000000 
1 1 1 21 0  3  o 42.99561 10.22531  21.42300       7.625682  21.42300       7.625682  21.42300       7.625682  42.99561 10.22531  42.99561 10.22531  0.000000       0.000000 
1 1 1 21 0  4  o 153.4375 2.908457  235.8145       8.918171  235.8145       8.918171  235.8145       8.918171  153.4375 2.908457  153.4375 2.908457  0.000000       0.000000 
1 1 1 21 0  5  o 41.85882 9.922029  20.29207       7.205624  20.29207       7.205624  20.29207       7.205624  41.85882 9.922029  41.85882 9.922029  0.000000       0.000000 
1 1 1 21 0  6  o 25.07631 12.64120  9.402855       7.754931  9.402855       7.754931  9.402855       7.754931  25.07631 12.64120  25.07631 12.64120  0.000000       0.000000 
1 1 1 21 0  7  o 53.42027 7.694380  29.69492       7.948804  29.69492       7.948804  29.69492       7.948804  53.42027 7.694380  53.42027 7.694380  0.000000       0.000000 
1 1 1 21 0  8  o 90.67789 4.260581  82.88083       7.690307  82.88083       7.690307  82.88083       7.690307  90.67789 4.260581  90.67789 4.260581  0.000000       0.000000 
1 1 1 21 0  9  o 44.19678 9.202579  21.97231       7.173312  21.97231       7.173312  21.97231       7.173312  44.19678 9.202579  44.19678 9.202579  0.000000       0.000000 
1 1 1 21 0  10 o 155.9794 3.297076  243.8280       10.27528  243.8280       10.27528  243.8280       10.27528  155.9794 3.297076  155.9794 3.297076  0.000000       0.000000 
1 1 1 21 0  11 o 24.11713 12.96850  8.498112       8.530425  8.498112       8.530425  8.498112       8.530425  24.11713 12.96850  24.11713 12.96850  0.000000       0.000000 
1 1 1 21 0  12 o 48.68568 9.518913  26.30214       8.271927  26.30214       8.271927  26.30214       8.271927  48.68568 9.518913  48.68568 9.518913  0.000000       0.000000 
1 1 1 21 0  13 f 59.62591 7.672573  36.25430       9.176668  36.25430       9.176668  36.25430       9.176668  59.62591 7.672573  59.62591 7.672573  0.000000       0.000000 
1 1 1 21 0  14 o 93.41261 5.805647  88.53547       10.75997  88.53547       10.75997  88.53547       10.75997  93.41261 5.805647  93.41261 5.805647  0.000000       0.000000 
1 1 1 21 0  15 o 20.42899 12.38868  4.329836       9.176668  4.329836       9.176668  4.329836       9.176668  20.42899 12.38868  20.42899 12.38868  0.000000       0.000000 
1 1 1 21 0  16 f 16.08409 10.69538  -1.583298      8.788922  -1.583298      8.788922  -1.583298      8.788922  16.08409 10.69538  16.08409 10.69538  0.000000       0.000000 
1 1 1 21 0  17 o 280.2271 4.101140  787.1255       22.97398  787.1255       22.97398  787.1255       22.97398  280.2271 4.101140  280.2271 4.101140  0.000000       0.000000 
1 1 1 21 0  18 f 91.47404 6.531176  85.33656       11.82627  85.33656       11.82627  85.33656       11.82627  91.47404 6.531176  91.47404 6.531176  0.000000       0.000000 
1 1 1 21 0  19 o 100.8937 6.328387  103.4960       12.66639  103.4960       12.66639  103.4960       12.66639  100.8937 6.328387  100.8937 6.328387  0.000000       0.000000 
1 1 1 21 0  20 o 87.27041 6.342865  77.77550       10.95384  77.77550       10.95384  77.77550       10.95384  87.27041 6.342865  87.27041 6.342865  0.000000       0.000000 
1 1 1 21 0  21 o 65.81847 8.651795  44.62317       11.34159  44.62317       11.34159  44.62317       11.34159  65.81847 8.651795  65.81847 8.651795  0.000000       0.000000 
1 1 1 21 0  22 o 24.80890 14.68051  7.787243       12.31095  7.787243       12.31095  7.787243       12.31095  24.80890 14.68051  24.80890 14.68051  0.000000       0.000000 
1 1 1 21 0  23 o 147.3151 4.560945  218.5275       13.40957  218.5275       13.40957  218.5275       13.40957  147.3151 4.560945  147.3151 4.560945  0.000000       0.000000 
1 1 1 21 0  24 o 152.9918 4.942907  236.1377       15.08980  236.1377       15.08980  236.1377       15.08980  152.9918 4.942907  152.9918 4.942907  0.000000       0.000000 
1 1 1 21 0  25 o 52.63791 15.96461  35.76962       14.63743  35.76962       14.63743  35.76962       14.63743  52.63791 15.96461  52.63791 15.96461  0.000000       0.000000 
1 1 1 21 0  26 o 20.97138 13.92722  -1.098615      14.83131  -1.098615      14.83131  -1.098615      14.83131  20.97138 13.92722  20.97138 13.92722  0.000000       0.000000 
1 1 1 21 0  27 o 31.69209 17.51827  16.18842       15.96223  16.18842       15.96223  16.18842       15.96223  31.69209 17.51827  31.69209 17.51827  0.000000       0.000000 
1 1 1 21 0  28 o 72.17425 12.09331  58.25892       16.15611  58.25892       16.15611  58.25892       16.15611  72.17425 12.09331  72.17425 12.09331  0.000000       0.000000 
1 1 1 21 0  29 o 154.8018 6.400462  245.1205       19.74276  245.1205       19.74276  245.1205       19.74276  154.8018 6.400462  154.8018 6.400462  0.000000       0.000000 
1 1 1 21 0  30 o 108.6435 9.987780  126.6962       21.35837  126.6962       21.35837  126.6962       21.35837  108.6435 9.987780  108.6435 9.987780  0.000000       0.000000 
1 1 1 21 0  31 o 23.98015 15.97660  1.098615       19.83970  1.098615       19.83970  1.098615       19.83970  23.98015 15.97660  23.98015 15.97660  0.000000       0.000000 
1 1 1 21 1  0  o 23.38331 11.17013  8.110365       5.945447  8.110365       5.945447  8.110365       5.945447  23.38331 11.17013  23.38331 11.17013  0.000000       0.000000 
1 1 1 21 1  1  o 281.5703 1.838665  793.6687       7.318716  819.2438       14.63743  768.0936       14.63743  286.1118 2.557992  277.0288 2.641861  9.083038       3.677329 
1 1 1 21 1  2  o 184.6589 1.584237  341.2655       4.135963  350.8460       8.271927  331.6849       8.271927  187.2530 2.208757  182.0647 2.271699  5.188278       3.168473 
1 1 1 21 1  3  o 199.9235 1.555535  400.1544       4.394461  418.7663       8.788922  381.5426       8.788922  204.5783 2.148059  195.2688 2.250468  9.309464       3.111071 
1 1 1 21 1  4  o 171.3438 1.587620  293.8796       3.845154  283.1842       7.690307  304.5749       7.690307  168.2228 2.285751  174.4648 2.203971  -6.242035      3.175239 
1 1 1 21 1  5  o 230.3019 1.681618  530.8090       5.476921  528.3693       10.95384  533.2485       10.95384  229.7723 2.383630  230.8316 2.372691  -1.059296      3.363236 
1 1 1 21 1  6  o 313.5525 2.018811  984.4241       8.950483  1005.427       17.90097  963.4210       17.90097  316.9016 2.824373  310.2033 2.885361  6.698364       4.037621 
1 1 1 21 1  7  o 216.8452 1.622761  470.6112       4.976081  477.1868       9.952163  464.0357       9.952163  218.3614 2.278828  215.3290 2.310920  3.032364       3.245521 
1 1 1 21 1  8  o 235.1914 1.691867  553.9606       5.622325  580.9090       11.24465  527.0122       11.24465  240.9204 2.333685  229.4624 2.450217  11.45808       3.383733 
1 1 1 21 1  9  o 115.8358 1.732510  134.6450       2.827319  148.1838       5.654637  121.1062       5.654637  121.6798 2.323574  109.9918 2.570481  11.68793       3.465020 
1 1 1 21 1  10 o 163.1454 1.636587  266.9312       3.764373  291.0361       7.528745  242.8263       7.528745  170.5329 2.207417  155.7578 2.416811  14.77510       3.273174 
1 1 1 21 1  11 o 257.7747 1.853902  665.4861       6.753253  695.3589       13.50651  635.6136       13.50651  263.5691 2.562233  251.9804 2.680070  11.58864       3.707804 
1 1 1 21 1  12 o 186.5065 1.702857  348.1479       4.491398  350.1998       8.982796  346.0961       8.982796  187.0566 2.401090  185.9564 2.415296  1.100143       3.405714 
1 1 1 21 1  13 o 106.6159 2.190399  114.0136       3.295846  105.5963       6.591691  122.4310       6.591691  102.6684 3.210186  110.5634 2.980956  -7.894997      4.380799 
1 1 1 21 1  14 o 164.4783 1.911154  271.0025       4.442930  260.4041       8.885859  281.6010       8.885859  161.2565 2.755194  167.7002 2.649329  -6.443649      3.822308 
1 1 1 21 1  15 o 56.17070 4.941914  32.36068       3.828998  24.23416       7.657995  40.48721       7.657995  48.93692 7.824353  63.40447 6.039003  -14.46755      9.883828 
1 1 1 21 1  16 o 48.40107 5.352457  24.50881       3.473563  31.05204       6.947125  17.96559       6.947125  55.49958 6.258719  41.30255 8.684676  14.19703       10.70491 
1 1 1 21 1  17 o 73.31269 3.719563  54.15527       3.845154  49.40537       7.690307  58.90517       7.690307  70.07321 5.487337  76.55217 5.022919  -6.478958      7.439125 
1 1 1 21 1  18 o 229.4949 1.866726  527.4969       6.058540  528.4662       12.11708  526.5275       12.11708  229.7061 2.637518  229.2837 2.642377  0.4224091      3.733451 
1 1 1 21 1  19 o 77.57600 4.925235  61.08624       5.379983  67.56484       10.75997  54.60764       10.75997  81.75164 6.580888  73.40035 7.329643  8.351288       9.850470 
1 1 1 21 1  20 o 48.23524 6.813729  25.20353       4.556022  13.63575       9.112044  36.77130       9.112044  36.30575 11.32977  60.16473 7.572580  -23.85898      13.62746 
1 1 1 21 1  21 o 32.04790 6.369493  9.919849       3.457407  18.19178       6.914814  1.647923       6.914814  41.43690 8.628450  22.65889 9.371852  18.77800       12.73899 
1 1 1 21 1  22 o 45.55515 6.170151  21.84306       3.877466  18.06253       7.754931  25.62359       7.754931  41.03174 9.608985  50.07855 7.742768  -9.046806      12.34030 
1 1 1 21 1  23 o 60.11214 5.062948  37.15904       4.249056  43.84768       8.498112  30.47042       8.498112  65.67560 6.469764  54.54869 7.789475  11.12691       10.12590 
1 1 1 21 1  24 f 75.79987 4.143168  58.77592       4.394461  49.11457       8.788922  68.43727       8.788922  69.42693 6.329620  82.17281 5.347829  -12.74587      8.286337 
1 1 1 21 1  25 o 105.6786 3.124295  112.8342       4.669115  114.0621       9.338230  111.6064       9.338230  106.2596 4.394065  105.0977 4.442643  1.161888       6.248591 
1 1 1 21 1  26 o 55.58265 9.185115  32.53840       10.21066  32.53840       10.21066  ?              ?         55.58265 9.185115  ?        ?         ?              ?        
1 1 1 21 1  27 o 86.95265 4.454165  77.66241       5.476921  78.64792       10.95384  76.67688       10.95384  87.51936 6.257954  86.38596 6.340059  1.133400       8.908329 
1 1 1 21 1  28 o 76.32378 5.385082  62.07176       5.622325  79.39111       11.24465  44.75242       11.24465  87.66975 6.413073  64.97781 8.652684  22.69194       10.77016 
1 1 1 21 1  29 o 32.09762 12.76532  8.498112       12.24633  8.498112       12.24633  ?              ?         32.09762 12.76532  ?        ?         ?              ?        
1 1 1 21 1  30 o 105.6733 7.277438  117.5841       15.38061  117.5841       15.38061  ?              ?         105.6733 7.277438  ?        ?         ?              ?        
1 1 1 21 1  31 o 22.68823 10.99615  -19.67814      15.57449  -19.67814      15.57449  ?              ?         22.68823 10.99615  ?        ?         ?              ?        
1 1 1 21 1  32 o 34.74358 14.85714  10.21066       18.35334  10.21066       18.35334  ?              ?         34.74358 14.85714  ?        ?         ?              ?        
1 1 1 21 2  0  o 262.5235 3.607862  690.1243       18.93496  690.1243       18.93496  690.1243       18.93496  262.5235 3.607862  262.5235 3.607862  0.000000       0.000000 
1 1 1 21 2  1  o 224.9602 1.589552  506.3970       5.056861  511.1792       10.11372  501.6148       10.11372  226.0231 2.237320  223.8973 2.258563  2.125809       3.179104 
1 1 1 21 2  2  o 352.6693 2.141228  1245.200       10.67919  1253.520       21.35837  1236.879       21.35837  353.8489 3.018008  351.4897 3.038265  2.359253       4.282455 
1 1 1 21 2  3  o 174.0374 1.622024  304.8173       3.958246  350.5229       7.916492  259.1116       7.916492  187.1684 2.114805  160.9064 2.459968  26.26196       3.244047 
1 1 1 21 2  4  o 87.97475 2.165298  78.03400       2.665757  65.07680       5.331515  90.99120       5.331515  80.61059 3.306957  95.33891 2.796086  -14.72832      4.330596 
1 1 1 21 2  5  o 86.95673 2.313472  75.75599       2.843475  78.61562       5.686950  72.89635       5.686950  88.60101 3.209303  85.31244 3.333013  3.288567       4.626943 
1 1 1 21 2  6  o 103.0191 1.907361  106.2426       2.778851  106.4364       5.557701  106.0487       5.557701  103.1132 2.694951  102.9250 2.699879  0.1881866      3.814722 
1 1 1 21 2  7  o 217.0752 1.647468  471.6452       5.056861  480.7734       10.11372  462.5170       10.11372  219.1777 2.307197  214.9727 2.352328  4.205078       3.294936 
1 1 1 21 2  8  f 150.7439 1.623623  227.5911       3.457407  215.1347       6.914814  240.0474       6.914814  146.6122 2.358198  154.8755 2.232378  -8.263275      3.247247 
1 1 1 21 2  9  o 156.9003 1.675364  246.4614       3.715904  254.7172       7.431809  238.2056       7.431809  159.5312 2.329266  154.2694 2.408712  5.261795       3.350727 
1 1 1 21 2  10 o 90.84697 2.189665  83.01009       2.795006  93.86698       5.590013  72.15318       5.590013  96.82235 2.886737  84.87159 3.293218  11.95076       4.379331 
1 1 1 21 2  11 o 192.9377 1.699899  372.6406       4.636803  361.8645       9.273605  383.4167       9.273605  190.1450 2.438561  195.7303 2.368975  -5.585281      3.399798 
1 1 1 21 2  12 o 160.3754 1.731259  257.4637       3.925934  252.0676       7.851868  262.8599       7.851868  158.6931 2.473917  162.0578 2.422552  -3.364700      3.462517 
1 1 1 21 2  13 o 158.7802 1.820314  252.4069       4.087495  252.0030       8.174990  252.8107       8.174990  158.6530 2.576375  158.9074 2.572250  -0.2543793     3.640629 
1 1 1 21 2  14 o 113.3367 2.329826  128.7642       3.732061  123.6265       7.464121  133.9018       7.464121  111.0702 3.360092  115.6033 3.228335  -4.533073      4.659653 
1 1 1 21 2  15 o 134.0662 2.072664  180.1568       3.925934  171.0285       7.851868  189.2850       7.851868  130.6618 3.004653  137.4706 2.855836  -6.808731      4.145328 
1 1 1 21 2  16 o 114.8096 2.537629  132.1731       4.119807  134.3542       8.239614  129.9920       8.239614  115.7595 3.558937  113.8598 3.618317  1.899742       5.075259 
1 1 1 21 2  17 o 107.6598 2.721055  116.3886       4.135963  108.6337       8.271927  124.1435       8.271927  104.0582 3.974664  111.2614 3.717340  -7.203171      5.442111 
1 1 1 21 2  18 o 92.81607 3.277601  86.83907       4.281368  77.03231       8.562737  96.64584       8.562737  87.53316 4.891139  98.09897 4.364336  -10.56580      6.555201 
1 1 1 21 2  19 o 33.14424 7.143157  5.670794       4.959925  -11.95552      9.919850  23.29711       9.919850  19.61296 9.320547  46.67551 10.82710  -27.06255      14.28631 
1 1 1 21 2  20 o 62.57151 6.390006  43.28221       5.008393  64.62443       10.01679  21.93999       10.01679  79.95393 6.264100  45.18909 11.13956  34.76483       12.78001 
1 1 1 21 2  21 o 135.4185 2.252934  183.9857       4.313681  188.3802       8.627361  179.5913       8.627361  137.0411 3.147728  133.7960 3.224073  3.245102       4.505867 
1 1 1 21 2  22 o 35.72433 7.419425  13.29648       4.168275  18.41796       8.336551  8.174990       8.336551  41.33492 10.14579  30.11374 10.82841  11.22118       14.83885 
1 1 1 21 2  23 o 24.64214 7.339089  -0.4685270     4.604490  -6.656316      9.208981  5.719262       9.208981  20.69258 9.540726  28.59170 11.15453  -7.899122      14.67818 
1 1 1 21 2  24 o 52.26415 6.329171  29.06483       4.507554  23.29711       9.015107  34.83257       9.015107  46.34022 10.01124  58.18809 7.746523  -11.84787      12.65834 
1 1 1 21 2  25 o 106.3336 3.257988  114.4014       4.895300  119.6844       9.790600  109.1184       9.790600  108.8178 4.498623  103.8494 4.713846  4.968376       6.515977 
1 1 1 21 2  26 o 44.30676 11.49825  22.03693       10.27528  22.03693       10.27528  ?              ?         44.30676 11.49825  ?        ?         ?              ?        
1 1 1 21 2  27 o 51.11588 10.79631  29.11330       10.69534  29.11330       10.69534  ?              ?         51.11588 10.79631  ?        ?         ?              ?        
1 1 1 21 2  28 o 78.41840 5.379902  64.41440       5.961604  67.24172       11.92321  61.58708       11.92321  80.22112 7.431465  76.61569 7.781178  3.605423       10.75980 
1 1 1 21 2  29 o 82.25365 7.621023  71.11919       12.53714  71.11919       12.53714  ?              ?         82.25365 7.621023  ?        ?         ?              ?        
1 1 1 21 2  30 o 44.88815 13.41234  24.55728       12.95720  24.55728       12.95720  ?              ?         44.88815 13.41234  ?        ?         ?              ?        
1 1 1 21 2  31 o 91.28754 8.583550  90.50651       15.67142  90.50651       15.67142  ?              ?         91.28754 8.583550  ?        ?         ?              ?        
1 1 1 21 2  32 o 41.38342 15.74732  22.68317       18.06253  22.68317       18.06253  ?              ?         41.38342 15.74732  ?        ?         ?              ?        
1 1 1 21 3  0  o 276.3672 3.696081  764.8624       20.42132  764.8624       20.42132  764.8624       20.42132  276.3672 3.696081  276.3672 3.696081  0.000000       0.000000 
1 1 1 21 3  1  o 117.8844 1.745200  139.1202       2.908099  134.1603       5.816198  144.0802       5.816198  115.7807 2.511730  119.9882 2.423655  -4.207443      3.490400 
1 1 1 21 3  2  o 203.0867 1.589545  413.2732       4.556022  443.6467       9.112044  382.8997       9.112044  210.5647 2.163716  195.6088 2.329150  14.95592       3.179089 
1 1 1 21 3  3  o 276.5693 1.788819  765.6379       6.995594  750.8713       13.99119  780.4045       13.99119  273.8997 2.554071  279.2390 2.505236  -5.339233      3.577637 
1 1 1 21 3  4  o 38.24842 4.887217  15.59064       2.504197  22.03693       5.008393  9.144357       5.008393  46.84998 5.345139  29.64686 8.183460  17.20312       9.774433 
1 1 1 21 3  5  o 123.8369 1.762371  153.5153       3.085816  157.1666       6.171633  149.8640       6.171633  125.3111 2.462523  122.3627 2.521861  2.948471       3.524742 
1 1 1 21 3  6  o 53.93023 3.515753  29.42027       2.649601  34.60638       5.299203  24.23416       5.299203  58.73840 4.510850  49.12206 5.393913  9.616337       7.031506 
1 1 1 21 3  7  o 145.5446 1.656653  212.0489       3.408938  217.8813       6.817877  206.2165       6.817877  147.5482 2.310389  143.5410 2.374889  4.007263       3.313306 
1 1 1 21 3  8  o 140.3121 1.727362  197.1530       3.425095  205.8934       6.850189  188.4125       6.850189  143.4268 2.388045  137.1975 2.496471  6.229294       3.454725 
1 1 1 21 3  9  o 163.0120 1.629418  266.3334       3.748217  286.5447       7.496434  246.1221       7.496434  169.2113 2.215110  156.8127 2.390251  12.39864       3.258836 
1 1 1 21 3  10 o 258.9449 1.764820  671.1893       6.462442  662.6912       12.92488  679.6874       12.92488  257.3040 2.511599  260.5858 2.479967  -3.281799      3.529641 
1 1 1 21 3  11 o 204.0753 1.724831  417.8293       4.959925  376.8574       9.919850  458.8011       9.919850  194.0368 2.556177  214.1137 2.316492  -20.07683      3.449663 
1 1 1 21 3  12 o 60.23586 3.582686  36.54512       3.037348  32.44146       6.074697  40.64877       6.074697  56.82954 5.344664  63.64219 4.772539  -6.812641      7.165372 
1 1 1 21 3  13 o 176.2474 1.700509  311.2312       4.232900  292.7164       8.465800  329.7462       8.465800  170.9948 2.475455  181.4999 2.332178  -10.50507      3.401019 
1 1 1 21 3  14 o 153.7092 1.718942  236.7193       3.732061  223.2774       7.464121  250.1612       7.464121  149.3367 2.499092  158.0817 2.360843  -8.745026      3.437884 
1 1 1 21 3  15 o 55.05059 4.736703  30.59967       3.683592  32.24759       7.367185  28.95174       7.367185  56.54733 6.514176  53.55385 6.878296  2.993473       9.473407 
1 1 1 21 3  16 o 198.7031 1.851406  395.4046       5.202266  400.6391       10.40453  390.1700       10.40453  200.0203 2.600869  197.3859 2.635581  2.634399       3.702811 
1 1 1 21 3  17 o 121.7291 2.464087  148.7654       4.232900  159.9455       8.465800  137.5854       8.465800  126.3213 3.350901  117.1369 3.613635  9.184357       4.928173 
1 1 1 21 3  18 f 79.27410 3.765216  63.76815       4.168275  52.24885       8.336551  75.28745       8.336551  72.00861 5.788579  86.53959 4.816611  -14.53098      7.530431 
1 1 1 21 3  19 o 75.83620 4.347440  58.16198       4.652959  53.89677       9.305918  62.42720       9.305918  73.02408 6.371815  78.64832 5.916158  -5.624237      8.694880 
1 1 1 21 3  20 o 82.45129 4.517742  68.77655       5.266891  70.27907       10.53378  67.27403       10.53378  83.36244 6.318062  81.54013 6.459262  1.822311       9.035484 
1 1 1 21 3  21 f 137.2900 2.308462  189.7535       4.459085  211.8065       8.918171  167.7004       8.918171  145.3216 3.068427  129.2584 3.449744  16.06313       4.616923 
1 1 1 21 3  22 o 62.18773 4.563106  39.32396       4.006714  41.84431       8.013429  36.80361       8.013429  64.21413 6.239615  60.16132 6.659952  4.052818       9.126212 
1 1 1 21 3  23 o 135.3733 2.515460  184.2442       4.814519  189.0588       9.629039  179.4297       9.629039  137.1515 3.510366  133.5950 3.603817  3.556488       5.030921 
1 1 1 21 3  24 o 49.98605 6.634205  27.72388       4.491398  40.84264       8.982796  14.60512       8.982796  63.13024 7.114494  36.84185 11.19976  26.28839       13.26841 
1 1 1 21 3  25 o 31.76661 7.739797  7.528746       4.879144  -2.875787      9.758288  17.93328       9.758288  23.19815 10.33888  40.33508 11.52065  -17.13693      15.47959 
1 1 1 21 3  26 o 21.72803 9.816350  -3.748217      9.079732  -3.748217      9.079732  ?              ?         21.72803 9.816350  ?        ?         ?              ?        
1 1 1 21 3  27 o 54.07959 9.866062  32.02140       10.27528  32.02140       10.27528  ?              ?         54.07959 9.866062  ?        ?         ?              ?        
1 1 1 21 3  28 o 47.75646 12.01184  26.43139       11.47084  26.43139       11.47084  ?              ?         47.75646 12.01184  ?        ?         ?              ?        
1 1 1 21 3  29 o 96.21025 4.787011  96.37118       6.510911  99.26312       13.02182  93.47923       13.02182  97.71319 6.663288  94.70732 6.874770  3.005867       9.574021 
1 1 1 21 3  30 o 52.13269 13.72527  33.47546       14.50818  33.47546       14.50818  ?              ?         52.13269 13.72527  ?        ?         ?              ?        
1 1 1 21 3  31 o 30.64874 13.36715  3.748217       15.41293  3.748217       15.41293  ?              ?         30.64874 13.36715  ?        ?         ?              ?        
1 1 1 21 3  32 o 27.72656 12.98436  -7.464121      17.99790  -7.464121      17.99790  ?              ?         27.72656 12.98436  ?        ?         ?              ?        
1 1 1 21 4  0  o 25.98602 12.71545  10.08141       7.754931  10.08141       7.754931  10.08141       7.754931  25.98602 12.71545  25.98602 12.71545  0.000000       0.000000 
1 1 1 21 4  1  o 211.3941 1.578829  447.3303       4.717583  430.7864       9.435166  463.8741       9.435166  207.4810 2.273742  215.3071 2.191095  -7.826080      3.157658 
1 1 1 21 4  2  o 215.4930 1.661698  465.1666       5.056861  493.7953       10.11372  436.5380       10.11372  222.1355 2.276476  208.8504 2.421284  13.28517       3.323396 
1 1 1 21 4  3  o 253.4722 1.762252  643.0453       6.317038  643.0776       12.63408  643.0131       12.63408  253.4786 2.492139  253.4658 2.492264  0.1274109E-01  3.524505 
1 1 1 21 4  4  o 194.4045 1.581132  378.2629       4.345993  387.6496       8.691985  368.8762       8.691985  196.8187 2.208120  191.9903 2.263653  4.828430       3.162264 
1 1 1 21 4  5  o 65.41788 2.694647  42.94293       2.488041  46.04491       4.976081  39.84096       4.976081  67.78877 3.670284  63.04699 3.946327  4.741787       5.389294 
1 1 1 21 4  6  f 101.9309 1.972781  104.0292       2.843475  105.8548       5.686950  102.2035       5.686950  102.8264 2.765316  101.0353 2.814337  1.791061       3.945563 
1 1 1 21 4  7  o 108.7316 1.912251  118.3596       2.940411  117.5518       5.880823  119.1674       5.880823  108.3601 2.713555  109.1031 2.695077  -0.7429276     3.824503 
1 1 1 21 4  8  o 310.3295 1.980552  964.2288       8.691985  969.7542       17.38397  958.7034       17.38397  311.2197 2.792877  309.4393 2.808947  1.780457       3.961105 
1 1 1 21 4  9  o 178.7691 1.623629  319.9071       4.103651  328.7121       8.207302  311.1020       8.207302  181.2318 2.264311  176.3064 2.327568  4.925400       3.247257 
1 1 1 21 4  10 o 171.9933 1.615766  296.2545       3.925934  280.5023       7.851868  312.0067       7.851868  167.4140 2.345046  176.5726 2.223411  -9.158615      3.231531 
1 1 1 21 4  11 o 188.0507 1.648961  354.2873       4.378305  377.3744       8.756610  331.2002       8.756610  194.1892 2.254659  181.9122 2.406824  12.27705       3.297922 
1 1 1 21 4  12 o 161.9010 1.715736  262.4883       3.925934  251.7768       7.851868  273.1998       7.851868  158.5930 2.475478  165.2090 2.376343  -6.616089      3.431472 
1 1 1 21 4  13 o 98.24319 2.340196  96.79123       3.247378  91.24969       6.494755  102.3328       6.494755  95.42287 3.403144  101.0635 3.213205  -5.640640      4.680393 
1 1 1 21 4  14 o 69.60703 3.648616  48.74297       3.586656  45.78640       7.173312  51.69954       7.173312  67.48327 5.314882  71.73079 5.000163  -4.247520      7.297232 
1 1 1 21 4  15 o 128.5765 2.305022  165.8586       4.184432  176.8124       8.368864  154.9048       8.368864  132.8361 3.150070  124.3168 3.365942  8.519318       4.610044 
1 1 1 21 4  16 o 68.31538 3.873971  47.17583       3.715904  53.63828       7.431809  40.71339       7.431809  73.04524 5.087128  63.58552 5.843948  9.459721       7.747941 
1 1 1 21 4  17 o 116.7619 2.798317  136.7938       4.620646  137.8762       9.241293  135.7113       9.241293  117.2254 3.941676  116.2984 3.973097  0.9270630      5.596634 
1 1 1 21 4  18 o 135.4644 2.530175  184.0665       4.846832  186.6677       9.693664  181.4654       9.693664  136.4245 3.552758  134.5043 3.603477  1.920166       5.060349 
1 1 1 21 4  19 f 30.42756 7.843976  7.932649       4.394461  8.756610       8.788922  7.108687       8.788922  31.19828 11.12825  29.65685 11.05775  1.541435       15.68795 
1 1 1 21 4  20 o 115.5114 3.041606  134.3057       4.959925  143.4662       9.919850  125.1452       9.919850  119.4766 4.151377  111.5462 4.446520  7.930397       6.083212 
1 1 1 21 4  21 o 19.98289 6.327932  -3.748217      3.764373  -7.270248      7.528745  -0.2261855     7.528745  17.90706 8.388035  22.05873 9.476908  -4.151672      12.65586 
1 1 1 21 4  22 o 60.52866 4.579271  37.48217       3.877466  43.71843       7.754931  31.24591       7.754931  65.68016 5.903557  55.37717 7.001922  10.30299       9.158542 
1 1 1 21 4  23 o 56.57848 5.128758  32.73227       4.103651  32.50608       8.207302  32.95846       8.207302  56.37860 7.278739  56.77837 7.227490  -0.3997688     10.25752 
1 1 1 21 4  24 o 46.97427 6.939876  23.92720       4.556022  16.64079       9.112044  31.21360       9.112044  39.02373 11.12835  54.92482 8.295015  -15.90110      13.87975 
1 1 1 21 4  25 o 81.68301 4.292448  68.21107       4.943769  74.15652       9.887537  62.26563       9.887537  85.32236 5.794225  78.04368 6.334618  7.278679       8.584895 
1 1 1 21 4  26 o 37.72900 12.25459  15.47755       10.56609  15.47755       10.56609  ?              ?         37.72900 12.25459  ?        ?         ?              ?        
1 1 1 21 4  27 f 18.43399 8.933451  -15.70374      10.27528  -15.70374      10.27528  ?              ?         18.43399 8.933451  ?        ?         ?              ?        
1 1 1 21 4  28 o 121.1924 3.822602  150.6072       6.543223  142.0122       13.08645  159.2023       13.08645  117.6464 5.561771  124.7385 5.245554  -7.092064      7.645204 
1 1 1 21 4  29 o 55.58884 11.65050  35.67268       12.53714  35.67268       12.53714  ?              ?         55.58884 11.65050  ?        ?         ?              ?        
1 1 1 21 4  30 o 70.88698 10.30169  55.64163       14.60512  55.64163       14.60512  ?              ?         70.88698 10.30169  ?        ?         ?              ?        
1 1 1 21 4  31 o 26.27375 12.57530  -15.76836      18.67646  -15.76836      18.67646  ?              ?         26.27375 12.57530  ?        ?         ?              ?        
1 1 1 21 4  32 o 38.14901 15.08048  17.51322       16.99622  17.51322       16.99622  ?              ?         38.14901 15.08048  ?        ?         ?              ?        
1 1 1 21 5  0  o 116.4999 3.794781  136.2929       8.821234  136.2929       8.821234  136.2929       8.821234  116.4999 3.794781  116.4999 3.794781  0.000000       0.000000 
1 1 1 21 5  1  o 369.3958 2.189616  1366.419       11.43852  1373.948       22.87705  1358.890       22.87705  370.4148 3.088031  368.3767 3.105116  2.038147       4.379233 
1 1 1 21 5  2  o 206.7811 1.656422  428.7023       4.830676  465.2313       9.661352  392.1733       9.661352  215.6138 2.240429  197.9483 2.440372  17.66553       3.312845 
1 1 1 21 5  3  o 62.04153 2.756202  38.69388       2.407260  42.94293       4.814519  34.44482       4.814519  65.46590 3.677120  58.61717 4.106749  6.848724       5.512404 
1 1 1 21 5  4  o 90.85893 2.306354  83.41397       2.924255  98.97231       5.848510  67.85564       5.848510  99.42073 2.941293  82.29713 3.553290  17.12360       4.612708 
1 1 1 21 5  5  o 259.0593 1.760450  671.9810       6.446287  697.1037       12.89257  646.8582       12.89257  263.9081 2.442625  254.2105 2.535807  9.697678       3.520900 
1 1 1 21 5  6  o 24.20251 5.988868  4.329837       2.762694  8.756610       5.525389  -0.9693664E-01 5.525389  29.26503 8.761409  19.14000 8.167243  10.12504       11.97774 
1 1 1 21 5  7  o 133.2403 1.768172  177.8302       3.328158  168.2820       6.656316  187.3785       6.656316  129.6572 2.566890  136.8234 2.432448  -7.166199      3.536344 
1 1 1 21 5  8  o 118.8622 1.884268  141.4629       3.166597  137.8116       6.333194  145.1142       6.333194  117.3263 2.698966  120.3982 2.630104  -3.071861      3.768536 
1 1 1 21 5  9  f 238.1378 1.703034  567.5963       5.735418  569.3735       11.47084  565.8192       11.47084  238.5110 2.404676  237.7647 2.412224  0.7462921      3.406067 
1 1 1 21 5  10 o 195.4991 1.682949  382.5120       4.652959  381.2841       9.305918  383.7399       9.305918  195.1851 2.383870  195.8132 2.376223  -0.6280518     3.365898 
1 1 1 21 5  11 o 94.80472 2.434483  90.05414       3.263534  88.27698       6.527067  91.83131       6.527067  93.86744 3.476747  95.74200 3.408675  -1.874557      4.868967 
1 1 1 21 5  12 o 44.61890 4.874134  20.79291       2.908099  26.56064       5.816198  15.02518       5.816198  51.39013 5.658867  37.84766 7.937629  13.54248       9.748268 
1 1 1 21 5  13 o 86.81035 2.668240  76.74150       3.198909  95.67647       6.397818  57.80655       6.397818  97.71629 3.273670  75.90442 4.214391  21.81187       5.336479 
1 1 1 21 5  14 o 38.14582 6.001173  15.38061       3.166597  18.09484       6.333194  12.66639       6.333194  41.61966 7.894452  34.67198 9.040685  6.947685       12.00235 
1 1 1 21 5  15 o 36.55092 6.504965  14.13659       3.425095  10.11372       6.850189  18.15946       6.850189  31.54077 9.819587  41.56107 8.534283  -10.02031      13.00993 
1 1 1 21 5  16 o 147.5095 2.200053  218.0590       4.588334  212.3235       9.176668  223.7944       9.176668  145.5654 3.152078  149.4536 3.070073  -3.888168      4.400107 
1 1 1 21 5  17 o 128.5333 2.561117  165.7455       4.652959  159.5254       9.305918  171.9656       9.305918  126.1136 3.689497  130.9529 3.553154  -4.839279      5.122234 
1 1 1 21 5  18 o 54.19427 6.043936  30.51888       4.475242  25.52665       8.950483  35.51112       8.950483  49.21371 9.429821  59.17484 7.562745  -9.961128      12.08787 
1 1 1 21 5  19 o 78.36892 3.425814  61.81326       3.796685  61.16702       7.593370  62.45951       7.593370  77.95661 4.870255  78.78123 4.819277  -0.8246155     6.851628 
1 1 1 21 5  20 o 56.89464 6.480821  38.48385       4.798364  8.304239       9.596727  68.66346       9.596727  31.34900 11.58132  82.44028 5.820413  -51.09128      12.96164 
1 1 1 21 5  21 o 36.95802 6.895902  14.47587       3.861310  20.93831       7.722619  8.013429       7.722619  44.39803 9.010910  29.51802 10.44114  14.88001       13.79180 
1 1 1 21 5  22 o 31.73188 7.479872  10.04910       3.942090  9.047421       7.884180  11.05078       7.884180  30.64406 10.57764  32.81970 10.57863  -2.175642      14.95974 
1 1 1 21 5  23 o 44.55579 6.937268  21.58456       4.491398  11.14771       8.982796  32.02140       8.982796  33.32993 11.29921  55.78164 8.051749  -22.45171      13.87454 
1 1 1 21 5  24 o 49.84354 6.490525  28.24087       4.394461  45.30172       8.788922  11.18003       8.788922  66.55890 6.602365  33.12817 11.17660  33.43073       12.98105 
1 1 1 21 5  25 o 106.8176 3.103052  115.4354       4.685271  119.5552       9.370542  111.3156       9.370542  108.7461 4.308451  104.8892 4.466876  3.856865       6.206104 
1 1 1 21 5  26 o 21.57973 9.779253  -4.006714      9.079732  -4.006714      9.079732  ?              ?         21.57973 9.779253  ?        ?         ?              ?        
1 1 1 21 5  27 o 71.63309 7.938998  53.67059       11.37390  53.67059       11.37390  ?              ?         71.63309 7.938998  ?        ?         ?              ?        
1 1 1 21 5  28 o 25.43513 11.35753  -2.261855      11.82627  -2.261855      11.82627  ?              ?         25.43513 11.35753  ?        ?         ?              ?        
1 1 1 21 5  29 o 57.15335 11.51349  37.64373       12.69870  37.64373       12.69870  ?              ?         57.15335 11.51349  ?        ?         ?              ?        
1 1 1 21 5  30 o 69.92342 9.935336  53.83215       13.89425  53.83215       13.89425  ?              ?         69.92342 9.935336  ?        ?         ?              ?        
1 1 1 21 5  31 o 62.07864 12.59268  46.78808       15.08980  46.78808       15.08980  ?              ?         62.07864 12.59268  ?        ?         ?              ?        
1 1 1 21 5  32 o 31.85011 14.02777  5.169954       17.31935  5.169954       17.31935  ?              ?         31.85011 14.02777  ?        ?         ?              ?        
1 1 1 21 6  0  o 132.8459 3.385783  176.9740       8.982796  176.9740       8.982796  176.9740       8.982796  132.8459 3.385783  132.8459 3.385783  0.000000       0.000000 
1 1 1 21 6  1  o 46.42300 3.905368  21.89153       2.520353  26.49602       5.040706  17.28703       5.040706  51.38228 4.905101  41.46372 6.078453  9.918556       7.810737 
1 1 1 21 6  2  o 292.6831 1.905265  857.7117       7.884180  835.3030       15.76836  880.1201       15.76836  288.8550 2.729460  296.5112 2.658982  -7.656219      3.810530 
1 1 1 21 6  3  o 251.3296 1.768553  632.3500       6.284725  647.2460       12.56945  617.4541       12.56945  254.2931 2.471450  248.3662 2.530427  5.926849       3.537107 
1 1 1 21 6  4  o 153.8239 1.685975  237.5271       3.651280  211.6773       7.302560  263.3769       7.302560  145.4215 2.510825  162.2263 2.250733  -16.80478      3.371949 
1 1 1 21 6  5  o 135.0104 1.650072  182.4347       3.150441  180.7545       6.300881  184.1150       6.300881  134.3882 2.344284  135.6327 2.322774  -1.244507      3.300144 
1 1 1 21 6  6  o 87.98457 2.268351  77.74319       2.811163  69.72976       5.622325  85.75661       5.622325  83.43069 3.369459  92.53846 3.037832  -9.107765      4.536703 
1 1 1 21 6  7  o 114.7212 1.946663  132.4316       3.134285  151.1888       6.268569  113.6744       6.268569  122.8963 2.550349  106.5460 2.941719  16.35029       3.893326 
1 1 1 21 6  8  o 232.1810 1.707382  539.5654       5.606169  536.2212       11.21234  542.9099       11.21234  231.4608 2.422081  232.9012 2.407102  -1.440399      3.414764 
1 1 1 21 6  9  o 108.0680 2.044349  117.8911       3.085816  96.64584       6.171633  139.1364       6.171633  98.23846 3.141150  117.8976 2.617370  -19.65916      4.088697 
1 1 1 21 6  10 o 42.86098 5.084408  19.24192       2.924255  24.94503       5.848510  13.53882       5.848510  49.81657 5.870045  35.90539 8.303456  13.91119       10.16882 
1 1 1 21 6  11 o 99.16617 2.341313  98.60072       3.279690  93.12380       6.559380  104.0776       6.559380  96.40469 3.402002  101.9277 3.217664  -5.522964      4.682626 
1 1 1 21 6  12 o 219.7574 1.710308  483.4554       5.315359  483.9077       10.63072  483.0030       10.63072  219.8603 2.417608  219.6545 2.419873  0.2058258      3.420616 
1 1 1 21 6  13 o 155.8403 1.745261  243.1979       3.845154  250.3550       7.690307  236.0407       7.690307  158.1366 2.431539  153.5440 2.504268  4.592606       3.490521 
1 1 1 21 6  14 o 47.95861 5.364489  24.39572       3.392782  15.80067       6.785565  32.99077       6.785565  38.68391 8.942593  57.23332 5.927985  -18.54941      10.72898 
1 1 1 21 6  15 o 171.5655 1.946403  295.0105       4.717583  279.4037       9.435166  310.6173       9.435166  167.0171 2.824611  176.1138 2.678713  -9.096695      3.892805 
1 1 1 21 6  16 o 133.7789 2.306848  179.4297       4.362149  172.8380       8.724298  186.0214       8.724298  131.3152 3.321892  136.2425 3.201753  -4.927307      4.613696 
1 1 1 21 6  17 o 103.2892 2.841938  107.3412       4.135963  117.9396       8.271927  96.74277       8.271927  108.4197 3.814772  98.15878 4.213544  10.26091       5.683876 
1 1 1 21 6  18 o 125.9480 2.764990  159.8970       4.895300  139.7826       9.790600  180.0113       9.790600  117.9628 4.149869  133.9331 3.655033  -15.97038      5.529981 
1 1 1 21 6  19 o 75.40739 4.305888  57.48343       4.588334  54.89845       9.176668  60.06840       9.176668  73.69338 6.226250  77.12141 5.949496  -3.428024      8.611776 
1 1 1 21 6  20 o 74.99824 4.864233  57.45111       5.105330  66.85397       10.21066  48.04826       10.21066  81.26695 6.282172  68.72952 7.428148  12.53743       9.728467 
1 1 1 21 6  21 o 49.16344 5.400757  24.71884       3.748217  23.03861       7.496434  26.39908       7.496434  47.45462 7.898530  50.87226 7.367899  -3.417648      10.80151 
1 1 1 21 6  22 o 56.24409 5.807457  38.67772       3.974402  69.37432       7.948804  7.981117       7.948804  82.91310 4.793456  29.57508 10.57965  53.33803       11.61491 
1 1 1 21 6  23 o 18.98431 6.113198  -4.281368      3.635124  -5.816198      7.270248  -2.746538      7.270248  18.11878 8.400844  19.84983 8.883162  -1.731058      12.22640 
1 1 1 21 6  24 o 70.59512 4.652321  51.13408       4.620646  45.26941       9.241293  56.99874       9.241293  66.44139 6.954471  74.74886 6.181561  -8.307465      9.304642 
1 1 1 21 6  25 o 109.1675 3.406229  122.9157       5.121486  154.5170       10.24297  91.31432       10.24297  123.6413 4.142214  94.69367 5.408478  28.94759       6.812457 
1 1 1 21 6  26 o 25.08612 10.87452  0.6462443E-01  10.08141  0.6462443E-01  10.08141  ?              ?         25.08612 10.87452  ?        ?         ?              ?        
1 1 1 21 6  27 o 24.85567 10.96983  -1.227864      10.66303  -1.227864      10.66303  ?              ?         24.85567 10.96983  ?        ?         ?              ?        
1 1 1 21 6  28 o 41.27742 12.39714  19.80739       11.05078  19.80739       11.05078  ?              ?         41.27742 12.39714  ?        ?         ?              ?        
1 1 1 21 6  29 o 71.36590 8.851620  54.83383       12.63408  54.83383       12.63408  ?              ?         71.36590 8.851620  ?        ?         ?              ?        
1 1 1 21 6  30 o 33.88413 13.40597  10.98615       13.44188  10.98615       13.44188  ?              ?         33.88413 13.40597  ?        ?         ?              ?        
1 1 1 21 6  31 o 29.31675 12.88998  2.552665       14.57281  2.552665       14.57281  ?              ?         29.31675 12.88998  ?        ?         ?              ?        
1 1 1 21 6  32 f 46.97547 15.25909  31.40747       16.38229  31.40747       16.38229  ?              ?         46.97547 15.25909  ?        ?         ?              ?        
1 1 1 21 7  0  o 421.7845 5.030944  1783.214       42.42594  1783.214       42.42594  1783.214       42.42594  421.7845 5.030944  421.7845 5.030944  0.000000       0.000000 
1 1 1 21 7  1  o 126.2421 1.697369  159.8324       3.021192  145.5019       6.042384  174.1628       6.042384  120.5663 2.505834  131.9179 2.290206  -11.35157      3.394738 
1 1 1 21 7  2  o 52.73430 3.317201  27.91775       2.471884  26.62527       4.943769  29.21024       4.943769  51.50883 4.798953  53.95977 4.580976  -2.450943      6.634402 
1 1 1 21 7  3  o 46.62727 4.058627  21.90768       2.665757  24.13722       5.331515  19.67814       5.331515  49.01808 5.438315  44.23645 6.026155  4.781628       8.117254 
1 1 1 21 7  4  o 98.68802 2.163373  97.84138       3.005036  86.88754       6.010072  108.7952       6.010072  93.13829 3.226424  104.2378 2.882867  -11.09946      4.326746 
1 1 1 21 7  5  o 192.6016 1.679281  371.3804       4.572178  383.5460       9.144357  359.2149       9.144357  195.7598 2.335606  189.4434 2.413480  6.316437       3.358562 
1 1 1 21 7  6  o 185.1521 1.598093  343.0911       4.184432  340.5384       8.368864  345.6437       8.368864  184.4627 2.268443  185.8414 2.251614  -1.378693      3.196185 
1 1 1 21 7  7  o 98.40120 2.058036  97.04974       2.859631  90.89425       5.719262  103.2052       5.719262  95.27345 3.001498  101.5289 2.816567  -6.255493      4.116072 
1 1 1 21 7  8  f 419.7640 2.493172  1765.297       14.79899  1792.972       29.59799  1737.622       29.59799  423.0605 3.498080  416.4675 3.553457  6.593079       4.986343 
1 1 1 21 7  9  o 211.7371 1.715937  448.7520       5.137642  440.9325       10.27528  456.5716       10.27528  209.8906 2.447772  213.5836 2.405448  -3.693054      3.431875 
1 1 1 21 7  10 o 142.4543 1.764311  203.1469       3.554343  201.8867       7.108687  204.4071       7.108687  142.0120 2.502847  142.8966 2.487353  -0.8846130     3.528622 
1 1 1 21 7  11 o 95.66830 2.329031  91.71822       3.150441  93.83466       6.300881  89.60176       6.300881  96.77444 3.255447  94.56217 3.331608  2.212273       4.658063 
1 1 1 21 7  12 o 38.35617 5.681993  15.65527       3.085816  8.142678       6.171633  23.16786       6.171633  28.76684 9.365730  47.94550 6.436092  -19.17866      11.36399 
1 1 1 21 7  13 o 68.84560 3.249228  48.53295       3.069660  35.12337       6.139321  61.94251       6.139321  59.10673 5.193419  78.58447 3.906192  -19.47775      6.498457 
1 1 1 21 7  14 o 138.0478 1.915645  191.1268       3.732061  205.3764       7.464121  176.8771       7.464121  143.2089 2.606026  132.8866 2.808455  10.32228       3.831291 
1 1 1 21 7  15 o 83.54011 3.137042  70.55371       3.667436  82.23458       7.334872  58.87285       7.334872  90.53128 4.051016  76.54893 4.790970  13.98235       6.274083 
1 1 1 21 7  16 o 100.0770 2.844993  100.5718       4.022871  95.64416       8.045741  105.4994       8.045741  97.61506 4.121158  102.5389 3.923264  -4.923820      5.689986 
1 1 1 21 7  17 o 165.6177 2.244947  275.2192       5.250735  258.4654       10.50147  291.9731       10.50147  160.5597 3.270270  170.6757 3.076440  -10.11600      4.489894 
1 1 1 21 7  18 o 112.9955 2.628838  128.1664       4.200588  129.8951       8.401175  126.4377       8.401175  113.7604 3.692486  112.2306 3.742820  1.529884       5.257676 
1 1 1 21 7  19 o 126.2864 2.708371  160.3171       4.830676  150.8657       9.661352  169.7684       9.661352  122.5444 3.941979  130.0285 3.715091  -7.484055      5.416743 
1 1 1 21 7  20 o 143.2792 2.703987  206.3135       5.476921  212.8728       10.95384  199.7541       10.95384  145.5682 3.762443  140.9902 3.884611  4.578033       5.407974 
1 1 1 21 7  21 o 123.1936 2.153016  152.3844       3.748217  159.1700       7.496434  145.5988       7.496434  125.9476 2.976012  120.4396 3.112114  5.508049       4.306031 
1 1 1 21 7  22 o 44.07426 6.480701  20.88984       3.990559  13.73269       7.981117  28.04700       7.981117  35.83356 10.47914  52.31496 7.627949  -16.48140      12.96140 
1 1 1 21 7  23 o 65.98812 5.392076  48.93685       4.249056  75.22284       8.498112  22.65086       8.498112  86.20950 4.928756  45.76674 9.591940  40.44277       10.78415 
1 1 1 21 7  24 o 44.42522 7.035187  21.47147       4.911457  5.622325       9.822913  37.32061       9.822913  28.84365 11.44482  60.00678 8.184835  -31.16313      14.07037 
1 1 1 21 7  25 o 131.9919 2.787042  175.9239       5.202266  177.4910       10.40453  174.3567       10.40453  132.5855 3.923706  131.3982 3.959160  1.187302       5.574084 
1 1 1 21 7  26 o 71.57867 5.279809  54.13911       5.186110  68.63114       10.37222  39.64709       10.37222  81.70182 6.347607  61.45552 8.438803  20.24630       10.55962 
1 1 1 21 7  27 o 115.4930 3.805405  136.9391       6.187789  151.4797       12.37558  122.3987       12.37558  121.7880 5.080786  109.1981 5.666573  12.58994       7.610811 
1 1 1 21 7  28 o 48.58943 11.30763  27.14226       10.79228  27.14226       10.79228  ?              ?         48.58943 11.30763  ?        ?         ?              ?        
1 1 1 21 7  29 o 28.44320 12.24146  2.681914       12.60176  2.681914       12.60176  ?              ?         28.44320 12.24146  ?        ?         ?              ?        
1 1 1 21 7  30 o 44.28674 13.92656  24.84809       13.73269  24.84809       13.73269  ?              ?         44.28674 13.92656  ?        ?         ?              ?        
1 1 1 21 7  31 o 57.16678 13.81265  42.16744       15.63911  42.16744       15.63911  ?              ?         57.16678 13.81265  ?        ?         ?              ?        
1 1 1 21 7  32 o 61.79921 14.35337  52.24885       17.41628  52.24885       17.41628  ?              ?         61.79921 14.35337  ?        ?         ?              ?        
1 1 1 21 8  0  o 13.93922 9.498695  -3.618968      7.754931  -3.618968      7.754931  -3.618968      7.754931  13.93922 9.498695  13.93922 9.498695  0.000000       0.000000 
1 1 1 21 8  1  o 48.65623 3.803801  23.78179       2.617289  23.52329       5.234579  24.04029       5.234579  48.39059 5.408674  48.92186 5.349938  -0.5312691     7.607601 
1 1 1 21 8  2  o 111.0574 2.016259  123.4973       3.166597  122.2694       6.333194  124.7251       6.333194  110.5046 2.865578  111.6102 2.837192  -1.105614      4.032517 
1 1 1 21 8  3  o 201.7749 1.715623  407.5216       4.895300  412.5300       9.790600  402.5132       9.790600  203.0160 2.411288  200.5338 2.441135  2.482178       3.431247 
1 1 1 21 8  4  o 134.3054 1.761324  180.5930       3.344314  185.8922       6.688628  175.2937       6.688628  136.2782 2.454035  132.3326 2.527204  3.945633       3.522648 
1 1 1 21 8  5  o 127.4120 1.616066  162.6112       2.908099  172.2564       5.816198  152.9660       5.816198  131.1970 2.216589  123.6269 2.352319  7.570084       3.232131 
1 1 1 21 8  6  o 123.8542 1.792599  153.7254       3.134285  164.2753       6.268569  143.1754       6.268569  128.1132 2.446496  119.5952 2.620745  8.518028       3.585198 
1 1 1 21 8  7  o 148.9975 1.764750  222.3080       3.715904  212.5821       7.431809  232.0340       7.431809  145.7337 2.549790  152.2614 2.440478  -6.527618      3.529499 
1 1 1 21 8  8  o 50.84602 4.190908  26.22136       2.972723  21.29375       5.945447  31.14897       5.945447  46.00040 6.462387  55.69164 5.337827  -9.691242      8.381816 
1 1 1 21 8  9  o 135.1749 1.826077  182.9679       3.489719  177.6203       6.979438  188.3156       6.979438  133.1968 2.619972  137.1529 2.544400  -3.956116      3.652153 
1 1 1 21 8  10 o 262.9759 1.728985  692.3215       6.430130  695.0034       12.86026  689.6396       12.86026  263.4858 2.440408  262.4660 2.449891  1.019836       3.457970 
1 1 1 21 8  11 o 19.49995 6.009157  -1.421737      3.150441  -3.457407      6.300881  0.6139321      6.300881  18.00927 8.154627  20.99064 8.828473  -2.981367      12.01831 
1 1 1 21 8  12 o 96.44760 2.677036  93.28536       3.651280  94.19010       7.302560  92.38062       7.302560  96.91663 3.767445  95.97857 3.804266  0.9380569      5.354072 
1 1 1 21 8  13 o 31.73214 6.873964  9.758289       3.618968  15.25136       7.237936  4.265213       7.237936  37.96087 9.537660  25.50340 9.901443  12.45747       13.74793 
1 1 1 21 8  14 o 115.6343 2.391445  134.0472       3.909778  137.5208       7.819556  130.5737       7.819556  117.1363 3.337803  114.1323 3.425653  3.003929       4.782889 
1 1 1 21 8  15 o 110.7033 2.559340  122.8995       4.006714  124.0789       8.013429  121.7201       8.013429  111.2360 3.601996  110.1706 3.636827  1.065361       5.118680 
1 1 1 21 8  16 o 249.3529 1.888048  623.9003       6.640160  571.3445       13.28032  676.4562       13.28032  238.8145 2.780468  259.8914 2.554975  -21.07690      3.776096 
1 1 1 21 8  17 o 59.59978 4.852026  36.15736       4.055182  30.82585       8.110365  41.48888       8.110365  55.12702 7.356071  64.07255 6.329049  -8.945530      9.704053 
1 1 1 21 8  18 o 161.4706 2.002345  261.3250       4.572178  258.1423       9.144357  264.5078       9.144357  160.4851 2.848974  162.4562 2.814407  -1.971100      4.004689 
1 1 1 21 8  19 o 85.28773 3.790944  73.55875       4.556022  80.68359       9.112044  66.43391       9.112044  89.46468 5.092538  81.11079 5.617036  8.353889       7.581889 
1 1 1 21 8  20 o 30.98679 7.812316  7.480277       4.669115  0.5169954      9.338230  14.44356       9.338230  24.94043 10.62920  37.03315 11.45204  -12.09272      15.62463 
1 1 1 21 8  21 f 65.54375 4.250864  44.12233       3.861310  54.09064       7.722619  34.15401       7.722619  73.14808 5.278757  57.93943 6.664390  15.20864       8.501727 
1 1 1 21 8  22 o 117.1776 2.535072  139.1687       4.152120  163.4029       8.304239  114.9346       8.304239  127.5184 3.256095  106.8368 3.886413  20.68156       5.070144 
1 1 1 21 8  23 o 34.26833 6.859061  10.19450       4.394461  -3.489719      8.788922  23.87873       8.788922  21.58587 9.709994  46.95079 9.690350  -25.36492      13.71812 
1 1 1 21 8  24 o 111.0681 2.959249  124.8544       4.636803  134.8389       9.273605  114.8699       9.273605  115.5628 4.012366  106.5733 4.350811  8.989502       5.918499 
1 1 1 21 8  25 o 42.33778 10.64860  19.93664       9.015107  19.93664       9.015107  ?              ?         42.33778 10.64860  ?        ?         ?              ?        
1 1 1 21 8  26 o 36.81076 11.46595  15.02518       9.338230  15.02518       9.338230  ?              ?         36.81076 11.46595  ?        ?         ?              ?        
1 1 1 21 8  27 o 91.42322 4.445584  86.49979       5.735418  80.16660       11.47084  92.83298       11.47084  87.95956 6.520517  94.88689 6.044479  -6.927330      8.891169 
1 1 1 21 8  28 o 52.67990 10.58509  31.43978       10.75997  31.43978       10.75997  ?              ?         52.67990 10.58509  ?        ?         ?              ?        
1 1 1 21 8  29 o 27.32619 11.97037  0.8078053      12.47251  0.8078053      12.47251  ?              ?         27.32619 11.97037  ?        ?         ?              ?        
1 1 1 21 8  30 o 46.52314 12.72793  26.75451       12.18170  26.75451       12.18170  ?              ?         46.52314 12.72793  ?        ?         ?              ?        
1 1 1 21 8  31 o 33.05486 13.36227  10.75997       13.70038  10.75997       13.70038  ?              ?         33.05486 13.36227  ?        ?         ?              ?        
1 1 1 21 8  32 o 26.77453 12.50862  -5.266891      16.51154  -5.266891      16.51154  ?              ?         26.77453 12.50862  ?        ?         ?              ?        
1 1 1 21 9  0  o 109.2633 3.884770  119.9753       8.465800  119.9753       8.465800  119.9753       8.465800  109.2633 3.884770  109.2633 3.884770  0.000000       0.000000 
1 1 1 21 9  1  o 246.2292 1.787554  607.1788       6.220101  580.4567       12.44020  633.9011       12.44020  240.8029 2.583067  251.6555 2.471673  -10.85257      3.575109 
1 1 1 21 9  2  o 259.9109 1.810900  676.2138       6.656316  676.6501       13.31263  675.7776       13.31263  259.9949 2.560172  259.8270 2.561826  0.1678467      3.621800 
1 1 1 21 9  3  o 110.8977 2.024942  123.7881       3.150441  105.8225       6.300881  141.7537       6.300881  102.7976 3.064703  118.9977 2.647480  -16.20016      4.049883 
1 1 1 21 9  4  o 57.79813 3.378323  33.63702       2.746538  29.63030       5.493076  37.64373       5.493076  54.33200 5.055103  61.26425 4.483101  -6.932255      6.756646 
1 1 1 21 9  5  o 108.2385 2.308745  117.6003       3.522031  128.7642       7.044063  106.4364       7.044063  113.3955 3.105970  103.0814 3.416748  10.31415       4.617490 
1 1 1 21 9  6  o 141.8284 1.805490  201.4343       3.618968  209.9001       7.237936  192.9686       7.237936  144.8129 2.499065  138.8438 2.606502  5.969055       3.610980 
1 1 1 21 9  7  o 106.9232 2.019575  114.4822       3.053504  116.4532       6.107008  112.5111       6.107008  107.8449 2.831385  106.0015 2.880625  1.843430       4.039151 
1 1 1 21 9  8  o 100.4712 2.296763  101.4604       3.247378  89.89259       6.494755  113.0281       6.494755  94.71442 3.428599  106.2279 3.056990  -11.51352      4.593525 
1 1 1 21 9  9  o 109.6582 2.039184  120.7346       3.150441  132.8032       6.300881  108.6660       6.300881  115.1610 2.735684  104.1553 3.024752  11.00566       4.078369 
1 1 1 21 9  10 o 55.56916 4.006374  31.26207       3.118129  36.22199       6.236257  26.30214       6.236257  60.03200 5.194111  51.10632 6.101258  8.925678       8.012749 
1 1 1 21 9  11 o 157.2149 1.746740  247.7216       3.877466  263.7969       7.754931  231.6463       7.754931  162.3274 2.388669  152.1024 2.549248  10.22507       3.493480 
1 1 1 21 9  12 o 140.0225 2.113146  196.4259       4.184432  197.5892       8.368864  195.2627       8.368864  140.4379 2.979561  139.6071 2.997292  0.8307495      4.226292 
1 1 1 21 9  13 o 88.13107 3.065945  78.08247       3.812841  72.12086       7.625682  84.04408       7.625682  84.74884 4.498990  91.51331 4.166433  -6.764473      6.131890 
1 1 1 21 9  14 o 105.0406 2.590957  111.0248       3.828998  123.9820       7.657995  98.06756       7.657995  111.2083 3.443086  98.87288 3.872647  12.33542       5.181915 
1 1 1 21 9  15 o 169.4939 1.942632  287.9180       4.652959  274.9770       9.305918  300.8590       9.305918  165.6764 2.808462  173.3115 2.684738  -7.635101      3.885264 
1 1 1 21 9  16 o 127.8526 2.459114  164.0491       4.442930  171.4486       8.885859  156.6496       8.885859  130.7464 3.398129  124.9588 3.555515  5.787521       4.918228 
1 1 1 21 9  17 o 146.2070 2.594487  215.4255       5.331515  187.9925       10.66303  242.8586       10.66303  136.8254 3.896582  155.5886 3.426675  -18.76317      5.188974 
1 1 1 21 9  18 o 90.65398 2.951020  82.65465       3.780529  79.00336       7.561058  86.30592       7.561058  88.64013 4.265031  92.66784 4.079656  -4.027710      5.902040 
1 1 1 21 9  19 o 83.25571 3.844498  71.97545       4.329836  95.77341       8.659673  48.17751       8.659673  97.54778 4.438683  68.96363 6.278435  28.58415       7.688995 
1 1 1 21 9  20 o 53.16033 6.104263  30.27654       4.313681  20.48594       8.627361  40.06715       8.627361  43.59206 10.08755  62.72860 6.876737  -19.13654      12.20853 
1 1 1 21 9  21 o 34.85442 6.057642  12.39174       3.425095  21.48762       6.850189  3.295846       6.850189  45.81332 7.476199  23.89552 9.533445  21.91780       12.11528 
1 1 1 21 9  22 o 77.96472 3.281692  61.60324       3.602812  55.09232       7.205624  68.11415       7.205624  73.78918 4.882575  82.14027 4.386169  -8.351097      6.563385 
1 1 1 21 9  23 o 53.22368 5.132512  29.21024       3.845154  32.37684       7.690307  26.04365       7.690307  56.19847 6.842095  50.24888 7.652218  5.949596       10.26502 
1 1 1 21 9  24 o 55.84180 5.647399  32.44146       4.459085  33.12002       8.918171  31.76291       8.918171  56.44937 7.899265  55.23423 8.073048  1.215141       11.29480 
1 1 1 21 9  25 o 158.7294 2.695319  254.6849       6.042384  269.6454       12.08477  239.7243       12.08477  163.4420 3.696959  154.0168 3.923198  9.425186       5.390639 
1 1 1 21 9  26 o 49.14243 9.377120  26.52833       8.885859  26.52833       8.885859  ?              ?         49.14243 9.377120  ?        ?         ?              ?        
1 1 1 21 9  27 o 33.08634 11.39446  11.69702       9.144357  11.69702       9.144357  ?              ?         33.08634 11.39446  ?        ?         ?              ?        
1 1 1 21 9  28 o 81.65617 6.410512  69.37432       10.46916  69.37432       10.46916  ?              ?         81.65617 6.410512  ?        ?         ?              ?        
1 1 1 21 9  29 o 37.28741 12.25460  16.28536       10.56609  16.28536       10.56609  ?              ?         37.28741 12.25460  ?        ?         ?              ?        
1 1 1 21 9  30 o 34.17510 13.01378  12.76332       12.34327  12.76332       12.34327  ?              ?         34.17510 13.01378  ?        ?         ?              ?        
1 1 1 21 9  31 o 37.78792 13.53882  18.22409       13.02182  18.22409       13.02182  ?              ?         37.78792 13.53882  ?        ?         ?              ?        
1 1 1 21 10 0  o 55.21212 7.038319  30.98741       7.819556  30.98741       7.819556  30.98741       7.819556  55.21212 7.038319  55.21212 7.038319  0.000000       0.000000 
1 1 1 21 10 1  o 192.6552 1.707935  371.4935       4.652959  365.8389       9.305918  377.1481       9.305918  191.1876 2.433713  194.1227 2.396916  -2.935104      3.415870 
1 1 1 21 10 2  o 101.1563 2.145771  102.4620       3.069660  102.7205       6.139321  102.2035       6.139321  101.2841 3.030744  101.0285 3.038409  0.2555389      4.291543 
1 1 1 21 10 3  o 145.3293 1.717805  212.3720       3.505875  183.5011       7.011751  241.2430       7.011751  135.3963 2.589343  155.2622 2.258035  -19.86588      3.435610 
1 1 1 21 10 4  o 33.85497 5.072716  10.92153       3.053504  -3.069660      6.107008  24.91272       6.107008  17.93844 8.080286  49.77149 6.135046  -31.83305      10.14543 
1 1 1 21 10 5  o 73.74850 2.734320  54.62379       2.843475  49.82543       5.686950  59.42216       5.686950  70.49530 4.033566  77.00169 3.692744  -6.506393      5.468639 
1 1 1 21 10 6  o 129.4377 1.909974  168.4759       3.473563  146.4066       6.947125  190.5451       6.947125  120.9126 2.872788  137.9627 2.517755  -17.05009      3.819947 
1 1 1 21 10 7  o 77.45190 2.921058  60.18150       3.198909  58.80823       6.397818  61.55477       6.397818  76.56537 4.178010  78.33843 4.083448  -1.773064      5.842116 
1 1 1 21 10 8  o 133.1445 1.917959  177.7980       3.602812  191.9345       7.205624  163.6614       7.205624  138.4532 2.602187  127.8357 2.818314  10.61749       3.835918 
1 1 1 21 10 9  o 131.0636 1.900201  172.0141       3.522031  171.2224       7.044063  172.8057       7.044063  130.7616 2.693475  131.3656 2.681091  -0.6040192     3.800402 
1 1 1 21 10 10 o 67.89762 3.377011  46.41649       3.231221  50.89174       6.462442  41.94125       6.462442  71.19320 4.538666  64.60204 5.001732  6.591156       6.754022 
1 1 1 21 10 11 o 68.91944 3.665068  47.91902       3.554343  42.42594       7.108687  53.41209       7.108687  64.93430 5.473754  72.90459 4.875336  -7.970291      7.330135 
1 1 1 21 10 12 o 83.23470 3.045706  69.72976       3.570500  76.96770       7.140999  62.49182       7.140999  87.58260 4.076723  78.88679 4.526106  8.695816       6.091413 
1 1 1 21 10 13 o 80.24083 3.492054  65.10912       3.925934  75.25515       7.851868  54.96308       7.851868  86.56306 4.535346  73.91859 5.311159  12.64447       6.984108 
1 1 1 21 10 14 o 122.2396 2.243052  149.7671       3.877466  151.3504       7.754931  148.1838       7.754931  122.8872 3.155304  121.5920 3.188915  1.295242       4.486103 
1 1 1 21 10 15 o 82.61487 3.485946  68.67961       4.071339  66.56316       8.142678  70.79606       8.142678  81.33395 5.005707  83.89578 4.852853  -2.561836      6.971892 
1 1 1 21 10 16 o 56.19123 5.269492  34.34789       3.715904  18.61184       7.431809  50.08393       7.431809  41.87872 9.126440  70.50374 5.270507  -28.62502      10.53898 
1 1 1 21 10 17 o 138.3239 2.173289  191.9345       4.249056  199.2371       8.498112  184.6320       8.498112  140.9636 3.014294  135.6843 3.131576  5.279312       4.346577 
1 1 1 21 10 18 o 109.0170 2.599072  119.3613       4.006714  121.2031       8.013429  117.5195       8.013429  109.8617 3.647051  108.1723 3.704012  1.689468       5.198143 
1 1 1 21 10 19 f 182.3488 2.075824  333.8175       5.347671  316.4658       10.69534  351.1691       10.69534  177.5909 3.011230  187.1066 2.858088  -9.515656      4.151647 
1 1 1 21 10 20 o 154.7874 2.561687  240.8876       5.606169  234.6513       11.21234  247.1238       11.21234  152.7729 3.669609  156.8018 3.575321  -4.028900      5.123374 
1 1 1 21 10 21 o 63.14930 5.543560  43.36299       4.442930  61.49015       8.885859  25.23584       8.885859  77.82414 5.708935  48.47446 9.504330  29.34969       11.08712 
1 1 1 21 10 22 o 34.71628 7.395650  12.13324       4.329836  4.200588       8.659673  20.06589       8.659673  26.60841 10.67824  42.82415 10.23513  -16.21574      14.79130 
1 1 1 21 10 23 o 204.5646 2.059836  421.2382       5.945447  453.9220       11.89089  388.5544       11.89089  212.5533 2.797157  196.5760 3.024503  15.97726       4.119673 
1 1 1 21 10 24 o 99.85699 3.187580  101.1534       4.491398  93.44691       8.982796  108.8599       8.982796  95.99825 4.678625  103.7157 4.330488  -7.717484      6.375159 
1 1 1 21 10 25 o 91.40219 3.436230  85.72430       4.378305  102.0743       8.756610  69.37432       8.756610  100.3462 4.363201  82.45822 5.309725  17.88795       6.872459 
1 1 1 21 10 26 o 47.40163 9.016374  24.65422       8.239614  24.65422       8.239614  ?              ?         47.40163 9.016374  ?        ?         ?              ?        
1 1 1 21 10 27 o 23.99641 10.07265  2.197231       8.174990  2.197231       8.174990  ?              ?         23.99641 10.07265  ?        ?         ?              ?        
1 1 1 21 10 28 o 22.53539 9.810761  0.9693664E-01  8.271927  0.9693664E-01  8.271927  ?              ?         22.53539 9.810761  ?        ?         ?              ?        
1 1 1 21 10 29 f 39.89041 15.82387  18.70877       18.77340  18.70877       18.77340  ?              ?         39.89041 15.82387  ?        ?         ?              ?        
1 1 1 21 11 0  o 108.8358 4.619762  119.2967       10.01679  119.2967       10.01679  119.2967       10.01679  108.8358 4.619762  108.8358 4.619762  0.000000       0.000000 
1 1 1 21 11 1  o 95.13780 2.127864  90.71654       2.859631  95.74109       5.719262  85.69199       5.719262  97.77847 2.924602  92.49714 3.091589  5.281326       4.255728 
1 1 1 21 11 2  o 34.96607 5.926523  12.60176       3.134285  6.171633       6.268569  19.03189       6.268569  26.49642 9.403471  43.43572 7.215916  -16.93930      11.85305 
1 1 1 21 11 3  o 107.2901 2.184776  115.3708       3.312002  121.0092       6.624004  109.7323       6.624004  109.9177 3.013164  104.6624 3.164463  5.255371       4.369551 
1 1 1 21 11 4  o 218.1657 1.671218  476.5890       5.153798  493.5691       10.30760  459.6089       10.30760  222.0573 2.320932  214.2742 2.405235  7.783081       3.342436 
1 1 1 21 11 5  o 171.5477 1.731571  294.6227       4.200588  290.6161       8.401175  298.6295       8.401175  170.3799 2.465425  172.7155 2.432085  -2.335632      3.463143 
1 1 1 21 11 6  o 155.7746 1.767431  242.9394       3.893622  243.1494       7.787243  242.7294       7.787243  155.8420 2.498442  155.7071 2.500606  0.1348419      3.534861 
1 1 1 21 11 7  o 92.45424 2.424273  85.72430       3.166597  81.32984       6.333194  90.11876       6.333194  90.07767 3.515407  94.83080 3.339207  -4.753128      4.848546 
1 1 1 21 11 8  o 59.88664 4.039936  36.73899       3.328158  27.01301       6.656316  46.46496       6.656316  51.76632 6.429196  68.00697 4.893849  -16.24065      8.079871 
1 1 1 21 11 9  o 101.3673 2.457672  103.0275       3.522031  99.97398       7.044063  106.0810       7.044063  99.86118 3.526927  102.8735 3.423653  -3.012314      4.915345 
1 1 1 21 11 10 o 55.01429 4.573836  30.55120       3.554343  28.85481       7.108687  32.24759       7.108687  53.47252 6.647047  56.55606 6.284637  -3.083546      9.147672 
1 1 1 21 11 11 o 80.27814 3.044102  65.27068       3.408938  52.95972       6.817877  77.58163       6.817877  72.61045 4.694832  87.94582 3.876180  -15.33537      6.088203 
1 1 1 21 11 12 o 57.78195 4.337116  34.08938       3.473563  26.36677       6.947125  41.81200       6.947125  51.09940 6.797659  64.46450 5.388334  -13.36510      8.674232 
1 1 1 21 11 13 o 39.41853 6.736633  16.56001       3.812841  22.36005       7.625682  10.75997       7.625682  46.19344 8.575328  32.64362 10.39195  13.54982       13.47327 
1 1 1 21 11 14 o 67.36989 4.167392  45.86719       3.958246  41.74738       7.916492  49.98699       7.916492  64.31229 6.154728  70.42749 5.620315  -6.115204      8.334784 
1 1 1 21 11 15 o 106.5020 2.671808  114.1914       4.006714  126.4054       8.013429  101.9773       8.013429  112.2361 3.569897  100.7678 3.976186  11.46835       5.343615 
1 1 1 21 11 16 o 97.19563 3.056115  94.98175       4.200588  93.89929       8.401175  96.06421       8.401175  96.63878 4.346690  97.75247 4.297168  -1.113693      6.112231 
1 1 1 21 11 17 o 81.19836 3.448039  66.43391       3.958246  64.55981       7.916492  68.30801       7.916492  80.04433 4.945067  82.35239 4.806474  -2.308060      6.896077 
1 1 1 21 11 18 o 52.16718 6.045848  31.03588       4.022871  12.02014       8.045741  50.05162       8.045741  34.00272 10.65328  70.33163 5.719860  -36.32892      12.09170 
1 1 1 21 11 19 o 191.7895 1.953889  368.9408       5.299203  373.8523       10.59841  364.0294       10.59841  193.0699 2.744707  190.5090 2.781602  2.560883       3.907778 
1 1 1 21 11 20 o 161.4006 2.428014  261.8905       5.541545  257.7868       11.08309  265.9942       11.08309  160.1293 3.460668  162.6719 3.406578  -2.542542      4.856027 
1 1 1 21 11 21 o 60.91849 4.114424  37.90223       3.522031  42.74906       7.044063  33.05539       7.044063  64.89662 5.427141  56.94036 6.185474  7.956261       8.228848 
1 1 1 21 11 22 o 121.3448 2.855009  148.6523       4.895300  141.6891       9.790600  155.6156       9.790600  118.4756 4.131906  124.2140 3.941021  -5.738434      5.710017 
1 1 1 21 11 23 o 72.95269 4.603961  54.63995       4.749896  54.38146       9.499791  54.89845       9.499791  72.77552 6.526777  73.12986 6.495152  -0.3543396     9.207922 
1 1 1 21 11 24 o 113.7630 3.265465  131.3814       5.250735  136.3575       10.50147  126.4054       10.50147  115.9500 4.528447  111.5759 4.705975  4.374084       6.530930 
1 1 1 21 11 25 o 85.82922 3.863988  75.48133       4.685271  79.35880       9.370542  71.60387       9.370542  88.08805 5.318850  83.57040 5.606377  4.517654       7.727977 
1 1 1 21 11 26 o 34.59747 13.75594  10.46916       14.21737  10.46916       14.21737  ?              ?         34.59747 13.75594  ?        ?         ?              ?        
1 1 1 21 11 27 o 50.31902 16.59972  33.28158       19.38733  33.28158       19.38733  ?              ?         50.31902 16.59972  ?        ?         ?              ?        
1 1 1 21 11 28 o 84.02818 13.09359  83.49476       22.00462  83.49476       22.00462  ?              ?         84.02818 13.09359  ?        ?         ?              ?        
1 1 1 21 11 29 o 71.09338 12.75727  61.49015       17.48091  61.49015       17.48091  ?              ?         71.09338 12.75727  ?        ?         ?              ?        
1 1 1 21 12 0  o 38.00604 12.06573  18.35334       8.045741  18.35334       8.045741  18.35334       8.045741  38.00604 12.06573  38.00604 12.06573  0.000000       0.000000 
1 1 1 21 12 1  f 82.18118 2.669656  67.72640       3.101973  69.43894       6.203945  66.01385       6.203945  83.22311 3.727298  81.13924 3.823024  2.083862       5.339313 
1 1 1 21 12 2  o 86.80445 2.633549  75.82062       3.215065  66.66010       6.430130  84.98112       6.430130  81.52792 3.943514  92.08098 3.491563  -10.55305      5.267097 
1 1 1 21 12 3  o 81.36221 2.927520  66.51469       3.360470  61.23165       6.720941  71.79774       6.720941  78.11559 4.301920  84.60883 3.971772  -6.493248      5.855040 
1 1 1 21 12 4  o 47.67947 4.458231  22.90936       3.005036  23.62023       6.010072  22.19849       6.010072  48.42493 6.205556  46.93400 6.402686  1.490932       8.916463 
1 1 1 21 12 5  o 184.8066 1.793227  342.0248       4.685271  332.2665       9.370542  351.7831       9.370542  182.1665 2.571972  187.4467 2.499521  -5.280258      3.586454 
1 1 1 21 12 6  o 207.1252 1.699275  429.5747       4.976081  417.7323       9.952163  441.4171       9.952163  204.2664 2.436074  209.9839 2.369743  -5.717514      3.398550 
1 1 1 21 12 7  o 62.20318 3.382410  39.03315       2.956567  33.99245       5.913135  44.07386       5.913135  58.15137 5.084261  66.25498 4.462408  -8.103611      6.764821 
1 1 1 21 12 8  o 81.33621 2.893396  66.38544       3.328158  66.66010       6.656316  66.11079       6.656316  81.50504 4.083377  81.16737 4.100365  0.3376694      5.786792 
1 1 1 21 12 9  o 176.5021 1.905708  312.2975       4.749896  292.8133       9.499791  331.7818       9.499791  170.9826 2.778000  182.0217 2.609522  -11.03912      3.811415 
1 1 1 21 12 10 o 205.9301 1.797590  424.6633       5.234579  417.7000       10.46916  431.6266       10.46916  204.2395 2.562962  207.6208 2.521220  -3.381393      3.595181 
1 1 1 21 12 11 o 107.7127 2.473718  116.4048       3.764373  110.3785       7.528745  122.4310       7.528745  104.9153 3.588011  110.5101 3.406363  -5.594734      4.947436 
1 1 1 21 12 12 o 90.34355 2.797129  81.95993       3.570500  85.98280       7.140999  77.93706       7.140999  92.56998 3.857082  88.11712 4.051993  4.452858       5.594259 
1 1 1 21 12 13 o 112.0325 2.675985  126.0984       4.232900  117.8427       8.465800  134.3542       8.465800  108.3480 3.906764  115.7171 3.657974  -7.369087      5.351970 
1 1 1 21 12 14 o 68.48719 3.680908  47.48280       3.538188  54.15527       7.076375  40.81033       7.076375  73.35852 4.823144  63.61586 5.561800  9.742657       7.361817 
1 1 1 21 12 15 o 178.1673 2.085302  318.3723       5.250735  331.8141       10.50147  304.9304       10.50147  181.9396 2.885977  174.3951 3.010827  7.544525       4.170605 
1 1 1 21 12 16 o 79.10256 3.466223  63.04113       3.877466  62.45951       7.754931  63.62275       7.754931  78.73492 4.924709  79.47020 4.879144  -0.7352753     6.932446 
1 1 1 21 12 17 o 59.34899 4.812860  35.80193       4.039027  35.15569       8.078053  36.44818       8.078053  58.80455 6.868562  59.89344 6.743689  -1.088890      9.625720 
1 1 1 21 12 18 o 175.8706 2.059216  310.3265       5.121486  307.4507       10.24297  313.2023       10.24297  175.0530 2.925677  176.6882 2.898602  -1.635162      4.118432 
1 1 1 21 12 19 o 43.59607 6.087407  20.16282       3.667436  15.80067       7.334872  24.52497       7.334872  38.26033 9.594328  48.93181 7.494995  -10.67148      12.17481 
1 1 1 21 12 20 o 128.4249 2.766515  166.1817       5.024549  166.3756       10.04910  165.9879       10.04910  128.5004 3.910143  128.3494 3.914742  0.1509552      5.533031 
1 1 1 21 12 21 f 148.7686 2.548699  223.2451       5.347671  242.0831       10.69534  204.4071       10.69534  155.0999 3.447887  142.4373 3.754404  12.66264       5.097399 
1 1 1 21 12 22 o 85.26170 3.854092  74.31809       4.620646  83.30089       9.241293  65.33529       9.241293  90.52948 5.104025  79.99392 5.776247  10.53556       7.708184 
1 1 1 21 12 23 o 109.0380 2.514623  119.8945       3.877466  118.6504       7.754931  121.1385       7.754931  108.4676 3.574770  109.6085 3.537560  -1.140900      5.029246 
1 1 1 21 12 24 o 60.03218 13.95163  42.52287       16.44692  42.52287       16.44692  ?              ?         60.03218 13.95163  ?        ?         ?              ?        
1 1 1 21 12 25 o 75.72089 11.54299  63.84894       17.48091  63.84894       17.48091  ?              ?         75.72089 11.54299  ?        ?         ?              ?        
1 1 1 21 12 26 o 27.93542 12.58120  -2.681914      14.79899  -2.681914      14.79899  ?              ?         27.93542 12.58120  ?        ?         ?              ?        
1 1 1 21 12 27 o 128.1198 7.578704  173.6781       19.41964  173.6781       19.41964  ?              ?         128.1198 7.578704  ?        ?         ?              ?        
1 1 1 21 12 28 o 29.92615 14.07558  -10.43684      21.87537  -10.43684      21.87537  ?              ?         29.92615 14.07558  ?        ?         ?              ?        
1 1 1 21 12 29 o 34.25478 14.84415  8.821234       18.77340  8.821234       18.77340  ?              ?         34.25478 14.84415  ?        ?         ?              ?        
1 1 1 21 13 0  o 317.1804 3.836789  1007.915       24.33110  1007.915       24.33110  1007.915       24.33110  317.1804 3.836789  317.1804 3.836789  0.000000       0.000000 
1 1 1 21 13 1  o 154.8056 1.825637  240.2090       3.990559  255.7189       7.981117  224.6991       7.981117  159.8150 2.496986  149.7961 2.663994  10.01892       3.651274 
1 1 1 21 13 2  o 248.2629 1.713739  617.5187       6.010072  583.6555       12.02014  651.3820       12.02014  241.4429 2.489232  255.0829 2.356125  -13.64006      3.427477 
1 1 1 21 13 3  o 46.52749 5.374124  23.29711       3.263534  13.37726       6.527067  33.21696       6.527067  35.60476 9.124434  57.45023 5.680628  -21.84547      10.74825 
1 1 1 21 13 4  o 219.8234 1.830691  484.1178       5.686950  462.5493       11.37390  505.6861       11.37390  214.9175 2.646108  224.7292 2.530579  -9.811691      3.661382 
1 1 1 21 13 5  o 198.7526 1.644125  395.5015       4.620646  387.9404       9.241293  403.0626       9.241293  196.8504 2.347288  200.6547 2.302785  -3.804245      3.288249 
1 1 1 21 13 6  o 112.0574 2.447958  125.9207       3.877466  130.4444       7.754931  121.3970       7.754931  114.0758 3.399025  110.0389 3.523723  4.036949       4.895916 
1 1 1 21 13 7  o 73.31065 3.201048  54.04218       3.312002  58.00043       6.624004  50.08393       6.624004  76.01029 4.357307  70.61101 4.690490  5.399284       6.402095 
1 1 1 21 13 8  o 109.2081 2.376535  119.6037       3.667436  125.1452       7.334872  114.0621       7.334872  111.7453 3.281960  106.6710 3.438082  5.074295       4.753070 
1 1 1 21 13 9  o 125.8744 2.272609  158.9599       4.039027  148.5715       8.078053  169.3483       8.078053  121.7479 3.317533  130.0009 3.106923  -8.252960      4.545217 
1 1 1 21 13 10 o 152.5424 1.880092  233.0842       4.055182  228.1242       8.110365  238.0441       8.110365  150.9166 2.687036  154.1681 2.630364  -3.251511      3.760184 
1 1 1 21 13 11 o 123.8842 2.334270  153.9192       4.087495  159.6223       8.174990  148.2161       8.174990  126.1860 3.239262  121.5824 3.361913  4.603577       4.668541 
1 1 1 21 13 12 o 73.37851 3.636386  54.30068       3.764373  49.95468       7.528745  58.64667       7.528745  70.41716 5.345818  76.33987 4.931071  -5.922707      7.272773 
1 1 1 21 13 13 o 59.71844 4.588917  36.35124       3.828998  29.95342       7.657995  42.74906       7.657995  54.36179 7.043546  65.07509 5.883968  -10.71330      9.177834 
1 1 1 21 13 14 o 201.6251 1.864388  407.3924       5.315359  399.3790       10.63072  415.4058       10.63072  199.6379 2.662500  203.6123 2.610529  -3.974411      3.728776 
1 1 1 21 13 15 o 73.21378 4.196979  54.31683       4.329836  59.58372       8.659673  49.04994       8.659673  76.81070 5.637023  69.61684 6.219524  7.193855       8.393957 
1 1 1 21 13 16 o 39.88801 6.619053  16.80235       4.022871  7.173312       8.045741  26.43139       8.045741  28.92430 10.61432  50.85172 7.910982  -21.92742      13.23811 
1 1 1 21 13 17 o 130.4245 2.380247  171.1578       4.378305  156.6173       8.756610  185.6983       8.756610  124.8503 3.506845  135.9988 3.219369  -11.14859      4.760494 
1 1 1 21 13 18 o 58.08078 4.742292  34.83257       3.812841  42.87830       7.625682  26.78683       7.625682  65.00712 5.865268  51.15444 7.453588  13.85268       9.484584 
1 1 1 21 13 19 o 55.57253 5.577828  32.79690       4.135963  23.84641       8.271927  41.74738       8.271927  47.18086 9.090586  63.96421 6.466060  -16.78335      11.15566 
1 1 1 21 13 20 o 72.58006 4.427239  53.79984       4.539866  56.48175       9.079732  51.11792       9.079732  74.42761 6.099707  70.73250 6.418360  3.695114       8.854478 
1 1 1 21 13 21 o 112.9947 2.426496  128.6026       3.877466  127.9240       7.754931  129.2812       7.754931  112.6944 3.440690  113.2950 3.422452  -0.6005173     4.852992 
1 1 1 21 13 22 o 103.8129 3.230545  112.7050       4.507554  73.12254       9.015107  152.2875       9.015107  84.74856 5.318738  122.8772 3.668340  -38.12865      6.461091 
1 1 1 21 13 23 o 31.78357 13.84896  1.486362       16.51154  1.486362       16.51154  ?              ?         31.78357 13.84896  ?        ?         ?              ?        
1 1 1 21 13 24 f 99.48613 6.398386  102.3651       12.73101  102.3651       12.73101  ?              ?         99.48613 6.398386  ?        ?         ?              ?        
1 1 1 21 13 25 o 54.36868 15.59055  37.28830       17.83634  37.28830       17.83634  ?              ?         54.36868 15.59055  ?        ?         ?              ?        
1 1 1 21 13 26 o 33.07932 14.62471  2.584977       19.06421  2.584977       19.06421  ?              ?         33.07932 14.62471  ?        ?         ?              ?        
1 1 1 21 13 27 o 124.6438 6.934573  163.6614       17.28703  163.6614       17.28703  ?              ?         124.6438 6.934573  ?        ?         ?              ?        
1 1 1 21 14 0  o 124.9172 4.083617  156.8112       10.17835  156.8112       10.17835  156.8112       10.17835  124.9172 4.083617  124.9172 4.083617  0.000000       0.000000 
1 1 1 21 14 1  o 174.3031 1.802493  304.2356       4.442930  300.5359       8.885859  307.9354       8.885859  173.2418 2.564583  175.3644 2.533542  -2.122589      3.604986 
1 1 1 21 14 2  o 114.4907 2.217669  131.4461       3.586656  124.2405       7.173312  138.6517       7.173312  111.3439 3.221242  117.6375 3.048905  -6.293648      4.435338 
1 1 1 21 14 3  o 112.8922 2.047637  127.8110       3.263534  119.1998       6.527067  136.4222       6.527067  109.0782 2.991920  116.7061 2.796370  -7.627815      4.095274 
1 1 1 21 14 4  o 123.5985 1.978375  153.0307       3.457407  149.5086       6.914814  156.5527       6.914814  122.1738 2.829910  125.0233 2.765409  -2.849571      3.956751 
1 1 1 21 14 5  o 189.4505 1.857313  359.4249       4.976081  356.8238       9.952163  362.0260       9.952163  188.7640 2.636138  190.1370 2.617103  -1.372971      3.714627 
1 1 1 21 14 6  o 127.8892 2.027820  163.8391       3.667436  165.4385       7.334872  162.2396       7.334872  128.5145 2.853714  127.2638 2.881759  1.250656       4.055641 
1 1 1 21 14 7  o 58.19109 5.336670  37.48217       3.780529  17.73941       7.561058  57.22493       7.561058  40.93793 9.423897  75.44424 5.011024  -34.50631      10.67334 
1 1 1 21 14 8  o 101.3264 2.629807  103.0598       3.764373  97.55057       7.528745  108.5690       7.528745  98.60789 3.817517  104.0450 3.618024  -5.437111      5.259614 
1 1 1 21 14 9  o 59.66267 4.415658  35.97965       3.715904  32.99077       7.431809  38.96853       7.431809  57.15785 6.501128  62.16748 5.977248  -5.009636      8.831317 
1 1 1 21 14 10 o 95.18330 2.781887  91.41125       3.715904  104.4008       7.431809  78.42174       7.431809  102.0067 3.642804  88.35988 4.205421  13.64684       5.563775 
1 1 1 21 14 11 o 253.5777 1.698498  644.0309       6.090852  649.7986       12.18170  638.2632       12.18170  254.7150 2.391243  252.4404 2.412788  2.274536       3.396997 
1 1 1 21 14 12 o 95.39275 2.910174  91.42741       3.925934  90.86195       7.851868  91.99288       7.851868  95.09636 4.128375  95.68913 4.102800  -0.5927734     5.820348 
1 1 1 21 14 13 o 124.3310 2.520579  155.2925       4.426773  146.6651       8.853546  163.9199       8.853546  120.8615 3.662684  127.8005 3.463816  -6.939034      5.041158 
1 1 1 21 14 14 o 54.35075 5.836430  33.73395       3.909778  54.31683       7.819556  13.15107       7.819556  73.37171 5.328727  35.32980 10.38558  38.04192       11.67286 
1 1 1 21 14 15 o 140.1293 2.120491  197.0560       4.200588  190.7067       8.401175  203.4054       8.401175  137.8638 3.046912  142.3948 2.949958  -4.531067      4.240982 
1 1 1 21 14 16 o 85.74759 3.260388  75.06127       3.877466  91.79900       7.754931  58.32355       7.754931  95.50747 4.059856  75.98770 5.102754  19.51977       6.520777 
1 1 1 21 14 17 o 20.80403 6.375456  -2.003357      3.635124  -6.817877      7.270248  2.811163       7.270248  17.63364 8.256883  23.97441 9.716463  -6.340771      12.75091 
1 1 1 21 14 18 o 26.55341 7.016190  3.425096       4.022871  11.43852       8.045741  -4.588334      8.045741  33.14320 10.68683  19.96362 9.093922  13.17959       14.03238 
1 1 1 21 14 19 o 49.53632 6.031444  26.49602       4.006714  34.89719       8.013429  18.09484       8.013429  58.35476 6.866131  40.71788 9.918141  17.63689       12.06289 
1 1 1 21 14 20 o 93.16862 3.349606  88.21235       4.394461  78.90643       8.788922  97.51826       8.788922  88.17449 4.983824  98.16274 4.476710  -9.988251      6.699211 
1 1 1 21 14 21 o 76.40879 4.472764  61.34474       4.636803  41.97356       9.273605  80.71590       9.273605  63.73278 7.275381  89.08480 5.204931  -25.35202      8.945528 
1 1 1 21 14 22 o 34.50639 14.22691  7.690307       15.86530  7.690307       15.86530  ?              ?         34.50639 14.22691  ?        ?         ?              ?        
1 1 1 21 14 23 o 72.49614 10.58560  57.35418       15.34830  57.35418       15.34830  ?              ?         72.49614 10.58560  ?        ?         ?              ?        
1 1 1 21 14 24 o 118.3913 7.082462  146.2774       16.77004  146.2774       16.77004  ?              ?         118.3913 7.082462  ?        ?         ?              ?        
1 1 1 21 14 25 o 79.86305 9.690057  69.60050       15.47755  69.60050       15.47755  ?              ?         79.86305 9.690057  ?        ?         ?              ?        
1 1 1 21 14 26 o 51.70572 16.27098  35.44650       18.74108  35.44650       18.74108  ?              ?         51.70572 16.27098  ?        ?         ?              ?        
1 1 1 21 14 27 o 47.55617 16.82952  31.50441       20.06589  31.50441       20.06589  ?              ?         47.55617 16.82952  ?        ?         ?              ?        
1 1 1 21 15 0  o 135.0294 3.919806  183.0810       10.56609  183.0810       10.56609  183.0810       10.56609  135.0294 3.919806  135.0294 3.919806  0.000000       0.000000 
1 1 1 21 15 1  o 287.6931 1.945936  829.0345       7.916492  842.0239       15.83298  816.0449       15.83298  289.9506 2.730290  285.4355 2.773478  4.515076       3.891872 
1 1 1 21 15 2  o 90.31463 3.048937  81.89531       3.893622  83.55938       7.787243  80.23123       7.787243  91.23590 4.267642  89.39336 4.355606  1.842545       6.097875 
1 1 1 21 15 3  o 173.5235 1.764409  301.5052       4.329836  302.3131       8.659673  300.6974       8.659673  173.7563 2.491902  173.2908 2.498596  0.4655151      3.528819 
1 1 1 21 15 4  o 128.2305 2.176185  164.8892       3.942090  173.7751       7.884180  156.0034       7.884180  131.6953 2.993341  124.7657 3.159594  6.929588       4.352369 
1 1 1 21 15 5  o 198.1242 1.689678  393.0619       4.733739  386.0340       9.467479  400.0898       9.467479  196.3506 2.410861  199.8978 2.368079  -3.547226      3.379356 
1 1 1 21 15 6  o 110.1267 2.406899  121.6070       3.748217  119.6844       7.496434  123.5296       7.496434  109.2538 3.430742  110.9996 3.376783  -1.745796      4.813798 
1 1 1 21 15 7  o 208.9228 1.722452  437.1035       5.089174  437.9598       10.17835  436.2472       10.17835  209.1277 2.433525  208.7178 2.438303  0.4098511      3.444904 
1 1 1 21 15 8  o 112.0220 2.428747  125.9207       3.845154  120.6538       7.690307  131.1876       7.690307  109.6712 3.506075  114.3728 3.361946  -4.701668      4.857494 
1 1 1 21 15 9  o 115.5367 2.275710  133.9180       3.715904  139.5241       7.431809  128.3118       7.431809  117.9628 3.150064  113.1105 3.285198  4.852280       4.551421 
1 1 1 21 15 10 o 43.33507 6.331244  19.87201       3.748217  19.90433       7.496434  19.83970       7.496434  43.37283 8.947348  43.29730 8.960112  0.7553482E-01  12.66249 
1 1 1 21 15 11 o 101.0883 2.699068  103.1406       3.828998  117.7780       7.657995  88.50315       7.657995  108.3282 3.534627  93.84834 4.079985  14.47987       5.398135 
1 1 1 21 15 12 f 68.15121 4.176661  47.20814       3.990559  54.28452       7.981117  40.13177       7.981117  73.34288 5.440962  62.95954 6.338291  10.38334       8.353323 
1 1 1 21 15 13 f 50.64054 6.029717  27.20688       4.103651  19.45195       8.207302  34.96181       8.207302  42.62329 9.822784  58.65779 6.995918  -16.03450      12.05943 
1 1 1 21 15 14 o 210.3049 2.075881  443.8406       6.171633  429.6879       12.34327  457.9933       12.34327  206.9401 2.982329  213.6697 2.888398  -6.729645      4.151762 
1 1 1 21 15 15 o 68.51849 4.023722  48.46833       3.780529  35.02644       7.561058  61.91020       7.561058  58.70954 6.439377  78.32744 4.826571  -19.61790      8.047444 
1 1 1 21 15 16 o 33.17738 6.769625  10.98615       3.748217  3.231221       7.496434  18.74108       7.496434  24.60769 9.910317  41.74708 9.224797  -17.13939      13.53925 
1 1 1 21 15 17 o 100.4834 2.798406  101.7835       3.974402  105.7256       7.948804  97.84138       7.948804  102.4450 3.879549  98.52184 4.034032  3.923126       5.596813 
1 1 1 21 15 18 o 80.57031 3.805776  67.69409       4.152120  45.65716       8.304239  89.73102       8.304239  66.89472 6.206947  94.24590 4.405624  -27.35117      7.611551 
1 1 1 21 15 19 o 70.44681 3.439183  50.34243       3.425095  48.79144       6.850189  51.89342       6.850189  69.34599 4.939139  71.54763 4.787153  -2.201637      6.878366 
1 1 1 21 15 20 o 63.39553 5.399209  42.52287       4.669115  54.96308       9.338230  30.08267       9.338230  73.20712 6.377953  53.58395 8.713643  19.62316       10.79842 
1 1 1 21 15 21 o 65.77177 9.088640  45.75409       11.95552  45.75409       11.95552  ?              ?         65.77177 9.088640  ?        ?         ?              ?        
1 1 1 21 15 22 f 35.98609 14.29746  11.30927       15.34830  11.30927       15.34830  ?              ?         35.98609 14.29746  ?        ?         ?              ?        
1 1 1 21 15 23 o 78.24693 10.44768  66.98322       16.34998  66.98322       16.34998  ?              ?         78.24693 10.44768  ?        ?         ?              ?        
1 1 1 21 15 24 o 44.19564 15.47724  23.94335       16.93160  23.94335       16.93160  ?              ?         44.19564 15.47724  ?        ?         ?              ?        
1 1 1 21 15 25 o 52.27481 16.45277  36.25430       19.16114  36.25430       19.16114  ?              ?         52.27481 16.45277  ?        ?         ?              ?        
1 1 1 21 15 26 o 107.4458 8.300160  124.8867       17.83634  124.8867       17.83634  ?              ?         107.4458 8.300160  ?        ?         ?              ?        
1 1 1 21 16 0  f 99.54162 5.273709  100.2325       10.43684  100.2325       10.43684  100.2325       10.43684  99.54162 5.273709  99.54162 5.273709  0.000000       0.000000 
1 1 1 21 16 1  o 126.8654 2.170229  161.3026       3.893622  162.5628       7.787243  160.0424       7.787243  127.3620 3.057129  126.3687 3.081160  0.9933243      4.340459 
1 1 1 21 16 2  o 240.1437 1.684092  577.4677       5.719262  582.4276       11.43852  572.5078       11.43852  241.1764 2.371402  239.1110 2.391885  2.065399       3.368184 
1 1 1 21 16 3  o 122.6007 2.283035  150.6880       3.958246  152.2552       7.916492  149.1209       7.916492  123.2398 3.211824  121.9616 3.245486  1.278236       4.566069 
1 1 1 21 16 4  o 101.4877 2.685567  103.5283       3.845154  111.8003       7.690307  95.25640       7.690307  105.5630 3.642518  97.41238 3.947294  8.150665       5.371133 
1 1 1 21 16 5  o 140.6676 2.006475  198.3162       3.990559  193.1947       7.981117  203.4377       7.981117  138.8472 2.874065  142.4880 2.800627  -3.640839      4.012949 
1 1 1 21 16 6  o 25.00888 6.192514  0.9532106      3.522031  -10.43684      7.044063  12.34327       7.044063  15.76096 7.586700  34.25680 9.789327  -18.49584      12.38503 
1 1 1 21 16 7  f 81.79028 2.992515  67.27402       3.457407  70.98994       6.914814  63.55812       6.914814  84.06189 4.112930  79.51867 4.347919  4.543221       5.985031 
1 1 1 21 16 8  o 136.4368 2.102963  186.6838       4.055182  194.2287       8.110365  179.1389       8.110365  139.2018 2.913170  133.6718 3.033686  5.529953       4.205925 
1 1 1 21 16 9  o 180.9604 1.856049  328.1305       4.749896  326.5149       9.499791  329.7462       9.499791  180.5141 2.631316  181.4068 2.618366  -0.8927917     3.712097 
1 1 1 21 16 10 o 122.7352 2.654273  151.3504       4.604490  157.2312       9.208981  145.4696       9.208981  125.1310 3.679737  120.3395 3.826250  4.791466       5.308545 
1 1 1 21 16 11 o 109.9662 2.503061  122.7218       3.828998  97.38901       7.657995  148.0546       7.657995  98.44781 3.889368  121.4847 3.151836  -23.03687      5.006122 
1 1 1 21 16 12 o 64.35754 4.969163  43.78305       4.249056  26.94839       8.498112  60.61771       8.498112  51.27853 8.286227  77.43656 5.487144  -26.15803      9.938326 
1 1 1 21 16 13 o 187.9804 2.048059  354.5135       5.444608  352.8817       10.88922  356.1452       10.88922  187.5464 2.903073  188.4144 2.889699  -0.8680267     4.096119 
1 1 1 21 16 14 o 70.36163 4.119933  50.40705       4.071339  57.12799       8.142678  43.68612       8.142678  75.13764 5.418508  65.58563 6.207669  9.552010       8.239865 
1 1 1 21 16 15 o 16.26153 5.538428  -11.11540      3.780529  -12.24633      7.561058  -9.984474      7.561058  15.82442 7.667076  16.69863 7.994542  -0.8742113     11.07686 
1 1 1 21 16 16 o 33.31941 6.137092  10.71150       3.586656  22.03693       7.173312  -0.6139321     7.173312  45.54516 8.171399  21.09365 9.158812  24.45151       12.27418 
1 1 1 21 16 17 o 134.4608 2.397294  181.9662       4.556022  174.9383       9.112044  188.9941       9.112044  131.8474 3.455526  137.0742 3.323765  -5.226746      4.794588 
1 1 1 21 16 18 o 82.93990 3.292929  70.08520       3.828998  59.61604       7.657995  80.55435       7.657995  76.62861 4.996825  89.25119 4.290136  -12.62258      6.585858 
1 1 1 21 16 19 o 150.3507 2.304188  227.6880       4.895300  217.0735       9.790600  238.3026       9.790600  146.8208 3.334201  153.8806 3.181232  -7.059860      4.608377 
1 1 1 21 16 20 o 24.64082 6.791534  2.956568       3.699748  8.627361       7.399497  -2.714226      7.399497  29.40581 10.23797  19.87584 8.926579  9.529968       13.58307 
1 1 1 21 16 21 o 77.36742 10.27410  64.85061       15.89761  64.85061       15.89761  ?              ?         77.36742 10.27410  ?        ?         ?              ?        
1 1 1 21 16 22 f 34.15277 14.20543  7.851868       16.02686  7.851868       16.02686  ?              ?         34.15277 14.20543  ?        ?         ?              ?        
1 1 1 21 16 23 o 55.46394 15.50941  39.06547       17.86865  39.06547       17.86865  ?              ?         55.46394 15.50941  ?        ?         ?              ?        
1 1 1 21 16 24 o 27.01025 12.51372  -7.561058      16.09148  -7.561058      16.09148  ?              ?         27.01025 12.51372  ?        ?         ?              ?        
1 1 1 21 16 25 o 76.03210 11.11326  66.14310       16.89929  66.14310       16.89929  ?              ?         76.03210 11.11326  ?        ?         ?              ?        
1 1 1 21 16 26 o 65.26112 14.75310  55.80319       18.80571  55.80319       18.80571  ?              ?         65.26112 14.75310  ?        ?         ?              ?        
1 1 1 21 17 0  o 16.08728 10.87452  -3.651280      9.887537  -3.651280      9.887537  -3.651280      9.887537  16.08728 10.87452  16.08728 10.87452  0.000000       0.000000 
1 1 1 21 17 1  o 190.6229 1.684057  363.9324       4.539866  362.1876       9.079732  365.6773       9.079732  190.1652 2.387327  191.0806 2.375891  -0.9153290     3.368114 
1 1 1 21 17 2  o 187.1151 1.807361  350.7653       4.782208  345.2560       9.564416  356.2744       9.564416  185.6430 2.576024  188.5873 2.535806  -2.944305      3.614722 
1 1 1 21 17 3  o 145.6219 2.071244  212.5659       4.265213  215.5548       8.530425  209.5770       8.530425  146.6481 2.908467  144.5957 2.949751  2.052490       4.142489 
1 1 1 21 17 4  o 247.2341 1.698789  612.9304       5.929292  571.1830       11.85858  654.6777       11.85858  238.7912 2.483044  255.6770 2.319056  -16.88577      3.397577 
1 1 1 21 17 5  o 142.6527 1.906091  203.9224       3.845154  206.4427       7.690307  201.4020       7.690307  143.5361 2.678875  141.7693 2.712260  1.766769       3.812181 
1 1 1 21 17 6  o 194.6676 1.685912  379.8301       4.636803  399.1851       9.273605  360.4750       9.273605  199.6389 2.322595  189.6963 2.444330  9.942612       3.371824 
1 1 1 21 17 7  o 55.29192 5.473428  31.90831       4.087495  24.78347       8.174990  39.03315       8.174990  48.51557 8.744431  62.06826 6.585483  -13.55270      10.94686 
1 1 1 21 17 8  o 205.7845 1.893074  424.4210       5.509233  426.5535       11.01847  422.2883       11.01847  206.3027 2.670461  205.2664 2.683943  1.036331       3.786147 
1 1 1 21 17 9  o 120.3383 2.656522  145.7604       4.507554  132.8678       9.015107  158.6530       9.015107  114.9815 3.920243  125.6951 3.586102  -10.71360      5.313044 
1 1 1 21 17 10 o 84.90491 3.513059  72.92867       4.200588  65.30298       8.401175  80.55435       8.401175  80.41419 5.223690  89.39563 4.698874  -8.981438      7.026119 
1 1 1 21 17 11 o 35.73907 7.070313  13.15107       4.071339  21.06756       8.142678  5.234579       8.142678  44.33861 9.461199  27.13952 10.50919  17.19909       14.14063 
1 1 1 21 17 12 o 108.3007 2.996871  118.1496       4.588334  121.8171       9.176668  114.4822       9.176668  109.9939 4.171446  106.6075 4.303950  3.386345       5.993742 
1 1 1 21 17 13 o 27.29702 7.602766  4.911456       4.313681  5.493076       8.627361  4.329836       8.627361  27.77853 10.80489  26.81551 10.69872  0.9630203      15.20553 
1 1 1 21 17 14 o 136.9690 2.103155  188.4771       4.071339  180.8192       8.142678  196.1351       8.142678  134.1735 3.034384  139.7645 2.912999  -5.591049      4.206311 
1 1 1 21 17 15 o 19.80897 6.316053  -3.699748      3.780529  -1.098615      7.561058  -6.300881      7.561058  21.31567 9.328906  18.30227 8.517137  3.013403       12.63211 
1 1 1 21 17 16 o 77.00435 3.308468  60.00378       3.602812  59.42216       7.205624  60.58540       7.205624  76.62669 4.701771  77.38200 4.655878  -0.7553101     6.616937 
1 1 1 21 17 17 o 49.97868 5.844269  26.80298       3.942090  20.25976       7.884180  33.34620       7.884180  43.06313 9.413477  56.89422 6.928806  -13.83109      11.68854 
1 1 1 21 17 18 o 98.34886 2.747629  98.06756       3.796685  85.30424       7.593370  110.8309       7.593370  91.86005 4.133119  104.8377 3.621490  -12.97761      5.495258 
1 1 1 21 17 19 o 33.94280 9.578910  12.63408       6.785565  12.63408       6.785565  ?              ?         33.94280 9.578910  ?        ?         ?              ?        
1 1 1 21 17 20 o 127.7806 5.188852  171.6909       9.241293  203.8254       18.48259  139.5564       18.48259  140.3547 6.584242  115.2065 8.021502  25.14818       10.37770 
1 1 1 21 17 21 o 61.34097 12.91647  44.13849       15.34830  44.13849       15.34830  ?              ?         61.34097 12.91647  ?        ?         ?              ?        
1 1 1 21 17 22 o 43.33826 15.24662  22.65086       16.44692  22.65086       16.44692  ?              ?         43.33826 15.24662  ?        ?         ?              ?        
1 1 1 21 17 23 o 34.07312 13.79610  10.01679       14.63743  10.01679       14.63743  ?              ?         34.07312 13.79610  ?        ?         ?              ?        
1 1 1 21 17 24 o 37.34420 15.34231  13.86194       18.38565  13.86194       18.38565  ?              ?         37.34420 15.34231  ?        ?         ?              ?        
1 1 1 21 17 25 o 39.07211 15.38042  18.32102       17.61016  18.32102       17.61016  ?              ?         39.07211 15.38042  ?        ?         ?              ?        
1 1 1 21 18 0  o 106.9660 5.498424  115.8393       11.69702  115.8393       11.69702  115.8393       11.69702  106.9660 5.498424  106.9660 5.498424  0.000000       0.000000 
1 1 1 21 18 1  o 54.15145 5.207263  30.80969       3.748217  21.97231       7.496434  39.64709       7.496434  45.67625 8.523022  62.62664 5.985020  -16.95039      10.41453 
1 1 1 21 18 2  o 52.96207 5.203691  28.53168       3.893622  27.07763       7.787243  29.98573       7.787243  51.58934 7.547338  54.33479 7.165983  -2.745453      10.40738 
1 1 1 21 18 3  o 167.0088 2.018565  279.6784       4.766051  271.5519       9.532103  287.8049       9.532103  164.5758 2.895961  169.4417 2.812797  -4.865921      4.037130 
1 1 1 21 18 4  o 137.3431 2.204302  189.2042       4.281368  190.7067       8.562737  187.7017       8.562737  137.8901 3.104914  136.7961 3.129745  1.093979       4.408605 
1 1 1 21 18 5  o 69.70621 4.114703  49.87390       3.958246  37.48217       7.916492  62.26563       7.916492  60.81766 6.508383  78.59475 5.036273  -17.77709      8.229405 
1 1 1 21 18 6  o 100.3829 2.913468  102.1066       4.087495  119.9753       8.174990  84.23795       8.174990  109.2832 3.740279  91.48267 4.468053  17.80049       5.826936 
1 1 1 21 18 7  o 112.4194 2.680357  127.2617       4.249056  138.3609       8.498112  116.1624       8.498112  117.3559 3.620656  107.4829 3.953240  9.873077       5.360715 
1 1 1 21 18 8  o 130.0208 2.461291  169.8815       4.523710  164.0168       9.047421  175.7461       9.047421  127.7655 3.540635  132.2760 3.419901  -4.510551      4.922583 
1 1 1 21 18 9  o 116.7916 2.637051  137.6662       4.329836  120.5246       8.659673  154.8078       8.659673  109.4531 3.955884  124.1302 3.488142  -14.67711      5.274102 
1 1 1 21 18 10 o 119.0319 2.585582  142.5777       4.345993  133.6433       8.691985  151.5120       8.691985  115.2790 3.769978  122.7848 3.539520  -7.505821      5.171164 
1 1 1 21 18 11 o 23.20508 6.883345  1.098615       3.845154  2.908099       7.690307  -0.7108687     7.690307  24.56758 9.979187  21.84258 9.483542  2.725004       13.76669 
1 1 1 21 18 12 o 110.9711 2.751687  124.1112       4.313681  130.7675       8.627361  117.4549       8.627361  113.9702 3.784920  107.9720 3.995186  5.998245       5.503374 
1 1 1 21 18 13 o 45.44765 6.290574  22.42468       3.925934  30.47042       7.851868  14.37893       7.851868  54.48532 7.205490  36.40998 10.31340  18.07534       12.58115 
1 1 1 21 18 14 o 73.71304 3.868061  55.41545       4.006714  62.49182       8.013429  48.33907       8.013429  78.51299 5.103251  68.91309 5.814156  9.599892       7.736121 
1 1 1 21 18 15 o 135.7205 2.435697  185.6337       4.669115  174.9383       9.338230  196.3290       9.338230  131.7803 3.543106  139.6607 3.343184  -7.880417      4.871394 
1 1 1 21 18 16 o 46.85843 5.958418  24.20185       3.732061  34.18633       7.464121  14.21737       7.464121  57.71410 6.466464  36.00276 10.00979  21.71133       11.91684 
1 1 1 21 18 17 o 108.2622 2.712224  118.3596       4.152120  116.3563       8.304239  120.3630       8.304239  107.3370 3.868304  109.1874 3.802746  -1.850464      5.424449 
1 1 1 21 18 18 o 38.60543 6.765747  16.49538       3.699748  19.09652       7.399497  13.89425       7.399497  41.74081 9.115347  35.47004 10.00059  6.270767       13.53149 
1 1 1 21 18 19 o 89.16734 3.380265  81.53988       4.216744  68.04952       8.433488  95.03022       8.433488  81.60272 5.167406  96.73196 4.359204  -15.12924      6.760529 
1 1 1 21 18 20 o 33.06076 13.99312  5.880823       15.99454  5.880823       15.99454  ?              ?         33.06076 13.99312  ?        ?         ?              ?        
1 1 1 21 18 21 o 102.6578 7.805960  111.4125       16.02686  111.4125       16.02686  ?              ?         102.6578 7.805960  ?        ?         ?              ?        
1 1 1 21 18 22 o 50.49215 13.60915  31.34285       14.05581  31.34285       14.05581  ?              ?         50.49215 13.60915  ?        ?         ?              ?        
1 1 1 21 18 23 o 39.82455 16.12609  17.73941       20.00126  17.73941       20.00126  ?              ?         39.82455 16.12609  ?        ?         ?              ?        
1 1 1 21 18 24 o 64.23992 13.22876  51.24717       16.41460  51.24717       16.41460  ?              ?         64.23992 13.22876  ?        ?         ?              ?        
1 1 1 21 19 0  f 43.34867 13.21507  23.78179       9.984474  23.78179       9.984474  23.78179       9.984474  43.34867 13.21507  43.34867 13.21507  0.000000       0.000000 
1 1 1 21 19 1  o 39.05719 6.183429  16.28536       3.570500  24.97734       7.140999  7.593370       7.140999  49.52193 7.209937  28.59244 10.04769  20.92949       12.36686 
1 1 1 21 19 2  o 70.13375 3.828320  49.71234       3.796685  48.88838       7.593370  50.53630       7.593370  69.54633 5.459217  70.72117 5.368527  -1.174835      7.656640 
1 1 1 21 19 3  o 103.0140 2.828326  106.7596       4.119807  108.8599       8.239614  104.6593       8.239614  104.0334 3.960080  101.9946 4.039241  2.038841       5.656651 
1 1 1 21 19 4  o 29.50992 6.463708  4.232900       4.039027  18.54721       8.078053  -10.08141      8.078053  41.50457 9.863689  17.51528 8.356177  23.98929       12.92742 
1 1 1 21 19 5  o 101.8470 2.887118  104.4977       4.152120  111.0894       8.304239  97.90601       8.304239  105.0831 3.951274  98.61090 4.210609  6.472153       5.774236 
1 1 1 21 19 6  o 195.6769 1.880684  384.0468       5.202266  396.6970       10.40453  371.3966       10.40453  198.9093 2.615396  192.4444 2.703256  6.464844       3.761369 
1 1 1 21 19 7  o 75.98335 4.040476  58.58204       4.329836  53.63828       8.659673  63.52581       8.659673  72.73016 5.953289  79.23654 5.464444  -6.506378      8.080953 
1 1 1 21 19 8  o 115.9770 2.846807  135.4205       4.669115  136.4868       9.338230  134.3542       9.338230  116.4367 4.010003  115.5173 4.041919  0.9194183      5.693614 
1 1 1 21 19 9  o 90.84330 3.542169  83.76942       4.523710  73.38103       9.047421  94.15779       9.047421  85.12556 5.314162  96.56104 4.684819  -11.43549      7.084338 
1 1 1 21 19 10 o 34.74527 6.986904  8.934327       4.814519  -8.110365      9.629039  25.97902       9.629039  20.54054 9.579144  48.94999 10.17385  -28.40945      13.97381 
1 1 1 21 19 11 o 58.53323 5.627707  36.56127       4.362149  47.46664       8.724298  25.65590       8.724298  68.18774 6.397263  48.87872 9.260634  19.30902       11.25541 
1 1 1 21 19 12 o 53.18165 5.668288  30.43811       3.974402  20.45363       7.948804  40.42258       7.948804  43.44302 9.413762  62.92027 6.316569  -19.47725      11.33658 
1 1 1 21 19 13 o 33.29858 7.227898  10.59841       4.249056  1.680235       8.498112  19.51658       8.498112  24.43748 10.26434  42.15969 10.17906  -17.72222      14.45580 
1 1 1 21 19 14 o 34.64013 7.003973  12.56945       3.958246  20.19513       7.916492  4.943769       7.916492  42.97499 9.465812  26.30527 10.32574  16.66973       14.00795 
1 1 1 21 19 15 o 20.04285 6.316799  -3.683592      3.780529  -8.821234      7.561058  1.454050       7.561058  17.06504 8.122782  23.02066 9.676167  -5.955622      12.63360 
1 1 1 21 19 16 o 33.80100 6.300052  10.54994       3.925934  -2.972723      7.851868  24.07260       7.851868  20.38917 9.174394  47.21283 8.636732  -26.82367      12.60010 
1 1 1 21 19 17 o 61.83730 4.310451  39.43705       3.748217  44.13849       7.496434  34.73563       7.496434  65.63875 5.710372  58.03585 6.458451  7.602894       8.620902 
1 1 1 21 19 18 o 45.23436 8.155553  22.16618       7.108687  22.16618       7.108687  ?              ?         45.23436 8.155553  ?        ?         ?              ?        
1 1 1 21 19 19 o 60.48985 5.181505  37.44986       6.268569  37.44986       6.268569  ?              ?         60.48985 5.181505  ?        ?         ?              ?        
1 1 1 21 19 20 o 65.40600 11.68505  49.30844       14.73437  49.30844       14.73437  ?              ?         65.40600 11.68505  ?        ?         ?              ?        
1 1 1 21 19 21 o 36.29693 14.79520  11.92321       16.96391  11.92321       16.96391  ?              ?         36.29693 14.79520  ?        ?         ?              ?        
1 1 1 21 19 22 o 61.31976 15.20524  49.14688       18.57952  49.14688       18.57952  ?              ?         61.31976 15.20524  ?        ?         ?              ?        
1 1 1 21 19 23 o 34.67008 14.67158  10.17835       17.57784  10.17835       17.57784  ?              ?         34.67008 14.67158  ?        ?         ?              ?        
1 1 1 21 20 0  o 76.38744 7.492236  60.65002       11.24465  60.65002       11.24465  60.65002       11.24465  76.38744 7.492236  76.38744 7.492236  0.000000       0.000000 
1 1 1 21 20 1  o 98.72662 2.959500  98.34222       4.119807  107.0181       8.239614  89.66639       8.239614  103.1205 3.995139  94.33275 4.367314  8.787743       5.919001 
1 1 1 21 20 2  o 47.49046 5.977960  26.09211       4.055182  47.95132       8.110365  4.232900       8.110365  68.76456 5.897200  26.21637 10.40034  42.54818       11.95592 
1 1 1 21 20 3  o 43.71046 7.069862  20.69597       4.297524  17.09316       8.595049  24.29879       8.595049  39.72493 10.61287  47.69598 9.343380  -7.971050      14.13972 
1 1 1 21 20 4  o 37.39436 6.332254  14.58896       3.748217  4.717583       7.496434  24.46035       7.496434  25.93927 10.07546  48.84944 7.672998  -22.91017      12.66451 
1 1 1 21 20 5  o 90.44582 3.224075  82.81619       4.103651  92.18674       8.207302  73.44566       8.207302  95.62601 4.291355  85.26562 4.812786  10.36039       6.448149 
1 1 1 21 20 6  o 106.0244 2.837348  113.3351       4.249056  106.8565       8.498112  119.8137       8.498112  102.9692 4.126533  109.0796 3.895371  -6.110481      5.674697 
1 1 1 21 20 7  o 102.2067 3.409130  105.6286       4.927613  105.9194       9.855226  105.3378       9.855226  102.3489 4.814522  102.0644 4.827944  0.2845306      6.818260 
1 1 1 21 20 8  o 135.0182 2.470667  183.4203       4.717583  184.0504       9.435166  182.7902       9.435166  135.2515 3.488007  134.7849 3.500084  0.4666595      4.941334 
1 1 1 21 20 9  o 21.20901 6.757867  -5.670794      4.475242  -12.27864      8.950483  0.9370542      8.950483  17.89817 8.599918  24.51984 10.42672  -6.621668      13.51573 
1 1 1 21 20 10 o 35.46868 6.708252  9.677506       4.717583  28.01469       9.435166  -8.659673      9.435166  50.96080 9.608919  19.97656 9.363294  30.98424       13.41650 
1 1 1 21 20 11 o 120.4371 2.866936  146.5036       4.879144  139.7826       9.758288  153.2245       9.758288  117.6469 4.147279  123.2273 3.959466  -5.580444      5.733873 
1 1 1 21 20 12 o 24.77862 7.054793  1.292488       4.168275  -5.880823      8.336551  8.465800       8.336551  19.60020 9.052464  29.95704 10.82282  -10.35683      14.10959 
1 1 1 21 20 13 o 42.07400 6.246948  19.46811       4.152120  3.069660       8.304239  35.86656       8.304239  25.17308 10.32129  58.97493 7.040483  -33.80185      12.49390 
1 1 1 21 20 15 o 34.02670 11.17660  12.44020       8.788922  12.44020       8.788922  ?              ?         34.02670 11.17660  ?        ?         ?              ?        
1 1 1 21 20 16 o 25.58977 10.13510  4.652959       7.690307  4.652959       7.690307  ?              ?         25.58977 10.13510  ?        ?         ?              ?        
1 1 1 21 20 17 f 58.18923 5.267996  35.93118       4.232900  44.46161       8.465800  27.40076       8.465800  65.51913 6.460557  50.85933 8.322761  14.65980       10.53599 
1 1 1 21 20 18 o 20.50728 9.038461  -1.033991      7.205624  -1.033991      7.205624  ?              ?         20.50728 9.038461  ?        ?         ?              ?        
1 1 1 21 20 19 o 23.04561 8.745073  4.459085       5.557701  4.459085       5.557701  ?              ?         23.04561 8.745073  ?        ?         ?              ?        
1 1 1 21 20 20 o 78.63009 10.97209  69.43894       17.25472  69.43894       17.25472  ?              ?         78.63009 10.97209  ?        ?         ?              ?        
1 1 1 21 20 21 o 35.27727 14.12129  12.60176       15.08980  12.60176       15.08980  ?              ?         35.27727 14.12129  ?        ?         ?              ?        
1 1 1 21 20 22 o 54.71709 14.06745  38.87159       15.47755  38.87159       15.47755  ?              ?         54.71709 14.06745  ?        ?         ?              ?        
1 1 1 21 21 0  o 29.80657 15.79282  13.86194       12.50483  13.86194       12.50483  13.86194       12.50483  29.80657 15.79282  29.80657 15.79282  0.000000       0.000000 
1 1 1 21 21 1  o 43.43508 6.659018  20.38901       3.974402  20.74444       7.948804  20.03357       7.948804  43.83850 9.343055  43.03165 9.490912  0.8068466      13.31804 
1 1 1 21 21 2  f 38.93102 7.185371  16.51154       4.022871  14.21737       8.045741  18.80571       8.045741  36.26658 10.49444  41.59545 9.817581  -5.328865      14.37074 
1 1 1 21 21 3  o 23.38002 7.044880  0.3392783      4.135963  2.617289       8.271927  -1.938733      8.271927  24.95665 10.27836  21.80340 9.637250  3.153250       14.08976 
1 1 1 21 21 4  o 38.06497 7.373049  15.75220       4.168275  19.80739       8.336551  11.69702       8.336551  42.64098 9.947904  33.48896 10.88516  9.152023       14.74610 
1 1 1 21 21 5  o 98.61673 3.023600  98.18066       4.216744  97.32439       8.433488  99.03693       8.433488  98.18259 4.294798  99.05087 4.257150  -0.8682785     6.047199 
1 1 1 21 21 6  o 117.7047 2.908925  139.9927       4.830676  151.0273       9.661352  128.9581       9.661352  122.3921 3.946885  113.0173 4.274281  9.374840       5.817850 
1 1 1 21 21 7  f 48.32072 6.780496  26.36677       4.992237  48.01595       9.984474  4.717583       9.984474  68.32163 7.306964  28.31980 11.42404  40.00183       13.56099 
1 1 1 21 21 8  o 42.12924 7.668031  19.61351       4.830676  27.75619       9.661352  11.47084       9.661352  50.53774 9.911884  33.72074 11.70254  16.81700       15.33606 
1 1 1 21 21 9  o 87.88567 3.841931  78.74486       4.766051  73.25179       9.532103  84.23795       9.532103  84.76054 5.622961  91.01080 5.236798  -6.250252      7.683862 
1 1 1 21 21 10 o 149.0930 2.761595  224.5861       5.816198  212.3559       11.63240  236.8162       11.63240  144.9915 4.011406  153.1945 3.796609  -8.203049      5.523190 
1 1 1 21 21 11 o 80.88095 3.679463  66.62779       4.200588  71.31306       8.401175  61.94251       8.401175  83.77734 5.013990  77.98455 5.386436  5.792793       7.358926 
1 1 1 21 21 12 o 87.16295 3.292581  77.14541       4.055182  73.51028       8.110365  80.78053       8.110365  85.07771 4.766446  89.24820 4.543714  -4.170494      6.585161 
1 1 1 21 21 13 o 29.71729 6.922403  8.239614       3.715904  14.63743       7.431809  1.841796       7.431809  36.36600 9.938098  23.06859 9.639132  13.29741       13.84481 
1 1 1 21 21 14 o 79.63024 3.963132  65.02834       4.459085  68.11415       8.918171  61.94251       8.918171  81.56783 5.466721  77.69265 5.739392  3.875183       7.926264 
1 1 1 21 21 15 o 97.76059 3.615113  97.95448       4.976081  87.59841       9.952163  108.3105       9.952163  92.46394 5.381645  103.0572 4.828464  -10.59328      7.230226 
1 1 1 21 21 16 o 50.78225 8.271764  27.33613       8.401175  27.33613       8.401175  ?              ?         50.78225 8.271764  ?        ?         ?              ?        
1 1 1 21 21 17 o 35.91750 10.91319  14.66974       8.530425  14.66974       8.530425  ?              ?         35.91750 10.91319  ?        ?         ?              ?        
1 1 1 21 21 18 o 85.89217 3.623400  75.96602       4.378305  67.24172       8.756610  84.69032       8.756610  80.81353 5.417787  90.97080 4.812869  -10.15727      7.246801 
1 1 1 21 21 19 o 75.32164 9.823866  62.65338       14.79899  62.65338       14.79899  ?              ?         75.32164 9.823866  ?        ?         ?              ?        
1 1 1 21 21 20 o 79.30921 9.492903  69.66513       15.05749  69.66513       15.05749  ?              ?         79.30921 9.492903  ?        ?         ?              ?        
1 1 1 21 21 21 o 59.24941 15.79535  48.50064       19.06421  48.50064       19.06421  ?              ?         59.24941 15.79535  ?        ?         ?              ?        
1 1 1 21 22 0  o 21.21245 13.66393  1.971045       12.92488  1.971045       12.92488  1.971045       12.92488  21.21245 13.66393  21.21245 13.66393  0.000000       0.000000 
1 1 1 21 22 1  o 104.2875 3.023450  109.8615       4.459085  110.4108       8.918171  109.3122       8.918171  104.5509 4.264992  104.0241 4.286588  0.5267181      6.046900 
1 1 1 21 22 2  f 70.72764 4.236067  51.42489       4.184432  60.55309       8.368864  42.29669       8.368864  77.18070 5.421603  64.27457 6.510244  12.90613       8.472134 
1 1 1 21 22 3  o 76.89471 4.130603  60.69849       4.442930  70.79606       8.885859  50.60093       8.885859  83.46055 5.323389  70.32887 6.317361  13.13168       8.261206 
1 1 1 21 22 4  o 123.4707 2.794971  153.9031       4.879144  149.8964       9.758288  157.9098       9.758288  121.8481 4.004283  125.0932 3.900407  -3.245079      5.589943 
1 1 1 21 22 5  o 25.29057 10.86277  0.6462443      9.887537  0.6462443      9.887537  ?              ?         25.29057 10.86277  ?        ?         ?              ?        
1 1 1 21 22 6  o 19.75951 6.464513  -7.254092      4.362149  -11.95552      8.724298  -2.552665      8.724298  17.60722 8.467529  21.91179 9.770398  -4.304567      12.92903 
1 1 1 21 22 7  o 106.1099 3.305490  114.1429       4.959925  112.5758       9.919850  115.7100       9.919850  105.3714 4.707088  106.8483 4.642025  -1.476913      6.610981 
1 1 1 21 22 8  o 91.55594 3.708568  85.33656       4.798364  89.02015       9.596727  81.65296       9.596727  93.56760 5.128232  89.54427 5.358650  4.023331       7.417135 
1 1 1 21 22 9  o 141.4400 2.645619  202.1614       5.283047  215.5548       10.56609  188.7680       10.56609  146.1747 3.614201  136.7054 3.864550  9.469315       5.291237 
1 1 1 21 22 10 o 29.41987 11.42075  6.947125       9.629039  6.947125       9.629039  ?              ?         29.41987 11.42075  ?        ?         ?              ?        
1 1 1 21 22 11 o 64.06551 5.538385  43.02371       4.992237  38.22535       9.984474  47.82208       9.984474  60.32061 8.276172  67.81039 7.362053  -7.489784      11.07677 
1 1 1 21 22 12 o 40.32038 11.39575  18.54721       9.596727  18.54721       9.596727  ?              ?         40.32038 11.39575  ?        ?         ?              ?        
1 1 1 21 22 13 o 125.0776 2.685282  158.3622       4.749896  158.5560       9.499791  158.1683       9.499791  125.1551 3.795209  125.0001 3.799915  0.1549988      5.370564 
1 1 1 21 22 14 o 175.9507 2.111266  312.1037       5.250735  300.5036       10.50147  323.7038       10.50147  172.6543 3.041185  179.2471 2.929328  -6.592819      4.222531 
1 1 1 21 22 15 o 101.9647 3.174637  106.0002       4.572178  100.0386       9.144357  111.9618       9.144357  99.04129 4.616436  104.8880 4.359104  -5.846733      6.349274 
1 1 1 21 22 16 o 102.5904 3.418911  107.7128       4.959925  106.1779       9.919850  109.2476       9.919850  101.8424 4.870196  103.3385 4.799689  -1.496071      6.837823 
1 1 1 21 22 17 o 87.18304 3.670410  78.79333       4.459085  93.86698       8.918171  63.71968       8.918171  95.82787 4.653224  78.53822 5.677600  17.28966       7.340820 
1 1 1 21 22 18 o 27.32723 10.10121  7.334872       7.302560  7.334872       7.302560  ?              ?         27.32723 10.10121  ?        ?         ?              ?        
1 1 1 21 22 19 o 30.98588 13.90102  1.260176       17.90097  1.260176       17.90097  ?              ?         30.98588 13.90102  ?        ?         ?              ?        
1 1 1 21 22 21 o 53.20231 14.86108  40.13177       16.41460  40.13177       16.41460  ?              ?         53.20231 14.86108  ?        ?         ?              ?        
1 1 1 21 23 0  o 28.53583 15.37984  12.82795       12.02014  12.82795       12.02014  12.82795       12.02014  28.53583 15.37984  28.53583 15.37984  0.000000       0.000000 
1 1 1 21 23 1  o 116.2856 2.861613  136.7130       4.701427  143.5955       9.402855  129.8305       9.402855  119.2449 3.942666  113.3263 4.148577  5.918610       5.723225 
1 1 1 21 23 2  o 77.74771 4.273451  62.87957       4.572178  46.59421       9.144357  79.16492       9.144357  67.27451 6.796301  88.22092 5.182647  -20.94640      8.546903 
1 1 1 21 23 3  o 74.38335 4.965560  58.17814       5.056861  74.41503       10.11372  41.94125       10.11372  85.29768 5.928486  63.46902 7.967448  21.82866       9.931121 
1 1 1 21 23 4  o 62.66904 5.896777  42.58750       4.846832  28.66093       9.693664  56.51406       9.693664  51.20685 9.815303  74.13124 6.538177  -22.92439      11.79355 
1 1 1 21 23 5  o 25.15863 10.71174  1.324801       9.467479  1.324801       9.467479  ?              ?         25.15863 10.71174  ?        ?         ?              ?        
1 1 1 21 23 6  o 62.49237 5.038686  40.74570       4.394461  33.41083       8.788922  48.08057       8.788922  56.62376 7.760808  68.36098 6.428318  -11.73723      10.07737 
1 1 1 21 23 7  o 25.48431 10.45692  3.295846       8.530425  3.295846       8.530425  ?              ?         25.48431 10.45692  ?        ?         ?              ?        
1 1 1 21 23 8  o 89.10758 4.180963  81.49141       5.266891  83.91483       10.53378  79.06799       10.53378  90.46741 5.821865  87.74776 6.002308  2.719650       8.361926 
1 1 1 21 23 9  o 51.45715 8.414452  27.98238       8.659673  27.98238       8.659673  ?              ?         51.45715 8.414452  ?        ?         ?              ?        
1 1 1 21 23 10 o 103.1831 3.412768  110.3624       4.846832  81.78221       9.693664  138.9425       9.693664  89.33382 5.425529  117.0323 4.141448  -27.69849      6.825536 
1 1 1 21 23 11 o 61.06055 8.043584  39.35628       9.822913  39.35628       9.822913  ?              ?         61.06055 8.043584  ?        ?         ?              ?        
1 1 1 21 23 12 o 96.26778 3.708514  95.20794       5.024549  84.69032       10.04910  105.7256       10.04910  90.80509 5.533335  101.7305 4.939080  -10.92538      7.417028 
1 1 1 21 23 13 o 74.86121 4.222481  58.12967       4.442930  65.30298       8.885859  50.95636       8.885859  79.65228 5.577907  70.07013 6.340690  9.582146       8.444963 
1 1 1 21 23 14 o 34.99974 11.60002  13.82963       9.467479  13.82963       9.467479  ?              ?         34.99974 11.60002  ?        ?         ?              ?        
1 1 1 21 23 15 o 82.66922 4.323469  71.31306       5.008393  60.61771       10.01679  82.00840       10.01679  76.20047 6.572654  89.13798 5.618697  -12.93751      8.646938 
1 1 1 21 23 16 o 37.67800 10.90936  16.64079       8.691985  16.64079       8.691985  ?              ?         37.67800 10.90936  ?        ?         ?              ?        
1 1 1 21 23 17 o 35.25673 11.50062  14.54050       9.305918  14.54050       9.305918  ?              ?         35.25673 11.50062  ?        ?         ?              ?        
1 1 1 21 23 18 o 26.01117 10.06394  6.107008       7.464121  6.107008       7.464121  ?              ?         26.01117 10.06394  ?        ?         ?              ?        
1 1 1 21 23 19 o 34.56310 13.74092  13.34494       14.18506  13.34494       14.18506  ?              ?         34.56310 13.74092  ?        ?         ?              ?        
1 1 1 21 24 0  o 28.58094 15.74287  12.98951       12.82795  12.98951       12.82795  12.98951       12.82795  28.58094 15.74287  28.58094 15.74287  0.000000       0.000000 
1 1 1 21 24 1  o 42.51079 9.871952  20.06589       8.239614  20.06589       8.239614  ?              ?         42.51079 9.871952  ?        ?         ?              ?        
1 1 1 21 24 2  o 64.44897 5.436296  43.44377       4.943769  40.22871       9.887537  46.65884       9.887537  61.95471 7.979650  66.94324 7.385015  -4.988537      10.87259 
1 1 1 21 24 3  o 20.30308 9.202901  -3.489719      8.045741  -3.489719      8.045741  ?              ?         20.30308 9.202901  ?        ?         ?              ?        
1 1 1 21 24 4  o 62.29703 6.042811  42.11897       5.024549  31.11666       10.04910  53.12128       10.04910  53.09936 9.832161  71.49470 7.027864  -18.39534      12.08562 
1 1 1 21 24 5  o 32.83870 11.79430  10.98615       9.887537  10.98615       9.887537  ?              ?         32.83870 11.79430  ?        ?         ?              ?        
1 1 1 21 24 6  o 24.55841 10.59044  0.7431809      9.467479  0.7431809      9.467479  ?              ?         24.55841 10.59044  ?        ?         ?              ?        
1 1 1 21 24 7  f 61.83866 7.811741  40.22871       9.661352  40.22871       9.661352  ?              ?         61.83866 7.811741  ?        ?         ?              ?        
1 1 1 21 24 8  o 34.90819 11.73777  13.37726       9.693664  13.37726       9.693664  ?              ?         34.90819 11.73777  ?        ?         ?              ?        
1 1 1 21 24 9  o 44.75038 10.40491  22.68317       9.144357  22.68317       9.144357  ?              ?         44.75038 10.40491  ?        ?         ?              ?        
1 1 1 21 24 10 o 41.74174 11.10484  20.09820       9.435166  20.09820       9.435166  ?              ?         41.74174 11.10484  ?        ?         ?              ?        
1 1 1 21 24 11 o 51.57326 10.35782  30.14730       10.30760  30.14730       10.30760  ?              ?         51.57326 10.35782  ?        ?         ?              ?        
1 1 1 21 24 12 o 33.51446 12.31036  11.79396       10.82459  11.79396       10.82459  ?              ?         33.51446 12.31036  ?        ?         ?              ?        
1 1 1 21 24 13 o 95.68344 4.252854  94.99790       5.751574  98.55226       11.50315  91.44357       11.50315  97.54078 5.896585  93.82610 6.130036  3.714684       8.505708 
1 1 1 21 24 14 o 41.57979 11.53271  20.64750       9.919850  20.64750       9.919850  ?              ?         41.57979 11.53271  ?        ?         ?              ?        
1 1 1 21 24 15 o 26.62258 11.08995  4.200588       9.790600  4.200588       9.790600  ?              ?         26.62258 11.08995  ?        ?         ?              ?        
1 1 1 21 24 16 o 72.34170 7.101910  55.83551       10.27528  55.83551       10.27528  ?              ?         72.34170 7.101910  ?        ?         ?              ?        
1 1 1 21 24 17 o 47.77179 10.77427  27.20688       10.04910  27.20688       10.04910  ?              ?         47.77179 10.77427  ?        ?         ?              ?        
1 1 1 21 24 18 o 55.27587 11.59430  38.09610       12.40789  38.09610       12.40789  ?              ?         55.27587 11.59430  ?        ?         ?              ?        
1 1 1 21 25 0  o 20.53416 13.77270  -2.294167      15.31599  -2.294167      15.31599  -2.294167      15.31599  20.53416 13.77270  20.53416 13.77270  0.000000       0.000000 
1 1 1 21 25 1  o 50.00140 10.56893  28.24088       10.24297  28.24088       10.24297  ?              ?         50.00140 10.56893  ?        ?         ?              ?        
1 1 1 21 25 2  o 31.69462 11.89852  9.596727       10.21066  9.596727       10.21066  ?              ?         31.69462 11.89852  ?        ?         ?              ?        
1 1 1 21 25 3  o 106.8991 3.551113  116.8571       5.363828  122.3664       10.72766  111.3479       10.72766  109.4759 4.899551  104.3222 5.141597  5.153679       7.102226 
1 1 1 21 25 4  o 26.81463 11.36254  2.617289       10.56609  2.617289       10.56609  ?              ?         26.81463 11.36254  ?        ?         ?              ?        
1 1 1 21 25 5  f 35.84431 11.98939  14.34662       10.11372  14.34662       10.11372  ?              ?         35.84431 11.98939  ?        ?         ?              ?        
1 1 1 21 25 6  o 33.34806 11.88168  11.76165       10.01679  11.76165       10.01679  ?              ?         33.34806 11.88168  ?        ?         ?              ?        
1 1 1 21 25 7  o 42.43261 10.90726  20.77675       9.305918  20.77675       9.305918  ?              ?         42.43261 10.90726  ?        ?         ?              ?        
1 1 1 21 25 8  o 37.02491 11.06734  15.76836       8.821234  15.76836       8.821234  ?              ?         37.02491 11.06734  ?        ?         ?              ?        
1 1 1 21 25 9  f 43.95288 11.59410  22.71549       10.33991  22.71549       10.33991  ?              ?         43.95288 11.59410  ?        ?         ?              ?        
1 1 1 21 25 10 o 68.24524 7.622900  49.34075       10.40453  49.34075       10.40453  ?              ?         68.24524 7.622900  ?        ?         ?              ?        
1 1 1 21 25 11 o 25.91087 10.78270  3.683592       9.241293  3.683592       9.241293  ?              ?         25.91087 10.78270  ?        ?         ?              ?        
1 1 1 21 25 12 o 35.90206 12.29201  15.08980       10.63072  15.08980       10.63072  ?              ?         35.90206 12.29201  ?        ?         ?              ?        
1 1 1 21 25 13 o 27.06307 11.19062  4.814519       9.855226  4.814519       9.855226  ?              ?         27.06307 11.19062  ?        ?         ?              ?        
1 1 1 21 25 14 o 90.06677 6.206521  85.30424       11.18003  85.30424       11.18003  ?              ?         90.06677 6.206521  ?        ?         ?              ?        
1 1 1 21 25 15 o 30.49761 12.06610  9.047421       10.88922  9.047421       10.88922  ?              ?         30.49761 12.06610  ?        ?         ?              ?        
1 1 1 21 25 16 o 27.80936 11.32110  6.850189       9.919850  6.850189       9.919850  ?              ?         27.80936 11.32110  ?        ?         ?              ?        
1 1 1 21 25 17 o 72.01257 6.573491  55.28620       9.467479  55.28620       9.467479  ?              ?         72.01257 6.573491  ?        ?         ?              ?        
1 1 1 21 26 0  f 21.67302 14.45549  -0.6462443     16.34998  -0.6462443     16.34998  -0.6462443     16.34998  21.67302 14.45549  21.67302 14.45549  0.000000       0.000000 
1 1 1 21 26 1  o 40.25645 12.52536  19.19345       11.14771  19.19345       11.14771  ?              ?         40.25645 12.52536  ?        ?         ?              ?        
1 1 1 21 26 2  o 85.48528 4.637059  76.35376       5.590013  69.98826       11.18003  82.71927       11.18003  81.76212 6.836923  89.20844 6.266238  -7.446320      9.274117 
1 1 1 21 26 3  o 29.53338 12.28499  5.363828       11.98783  5.363828       11.98783  ?              ?         29.53338 12.28499  ?        ?         ?              ?        
1 1 1 21 26 4  o 91.20680 4.559278  87.48532       5.783886  69.98826       11.56777  104.9824       11.56777  81.61483 7.086808  100.7988 5.738052  -19.18394      9.118557 
1 1 1 21 26 5  o 47.07005 12.21780  26.39908       11.60008  26.39908       11.60008  ?              ?         47.07005 12.21780  ?        ?         ?              ?        
1 1 1 21 26 6  o 78.80063 4.729557  65.20604       5.234579  73.60722       10.46916  56.80487       10.46916  84.13128 6.221918  73.46997 7.124787  10.66131       9.459114 
1 1 1 21 26 7  o 39.22456 11.47182  18.12715       9.564416  18.12715       9.564416  ?              ?         39.22456 11.47182  ?        ?         ?              ?        
1 1 1 21 26 8  o 37.29920 12.08210  16.51154       10.27528  16.51154       10.27528  ?              ?         37.29920 12.08210  ?        ?         ?              ?        
1 1 1 21 26 9  o 34.03921 11.60003  13.28032       9.467479  13.28032       9.467479  ?              ?         34.03921 11.60003  ?        ?         ?              ?        
1 1 1 21 26 10 o 61.56606 7.925056  40.81033       9.758288  40.81033       9.758288  ?              ?         61.56606 7.925056  ?        ?         ?              ?        
1 1 1 21 26 11 o 25.48584 10.93021  2.520353       9.984474  2.520353       9.984474  ?              ?         25.48584 10.93021  ?        ?         ?              ?        
1 1 1 21 26 12 o 30.14294 12.13841  8.174990       11.24465  8.174990       11.24465  ?              ?         30.14294 12.13841  ?        ?         ?              ?        
1 1 1 21 26 13 o 29.82701 11.89606  8.595049       10.66303  8.595049       10.66303  ?              ?         29.82701 11.89606  ?        ?         ?              ?        
1 1 1 21 26 14 o 31.00484 12.29920  10.30760       11.34159  10.30760       11.34159  ?              ?         31.00484 12.29920  ?        ?         ?              ?        
1 1 1 21 26 15 o 42.45046 12.56373  23.16786       11.40621  23.16786       11.40621  ?              ?         42.45046 12.56373  ?        ?         ?              ?        
1 1 1 21 27 0  o 38.96598 19.43632  27.36844       18.25640  27.36844       18.25640  27.36844       18.25640  38.96598 19.43632  38.96598 19.43632  0.000000       0.000000 
1 1 1 21 27 1  o 49.61805 11.83789  29.59799       11.60008  29.59799       11.60008  ?              ?         49.61805 11.83789  ?        ?         ?              ?        
1 1 1 21 27 2  o 32.95908 13.03322  10.59841       12.69870  10.59841       12.69870  ?              ?         32.95908 13.03322  ?        ?         ?              ?        
1 1 1 21 27 3  o 23.03621 10.62580  -5.493076      11.43852  -5.493076      11.43852  ?              ?         23.03621 10.62580  ?        ?         ?              ?        
1 1 1 21 27 4  o 71.59140 7.988756  55.15695       11.43852  55.15695       11.43852  ?              ?         71.59140 7.988756  ?        ?         ?              ?        
1 1 1 21 27 5  o 60.38581 8.374255  39.55015       10.11372  39.55015       10.11372  ?              ?         60.38581 8.374255  ?        ?         ?              ?        
1 1 1 21 27 6  o 49.23181 10.63893  28.43475       10.17835  28.43475       10.17835  ?              ?         49.23181 10.63893  ?        ?         ?              ?        
1 1 1 21 27 7  o 70.03631 7.912388  53.08897       11.08309  53.08897       11.08309  ?              ?         70.03631 7.912388  ?        ?         ?              ?        
1 1 1 21 27 8  o 39.32116 12.36422  19.19345       10.82459  19.19345       10.82459  ?              ?         39.32116 12.36422  ?        ?         ?              ?        
1 1 1 21 27 9  o 53.64872 9.854438  33.21696       10.17835  33.21696       10.17835  ?              ?         53.64872 9.854438  ?        ?         ?              ?        
1 1 1 21 27 10 o 28.97429 12.08004  6.591691       11.63240  6.591691       11.63240  ?              ?         28.97429 12.08004  ?        ?         ?              ?        
1 1 1 21 27 11 o 41.60074 12.74349  22.87705       11.60008  22.87705       11.60008  ?              ?         41.60074 12.74349  ?        ?         ?              ?        
1 1 1 21 27 12 o 50.91487 11.18769  31.76291       11.08309  31.76291       11.08309  ?              ?         50.91487 11.18769  ?        ?         ?              ?        
1 1 1 21 28 0  o 32.81075 18.25259  20.00126       17.48091  20.00126       17.48091  20.00126       17.48091  32.81075 18.25259  32.81075 18.25259  0.000000       0.000000 
1 1 1 21 28 1  o 44.59028 13.11922  25.39740       12.47251  25.39740       12.47251  ?              ?         44.59028 13.11922  ?        ?         ?              ?        
1 1 1 21 28 2  o 25.69745 11.49940  -0.6462443     12.18170  -0.6462443     12.18170  ?              ?         25.69745 11.49940  ?        ?         ?              ?        
1 1 1 21 28 3  o 34.47181 12.39419  13.92656       10.92153  13.92656       10.92153  ?              ?         34.47181 12.39419  ?        ?         ?              ?        
1 1 1 21 28 4  o 59.58875 9.299650  39.80865       11.08309  39.80865       11.08309  ?              ?         59.58875 9.299650  ?        ?         ?              ?        
1 1 1 21 28 5  o 28.36626 11.63843  6.624004       10.56609  6.624004       10.56609  ?              ?         28.36626 11.63843  ?        ?         ?              ?        
1 1 1 21 28 6  o 89.49546 6.137827  84.91650       10.98615  84.91650       10.98615  ?              ?         89.49546 6.137827  ?        ?         ?              ?        
1 1 1 21 28 7  o 39.87792 12.41765  20.74444       10.95384  20.74444       10.95384  ?              ?         39.87792 12.41765  ?        ?         ?              ?        
1 1 1 21 28 8  o 31.97266 11.88886  11.85858       10.14603  11.85858       10.14603  ?              ?         31.97266 11.88886  ?        ?         ?              ?        
1 1 1 21 28 9  o 32.24884 12.50414  11.47084       11.53546  11.47084       11.53546  ?              ?         32.24884 12.50414  ?        ?         ?              ?        
1 1 1 21 29 1  o 37.03817 13.34454  17.48091       12.66639  17.48091       12.66639  ?              ?         37.03817 13.34454  ?        ?         ?              ?        
1 1 1 21 29 2  f 27.65626 11.92978  4.006714       12.02014  4.006714       12.02014  ?              ?         27.65626 11.92978  ?        ?         ?              ?        
1 1 1 22 0  0  o 42.00703 12.32205  21.71381       8.982796  21.71381       8.982796  21.71381       8.982796  42.00703 12.32205  42.00703 12.32205  0.000000       0.000000 
1 1 1 22 0  1  o 88.09728 4.760728  78.42174       8.336551  78.42174       8.336551  78.42174       8.336551  88.09728 4.760728  88.09728 4.760728  0.000000       0.000000 
1 1 1 22 0  2  o 290.1005 3.911130  843.0256       22.68317  843.0256       22.68317  843.0256       22.68317  290.1005 3.911130  290.1005 3.911130  0.000000       0.000000 
1 1 1 22 0  3  o 146.9499 3.434388  216.4918       10.08141  216.4918       10.08141  216.4918       10.08141  146.9499 3.434388  146.9499 3.434388  0.000000       0.000000 
1 1 1 22 0  4  o 55.57014 7.075566  32.47377       7.657995  32.47377       7.657995  32.47377       7.657995  55.57014 7.075566  55.57014 7.075566  0.000000       0.000000 
1 1 1 22 0  5  o 24.45874 12.87652  8.853546       8.271927  8.853546       8.271927  8.853546       8.271927  24.45874 12.87652  24.45874 12.87652  0.000000       0.000000 
1 1 1 22 0  6  o 112.1941 4.363184  126.6316       9.758288  126.6316       9.758288  126.6316       9.758288  112.1941 4.363184  112.1941 4.363184  0.000000       0.000000 
1 1 1 22 0  7  o 425.6465 4.996637  1815.946       42.52287  1815.946       42.52287  1815.946       42.52287  425.6465 4.996637  425.6465 4.996637  0.000000       0.000000 
1 1 1 22 0  8  o 197.3174 3.383818  390.0084       13.34494  390.0084       13.34494  390.0084       13.34494  197.3174 3.383818  197.3174 3.383818  0.000000       0.000000 
1 1 1 22 0  9  o 180.9351 3.315229  327.9690       11.98783  327.9690       11.98783  327.9690       11.98783  180.9351 3.315229  180.9351 3.315229  0.000000       0.000000 
1 1 1 22 0  10 f 22.42372 12.52273  7.044063       8.271927  7.044063       8.271927  7.044063       8.271927  22.42372 12.52273  22.42372 12.52273  0.000000       0.000000 
1 1 1 22 0  11 o 241.7504 3.577143  585.4973       17.28703  585.4973       17.28703  585.4973       17.28703  241.7504 3.577143  241.7504 3.577143  0.000000       0.000000 
1 1 1 22 0  12 o 154.7923 3.563309  240.2736       11.01847  240.2736       11.01847  240.2736       11.01847  154.7923 3.563309  154.7923 3.563309  0.000000       0.000000 
1 1 1 22 0  13 o 31.08348 14.70266  14.47587       10.27528  14.47587       10.27528  14.47587       10.27528  31.08348 14.70266  31.08348 14.70266  0.000000       0.000000 
1 1 1 22 0  14 o 216.4538 3.749441  469.6257       16.22073  469.6257       16.22073  469.6257       16.22073  216.4538 3.749441  216.4538 3.749441  0.000000       0.000000 
1 1 1 22 0  15 o 35.03227 15.14699  17.83634       10.85690  17.83634       10.85690  17.83634       10.85690  35.03227 15.14699  35.03227 15.14699  0.000000       0.000000 
1 1 1 22 0  16 o 27.50120 14.53212  11.30927       10.56609  11.30927       10.56609  11.30927       10.56609  27.50120 14.53212  27.50120 14.53212  0.000000       0.000000 
1 1 1 22 0  17 o 258.9595 3.826287  672.2233       19.80739  672.2233       19.80739  672.2233       19.80739  258.9595 3.826287  258.9595 3.826287  0.000000       0.000000 
1 1 1 22 0  18 o 203.4669 3.718886  415.1797       15.12212  415.1797       15.12212  415.1797       15.12212  203.4669 3.718886  203.4669 3.718886  0.000000       0.000000 
1 1 1 22 0  19 o 27.06307 15.03010  10.66303       11.82627  10.66303       11.82627  10.66303       11.82627  27.06307 15.03010  27.06307 15.03010  0.000000       0.000000 
1 1 1 22 0  20 o 52.54108 16.36202  35.44650       15.02518  35.44650       15.02518  35.44650       15.02518  52.54108 16.36202  52.54108 16.36202  0.000000       0.000000 
1 1 1 22 0  21 o 157.1375 4.149856  248.2547       13.02182  248.2547       13.02182  248.2547       13.02182  157.1375 4.149856  157.1375 4.149856  0.000000       0.000000 
1 1 1 22 0  22 o 19.68670 12.74105  0.9370542      11.43852  0.9370542      11.43852  0.9370542      11.43852  19.68670 12.74105  19.68670 12.74105  0.000000       0.000000 
1 1 1 22 0  23 o 36.75418 16.09763  20.32438       12.24633  20.32438       12.24633  20.32438       12.24633  36.75418 16.09763  36.75418 16.09763  0.000000       0.000000 
1 1 1 22 0  24 f 17.15281 12.04623  -12.34327      14.86362  -12.34327      14.86362  -12.34327      14.86362  17.15281 12.04623  17.15281 12.04623  0.000000       0.000000 
1 1 1 22 0  25 o 53.13905 15.59177  36.25430       14.37893  36.25430       14.37893  36.25430       14.37893  53.13905 15.59177  53.13905 15.59177  0.000000       0.000000 
1 1 1 22 0  26 o 60.82933 14.55419  44.81704       15.34830  44.81704       15.34830  44.81704       15.34830  60.82933 14.55419  60.82933 14.55419  0.000000       0.000000 
1 1 1 22 0  27 o 16.94923 12.07860  -16.77004      16.38229  -16.77004      16.38229  -16.77004      16.38229  16.94923 12.07860  16.94923 12.07860  0.000000       0.000000 
1 1 1 22 0  28 o 37.20324 19.15724  23.94335       18.03021  23.94335       18.03021  23.94335       18.03021  37.20324 19.15724  37.20324 19.15724  0.000000       0.000000 
1 1 1 22 0  29 o 24.00404 15.97553  0.6462443      19.71045  0.6462443      19.71045  0.6462443      19.71045  24.00404 15.97553  24.00404 15.97553  0.000000       0.000000 
1 1 1 22 0  30 o 60.16161 18.58180  50.66555       19.51658  50.66555       19.51658  50.66555       19.51658  60.16161 18.58180  60.16161 18.58180  0.000000       0.000000 
1 1 1 22 1  0  o 191.3369 3.168368  366.6790       12.11708  366.6790       12.11708  366.6790       12.11708  191.3369 3.168368  191.3369 3.168368  0.000000       0.000000 
1 1 1 22 1  1  o 354.9407 2.169557  1261.727       10.88922  1240.724       21.77843  1282.730       21.77843  351.9821 3.093685  357.8994 3.042536  -5.917267      4.339114 
1 1 1 22 1  2  o 180.9619 1.584929  327.7751       4.055182  319.6001       8.110365  335.9501       8.110365  178.7032 2.269229  183.2207 2.213278  -4.517502      3.169858 
1 1 1 22 1  3  o 228.2902 1.731711  521.6969       5.590013  532.0852       11.18003  511.3085       11.18003  230.5654 2.424480  226.0149 2.473294  4.550522       3.463421 
1 1 1 22 1  4  o 234.5210 1.725156  550.6647       5.719262  532.1176       11.43852  569.2120       11.43852  230.5668 2.480523  238.4753 2.398262  -7.908554      3.450312 
1 1 1 22 1  5  o 310.7974 2.087818  967.2662       9.176668  967.0076       18.35334  967.5246       18.35334  310.7558 2.953016  310.8390 2.952226  -0.8319092E-01 4.175637 
1 1 1 22 1  6  f 260.9396 1.839686  681.8362       6.785565  657.2305       13.57113  706.4420       13.57113  256.2247 2.648287  265.6544 2.554283  -9.429718      3.679373 
1 1 1 22 1  7  o 123.1094 1.866745  151.8028       3.247378  158.9115       6.494755  144.6941       6.494755  125.9965 2.577355  120.2223 2.701145  5.774284       3.733489 
1 1 1 22 1  8  o 323.5179 2.058723  1047.934       9.419011  1041.584       18.83802  1054.283       18.83802  322.5366 2.920292  324.4992 2.902630  -1.962616      4.117446 
1 1 1 22 1  9  o 119.3758 1.851238  142.8685       3.118129  154.0323       6.236257  131.7046       6.236257  124.0518 2.513571  114.6999 2.718510  9.351868       3.702477 
1 1 1 22 1  10 o 124.8449 2.004431  156.5688       3.522031  138.9425       7.044063  174.1951       7.044063  117.7856 2.990204  131.9042 2.670143  -14.11856      4.008863 
1 1 1 22 1  11 o 114.5985 2.154657  131.6077       3.489719  126.1469       6.979438  137.0684       6.979438  112.2160 3.109825  116.9811 2.983149  -4.765121      4.309314 
1 1 1 22 1  12 o 269.3849 1.874526  726.6694       7.140999  734.8767       14.28200  718.4620       14.28200  270.9083 2.635947  267.8616 2.665929  3.046692       3.749053 
1 1 1 22 1  13 o 144.7220 2.013237  209.8032       4.119807  214.0684       8.239614  205.5380       8.239614  146.1956 2.818010  143.2484 2.875988  2.947189       4.026474 
1 1 1 22 1  14 o 137.6993 2.228782  190.3028       4.329836  175.1322       8.659673  205.4734       8.659673  132.1907 3.275448  143.2079 3.023463  -11.01720      4.457565 
1 1 1 22 1  15 o 36.48668 7.363318  13.94272       3.990559  12.95720       7.981117  14.92824       7.981117  35.34962 10.51915  37.62374 10.30638  -2.274128      14.72664 
1 1 1 22 1  16 o 238.7005 1.762256  570.7791       5.945447  548.3383       11.89089  593.2199       11.89089  233.9999 2.540791  243.4011 2.442654  -9.401245      3.524511 
1 1 1 22 1  17 o 122.0937 2.545138  149.5409       4.394461  150.9303       8.788922  148.1515       8.788922  122.6627 3.582556  121.5247 3.616105  1.138008       5.090277 
1 1 1 22 1  18 o 89.76465 3.801314  82.39614       4.717583  62.62107       9.435166  102.1712       9.435166  78.74969 5.990605  100.7796 4.681089  -22.02991      7.602628 
1 1 1 22 1  19 o 29.92394 7.248772  0.9370544      4.992237  -16.89929      9.984474  18.77340       9.984474  18.01099 8.752714  41.83689 11.55719  -23.82589      14.49754 
1 1 1 22 1  20 o 106.8441 5.079850  116.2270       7.657995  125.1775       15.31599  107.2766       15.31599  111.0327 6.897064  102.6555 7.459895  8.377144       10.15970 
1 1 1 22 1  21 o 27.23201 7.270586  5.283047       3.958246  8.982796       7.916492  1.583298       7.916492  30.59855 10.59569  23.86547 9.958772  6.733070       14.54117 
1 1 1 22 1  22 o 107.6586 3.040910  117.2287       4.604490  103.2052       9.208981  131.2522       9.208981  101.1456 4.552337  114.1716 4.032958  -13.02591      6.081819 
1 1 1 22 1  23 o 24.91579 7.368994  1.809484       4.362149  2.972723       8.724298  0.6462443      8.724298  25.75719 10.57302  24.07439 10.26740  1.682802       14.73799 
1 1 1 22 1  24 o 20.78582 9.791240  -10.75997      10.66303  -10.75997      10.66303  ?              ?         20.78582 9.791240  ?        ?         ?              ?        
1 1 1 22 1  25 o 57.74805 6.410437  35.07491       5.234579  35.70500       10.46916  34.44482       10.46916  58.29360 8.979681  57.20250 9.150963  1.091103       12.82087 
1 1 1 22 1  26 o 45.43103 12.21562  23.58792       11.34159  23.58792       11.34159  ?              ?         45.43103 12.21562  ?        ?         ?              ?        
1 1 1 22 1  27 o 97.41169 4.392496  97.98678       6.042384  103.8838       12.08477  92.08981       12.08477  100.4385 6.016003  94.38486 6.401858  6.053665       8.784991 
1 1 1 22 1  28 o 71.87477 8.946298  55.31851       12.86026  55.31851       12.86026  ?              ?         71.87477 8.946298  ?        ?         ?              ?        
1 1 1 22 1  29 o 82.42503 8.408817  72.76711       13.86194  72.76711       13.86194  ?              ?         82.42503 8.408817  ?        ?         ?              ?        
1 1 1 22 1  30 o 86.01793 9.597732  81.91146       16.51154  81.91146       16.51154  ?              ?         86.01793 9.597732  ?        ?         ?              ?        
1 1 1 22 1  31 o 21.25179 10.46807  -24.91272      15.57449  -24.91272      15.57449  ?              ?         21.25179 10.46807  ?        ?         ?              ?        
1 1 1 22 2  0  o 133.5639 3.112468  178.8158       8.304239  178.8158       8.304239  178.8158       8.304239  133.5639 3.112468  133.5639 3.112468  0.000000       0.000000 
1 1 1 22 2  1  o 108.6593 2.071795  118.2466       3.182753  114.9669       6.365506  121.5262       6.365506  107.1501 2.970368  110.1685 2.888988  -3.018326      4.143589 
1 1 1 22 2  2  o 130.8224 1.799469  171.3517       3.328158  166.3756       6.656316  176.3277       6.656316  128.9206 2.581557  132.7243 2.507573  -3.803696      3.598938 
1 1 1 22 2  3  o 187.5917 1.674769  352.2193       4.442930  348.9396       8.885859  355.4990       8.885859  186.7175 2.379492  188.4659 2.357419  -1.748306      3.349538 
1 1 1 22 2  4  o 137.5483 1.778523  189.4627       3.457407  181.6270       6.914814  197.2984       6.914814  134.7000 2.566746  140.3967 2.462599  -5.696701      3.557046 
1 1 1 22 2  5  o 245.1005 1.757293  601.3465       6.090852  593.8662       12.18170  608.8267       12.18170  243.5745 2.500612  246.6264 2.469667  -3.051910      3.514586 
1 1 1 22 2  6  o 206.8930 1.689656  428.4276       4.943769  427.3936       9.887537  429.4616       9.887537  206.6431 2.392419  207.1429 2.386647  -0.4997711     3.379313 
1 1 1 22 2  7  o 214.6844 1.705132  461.7092       5.169954  434.0500       10.33991  489.3685       10.33991  208.2425 2.482660  221.1262 2.338011  -12.88370      3.410263 
1 1 1 22 2  8  o 178.7099 1.656606  319.7455       4.184432  307.3214       8.368864  332.1696       8.368864  175.2339 2.387913  182.1860 2.296792  -6.952072      3.313212 
1 1 1 22 2  9  o 124.7891 1.932084  155.9226       3.408938  152.0936       6.817877  159.7516       6.817877  123.2549 2.765762  126.3233 2.698582  -3.068367      3.864167 
1 1 1 22 2  10 o 168.9272 1.792215  285.6884       4.281368  289.0005       8.562737  282.3764       8.562737  169.9075 2.519824  167.9469 2.549240  1.960602       3.584430 
1 1 1 22 2  11 o 192.5012 1.798174  371.0089       4.895300  370.2334       9.790600  371.7843       9.790600  192.2998 2.545661  192.7026 2.540339  -0.4028473     3.596348 
1 1 1 22 2  12 o 133.1916 2.128518  177.7818       4.006714  170.4146       8.013429  185.1490       8.013429  130.4260 3.072021  135.9572 2.947040  -5.531265      4.257037 
1 1 1 22 2  13 o 139.2496 2.011655  194.3257       3.958246  185.2136       7.916492  203.4377       7.916492  135.9778 2.910951  142.5214 2.777299  -6.543686      4.023311 
1 1 1 22 2  14 o 132.1118 2.104865  175.0514       3.925934  163.3059       7.851868  186.7969       7.851868  127.6665 3.075149  136.5570 2.874941  -8.890572      4.209730 
1 1 1 22 2  15 o 113.3392 2.483706  128.9257       3.974402  120.3630       7.948804  137.4885       7.948804  109.5618 3.627545  117.1167 3.393539  -7.554955      4.967413 
1 1 1 22 2  16 o 132.8755 2.469572  177.1356       4.636803  185.4721       9.273605  168.7990       9.273605  136.0125 3.409100  129.7386 3.573959  6.273956       4.939144 
1 1 1 22 2  17 o 64.65543 4.659066  42.94293       4.152120  53.86446       8.304239  32.02140       8.304239  73.10138 5.679947  56.20948 7.386867  16.89190       9.318132 
1 1 1 22 2  18 o 96.07031 3.594990  93.01071       4.879144  97.90601       9.758288  88.11541       9.758288  98.61809 4.947515  93.52254 5.217079  5.095543       7.189980 
1 1 1 22 2  19 o 156.4388 2.311870  245.8152       5.105330  228.6736       10.21066  262.9568       10.21066  150.9601 3.381906  161.9176 3.153043  -10.95741      4.623739 
1 1 1 22 2  20 o 82.68459 4.867639  69.47125       5.686950  72.76711       11.37390  66.17542       11.37390  84.67761 6.716001  80.69157 7.047762  3.986038       9.735277 
1 1 1 22 2  21 o 62.64368 4.790863  40.09946       4.216744  45.26941       8.433488  34.92950       8.433488  66.77016 6.315312  58.51720 7.205991  8.252968       9.581725 
1 1 1 22 2  22 o 130.4016 2.193358  170.9155       4.039027  181.4977       8.078053  160.3332       8.078053  134.4592 3.003906  126.3441 3.196847  8.115120       4.386716 
1 1 1 22 2  23 o 59.51941 5.496693  36.83592       4.556022  44.00924       9.112044  29.66261       9.112044  65.54544 6.950937  53.49338 8.516983  12.05206       10.99339 
1 1 1 22 2  24 o 33.03488 7.811518  9.774446       4.766051  18.28871       9.532103  1.260176       9.532103  40.68587 11.31173  25.38390 10.77609  15.30197       15.62304 
1 1 1 22 2  25 o 28.13068 11.35990  4.814519       9.887537  4.814519       9.887537  ?              ?         28.13068 11.35990  ?        ?         ?              ?        
1 1 1 22 2  26 o 32.08104 12.06218  9.402855       10.50147  9.402855       10.50147  ?              ?         32.08104 12.06218  ?        ?         ?              ?        
1 1 1 22 2  27 o 27.48786 11.66063  2.649601       11.14771  2.649601       11.14771  ?              ?         27.48786 11.66063  ?        ?         ?              ?        
1 1 1 22 2  28 o 141.5948 3.590332  205.1018       7.189467  205.2795       14.37893  204.9241       14.37893  141.6575 5.075246  141.5320 5.079746  0.1255035      7.180665 
1 1 1 22 2  29 f 70.50082 10.15188  54.86614       14.31431  54.86614       14.31431  ?              ?         70.50082 10.15188  ?        ?         ?              ?        
1 1 1 22 2  30 o 60.18777 12.18276  43.42761       14.15275  43.42761       14.15275  ?              ?         60.18777 12.18276  ?        ?         ?              ?        
1 1 1 22 2  31 f 36.75584 15.19407  14.47587       18.15946  14.47587       18.15946  ?              ?         36.75584 15.19407  ?        ?         ?              ?        
1 1 1 22 3  0  o 79.95493 4.970013  64.78599       7.884180  64.78599       7.884180  64.78599       7.884180  79.95493 4.970013  79.95493 4.970013  0.000000       0.000000 
1 1 1 22 3  1  o 296.3238 1.909165  879.3123       7.997272  849.8758       15.99454  908.7487       15.99454  291.3569 2.744838  301.2907 2.654337  -9.933838      3.818329 
1 1 1 22 3  2  o 310.1469 2.016856  963.7603       8.837390  914.1449       17.67478  1013.376       17.67478  302.1482 2.924853  318.1456 2.777782  -15.99734      4.033712 
1 1 1 22 3  3  o 40.20872 5.254900  17.09316       2.859631  23.23248       5.719262  10.95384       5.719262  48.06788 5.949152  32.34957 8.663918  15.71831       10.50980 
1 1 1 22 3  4  o 210.4615 1.625240  443.7113       4.830676  416.8922       9.661352  470.5304       9.661352  204.0900 2.366935  216.8330 2.227833  -12.74303      3.250479 
1 1 1 22 3  5  o 197.6047 1.694903  390.9778       4.733739  406.3584       9.467479  375.5972       9.467479  201.4965 2.349292  193.7129 2.443688  7.783524       3.389805 
1 1 1 22 3  6  o 63.85770 3.451663  41.19807       3.085816  47.88670       6.171633  34.50945       6.171633  69.09484 4.466060  58.62057 5.264051  10.47427       6.903327 
1 1 1 22 3  7  o 200.6602 1.685315  402.9979       4.782208  397.6341       9.564416  408.3618       9.564416  199.3236 2.399218  201.9967 2.367468  -2.673096      3.370631 
1 1 1 22 3  8  o 208.8732 1.795237  436.8935       5.299203  455.8930       10.59841  417.8939       10.59841  213.4213 2.482977  204.3251 2.593516  9.096222       3.590474 
1 1 1 22 3  9  o 214.5967 1.730307  460.9822       5.250735  453.6635       10.50147  468.3009       10.50147  212.8915 2.466391  216.3019 2.427503  -3.410446      3.460614 
1 1 1 22 3  10 o 152.9940 1.853976  234.5382       4.006714  247.5762       8.013429  221.5002       8.013429  157.2550 2.547909  148.7331 2.693896  8.521881       3.707953 
1 1 1 22 3  11 o 294.6010 1.971143  869.5054       8.207302  834.3659       16.41460  904.6450       16.41460  288.6371 2.843468  300.5649 2.730625  -11.92786      3.942287 
1 1 1 22 3  12 o 192.0331 1.850477  369.2963       5.024549  377.3421       10.04910  361.2505       10.04910  194.1279 2.588267  189.9382 2.645361  4.189774       3.700954 
1 1 1 22 3  13 o 67.52560 3.848491  47.27277       3.505875  31.14897       7.011751  63.39656       7.011751  55.58657 6.307055  79.46462 4.411870  -23.87805      7.696982 
1 1 1 22 3  14 o 67.37972 3.844927  46.17416       3.602812  55.77088       7.205624  36.57743       7.205624  74.50110 4.835917  60.25835 5.978942  14.24275       7.689854 
1 1 1 22 3  15 o 69.99393 4.107971  49.68003       4.022871  57.96811       8.045741  41.39195       8.045741  75.91450 5.299212  64.07336 6.278539  11.84114       8.215941 
1 1 1 22 3  16 o 39.94926 6.631650  16.65695       4.022871  26.04365       8.045741  7.270248       8.045741  50.67394 7.938737  29.22458 10.62505  21.44936       13.26330 
1 1 1 22 3  17 o 170.1414 2.175670  290.1960       5.234579  285.8662       10.46916  294.5258       10.46916  168.8690 3.099787  171.4138 3.053766  -2.544846      4.351341 
1 1 1 22 3  18 o 45.69491 6.830480  22.61855       4.556022  9.047421       9.112044  36.18968       9.112044  31.70897 11.32891  59.68084 7.633979  -27.97187      13.66096 
1 1 1 22 3  19 o 117.0610 3.279301  137.9408       5.428452  139.8796       10.85690  136.0021       10.85690  117.8891 4.604711  116.2329 4.670321  1.656174       6.558602 
1 1 1 22 3  20 o 110.0183 3.198701  121.8978       4.976081  119.4583       9.952163  124.3374       9.952163  108.9096 4.569002  111.1270 4.477832  -2.217415      6.397402 
1 1 1 22 3  21 o 69.70988 4.220946  49.45385       4.135963  55.64163       8.271927  43.26605       8.271927  74.14813 5.577974  65.27164 6.336540  8.876495       8.441892 
1 1 1 22 3  22 o 57.06468 5.268411  33.37852       4.249056  32.05371       8.498112  34.70332       8.498112  55.90389 7.600645  58.22547 7.297590  -2.321583      10.53682 
1 1 1 22 3  23 o 118.7913 2.972711  142.7230       4.976081  128.8934       9.952163  156.5527       9.952163  112.9703 4.404768  124.6123 3.993251  -11.64195      5.945421 
1 1 1 22 3  24 o 101.4078 3.454636  104.8047       4.911457  120.4599       9.822913  89.14940       9.822913  109.1267 4.500691  93.68878 5.242310  15.43794       6.909272 
1 1 1 22 3  25 o 35.57411 11.79631  13.47419       9.790600  13.47419       9.790600  ?              ?         35.57411 11.79631  ?        ?         ?              ?        
1 1 1 22 3  26 o 69.59790 8.774702  51.08561       12.21402  51.08561       12.21402  ?              ?         69.59790 8.774702  ?        ?         ?              ?        
1 1 1 22 3  27 o 85.82988 5.163160  77.29082       6.220101  87.72766       12.44020  66.85397       12.44020  91.90984 6.767612  79.74992 7.799507  12.15992       10.32632 
1 1 1 22 3  28 o 111.1556 3.900385  127.2617       6.107008  114.5468       12.21402  139.9765       12.21402  105.4363 5.792133  116.8750 5.225246  -11.43878      7.800769 
1 1 1 22 3  29 o 66.67544 10.08008  49.01763       13.44188  49.01763       13.44188  ?              ?         66.67544 10.08008  ?        ?         ?              ?        
1 1 1 22 3  30 o 31.00243 13.01096  6.656316       13.63575  6.656316       13.63575  ?              ?         31.00243 13.01096  ?        ?         ?              ?        
1 1 1 22 3  31 o 63.31789 12.69527  49.59925       15.50986  49.59925       15.50986  ?              ?         63.31789 12.69527  ?        ?         ?              ?        
1 1 1 22 3  32 o 25.87029 12.25508  -9.079732      17.02854  -9.079732      17.02854  ?              ?         25.87029 12.25508  ?        ?         ?              ?        
1 1 1 22 4  0  o 287.8588 3.728110  829.9392       21.45531  829.9392       21.45531  829.9392       21.45531  287.8588 3.728110  287.8588 3.728110  0.000000       0.000000 
1 1 1 22 4  1  o 209.2481 1.660695  438.3960       4.911457  455.7638       9.822913  421.0281       9.822913  213.3982 2.301545  205.0981 2.394686  8.300095       3.321390 
1 1 1 22 4  2  o 209.4855 1.690570  439.2361       5.008393  441.3202       10.01679  437.1519       10.01679  209.9830 2.385142  208.9881 2.396497  0.9949036      3.381139 
1 1 1 22 4  3  o 200.1303 1.655418  400.8654       4.685271  399.9929       9.370542  401.7378       9.370542  199.9123 2.343663  200.3482 2.338564  -0.4359436     3.310836 
1 1 1 22 4  4  o 36.57565 5.354622  14.23353       2.762694  21.22912       5.525389  7.237936       5.525389  45.94549 6.012983  27.20582 8.861824  18.73967       10.70924 
1 1 1 22 4  5  o 210.6019 1.720930  445.1008       5.105330  399.5728       10.21066  490.6287       10.21066  199.7929 2.555311  221.4109 2.305817  -21.61797      3.441861 
1 1 1 22 4  6  o 181.3748 1.702467  329.4877       4.362149  311.8129       8.724298  347.1624       8.724298  176.5023 2.471440  186.2473 2.342128  -9.744904      3.404934 
1 1 1 22 4  7  o 71.07722 3.070695  50.66555       3.085816  51.99035       6.171633  49.34075       6.171633  72.00917 4.285311  70.14528 4.399179  1.863892       6.141390 
1 1 1 22 4  8  o 42.35668 5.259408  18.53106       3.053504  15.41293       6.107008  21.64918       6.107008  38.33560 8.203453  46.37777 6.583983  -8.042168      10.51882 
1 1 1 22 4  9  o 130.8315 1.974084  171.4324       3.651280  176.5862       7.302560  166.2786       7.302560  132.8011 2.749435  128.8618 2.833485  3.939270       3.948168 
1 1 1 22 4  10 o 193.6544 1.823159  375.5164       4.992237  383.3844       9.984474  367.6484       9.984474  195.6859 2.551148  191.6230 2.605239  4.062927       3.646317 
1 1 1 22 4  11 o 168.6127 1.863506  284.7029       4.442930  278.9514       8.885859  290.4545       8.885859  166.9071 2.661917  170.3182 2.608605  -3.411118      3.727013 
1 1 1 22 4  12 o 117.5841 2.196916  138.5709       3.651280  133.3525       7.302560  143.7894       7.302560  115.3651 3.164978  119.8032 3.047733  -4.438026      4.393832 
1 1 1 22 4  13 o 239.1248 1.848908  572.6209       6.252413  568.8242       12.50483  576.4176       12.50483  238.3309 2.623417  239.9186 2.606056  -1.587738      3.697816 
1 1 1 22 4  14 o 49.99116 5.860040  26.14058       3.958246  32.53840       7.916492  19.74276       7.916492  56.76160 6.973458  43.22072 9.419723  13.54088       11.72008 
1 1 1 22 4  15 o 130.0249 2.512354  170.2854       4.588334  147.4729       9.176668  193.0978       9.176668  121.2526 3.784111  138.7973 3.305782  -17.54465      5.024708 
1 1 1 22 4  16 f 154.8947 2.073989  240.5160       4.539866  229.9660       9.079732  251.0659       9.079732  151.4892 2.996825  158.3002 2.867884  -6.811035      4.147978 
1 1 1 22 4  17 o 88.39496 3.424453  79.19724       4.232900  92.73605       8.465800  65.65842       8.465800  96.05310 4.406834  80.73682 5.242837  15.31628       6.848907 
1 1 1 22 4  18 o 70.44304 4.724239  52.87893       4.329836  76.15989       8.659673  29.59799       8.659673  86.96770 4.978672  53.91838 8.030354  33.04932       9.448479 
1 1 1 22 4  19 o 70.99022 5.831719  51.66722       5.816198  44.97860       11.63240  58.35586       11.63240  66.27927 8.775291  75.70116 7.683103  -9.421898      11.66344 
1 1 1 22 4  20 o 119.9665 3.229791  145.0495       5.476921  139.8472       10.95384  150.2518       10.95384  117.7982 4.649407  122.1347 4.484329  -4.336433      6.459582 
1 1 1 22 4  21 o 55.47941 6.011394  36.14121       4.103651  60.84390       8.207302  11.43852       8.207302  77.57895 5.289646  33.37988 10.79662  44.19907       12.02279 
1 1 1 22 4  22 o 150.9384 2.310561  229.0774       4.927613  217.8489       9.855226  240.3059       9.855226  147.2188 3.347135  154.6580 3.186136  -7.439133      4.621123 
1 1 1 22 4  23 f 42.66905 6.227838  19.58120       3.635124  20.38901       7.270248  18.77340       7.270248  43.62646 8.639650  41.71165 8.972197  1.914810       12.45568 
1 1 1 22 4  24 o 30.64508 7.653167  6.979438       4.685271  16.09148       9.370542  -2.132606      9.370542  38.24620 11.40152  23.04396 10.21221  15.20224       15.30633 
1 1 1 22 4  25 o 25.90750 10.92596  1.971045       9.693664  1.971045       9.693664  ?              ?         25.90750 10.92596  ?        ?         ?              ?        
1 1 1 22 4  26 o 103.7977 3.515786  109.7646       5.153798  116.2917       10.30760  103.2375       10.30760  106.9418 4.819253  100.6536 5.120333  6.288261       7.031572 
1 1 1 22 4  27 o 98.46700 4.446060  100.2486       6.187789  104.0130       12.37558  96.48428       12.37558  100.3785 6.164457  96.55551 6.408530  3.822975       8.892119 
1 1 1 22 4  28 o 64.92901 9.629615  45.78640       12.50483  45.78640       12.50483  ?              ?         64.92901 9.629615  ?        ?         ?              ?        
1 1 1 22 4  29 o 27.11845 12.25341  -2.811163      14.15275  -2.811163      14.15275  ?              ?         27.11845 12.25341  ?        ?         ?              ?        
1 1 1 22 4  30 o 51.45023 14.14007  33.99245       14.99287  33.99245       14.99287  ?              ?         51.45023 14.14007  ?        ?         ?              ?        
1 1 1 22 4  31 o 32.79574 13.72139  9.241293       15.08980  9.241293       15.08980  ?              ?         32.79574 13.72139  ?        ?         ?              ?        
1 1 1 22 5  0  o 121.4828 4.012631  148.2484       9.725976  148.2484       9.725976  148.2484       9.725976  121.4828 4.012631  121.4828 4.012631  0.000000       0.000000 
1 1 1 22 5  1  o 140.0689 1.681330  196.4583       3.328158  187.9602       6.656316  204.9564       6.656316  137.0353 2.428686  143.1024 2.325718  -6.067093      3.362660 
1 1 1 22 5  2  o 132.2816 1.814614  175.2291       3.392782  168.4759       6.785565  181.9824       6.785565  129.7290 2.615285  134.8342 2.516263  -5.105209      3.629228 
1 1 1 22 5  3  o 133.5496 1.796494  178.5411       3.392782  180.8515       6.785565  176.2308       6.785565  134.4146 2.524118  132.6847 2.557027  1.729919       3.592988 
1 1 1 22 5  4  o 62.17511 3.215044  39.66325       2.730382  51.40874       5.460764  27.91775       5.460764  71.62061 3.812286  52.72962 5.178080  18.89099       6.430088 
1 1 1 22 5  5  o 52.18967 3.888611  28.14394       2.746538  37.44986       5.493076  18.83802       5.493076  61.10515 4.494773  43.27420 6.346826  17.83095       7.777222 
1 1 1 22 5  6  o 61.58849 3.399680  38.09610       2.956567  40.51952       5.913135  35.67268       5.913135  63.55592 4.651915  59.62107 4.958931  3.934853       6.799361 
1 1 1 22 5  7  o 149.3530 1.813187  223.3097       3.828998  218.1721       7.657995  228.4473       7.657995  147.6330 2.593592  151.0730 2.534536  -3.439941      3.626374 
1 1 1 22 5  8  o 241.5933 1.698638  584.4633       5.800042  560.7139       11.60008  608.2128       11.60008  236.6782 2.450603  246.5085 2.352877  -9.830353      3.397276 
1 1 1 22 5  9  o 76.29847 3.044178  59.42216       3.198909  43.97693       6.397818  74.86740       6.397818  66.17688 4.833878  86.42006 3.701582  -20.24318      6.088356 
1 1 1 22 5  10 o 175.9108 1.811911  309.8257       4.507554  311.2635       9.015107  308.3878       9.015107  176.3195 2.556469  175.5021 2.568376  0.8173828      3.623823 
1 1 1 22 5  11 o 114.8445 2.208369  132.1408       3.586656  131.2522       7.173312  133.0294       7.173312  114.4577 3.133609  115.2314 3.112568  -0.7737350     4.416739 
1 1 1 22 5  12 o 148.8869 1.956850  222.0334       4.119807  218.0751       8.239614  225.9916       8.239614  147.5576 2.792000  150.2161 2.742586  -2.658569      3.913699 
1 1 1 22 5  13 o 202.2718 1.905369  410.0420       5.444608  431.8528       10.88922  388.2312       10.88922  207.6633 2.621845  196.8804 2.765440  10.78290       3.810738 
1 1 1 22 5  14 o 49.40801 5.342792  24.70269       3.732061  25.39740       7.464121  24.00798       7.464121  50.11105 7.447581  48.70498 7.662586  1.406067       10.68558 
1 1 1 22 5  15 f 139.0724 2.141254  194.1318       4.200588  178.1372       8.401175  210.1263       8.401175  133.3220 3.150709  144.8229 2.900501  -11.50087      4.282508 
1 1 1 22 5  16 o 182.6470 1.921140  334.3022       4.959925  322.2820       9.919850  346.3223       9.919850  179.3565 2.765401  185.9375 2.667522  -6.581085      3.842280 
1 1 1 22 5  17 o 25.69556 7.277438  3.473563       4.022871  2.552665       8.045741  4.394461       8.045741  24.92693 10.17965  26.46418 10.40284  -1.537247      14.55488 
1 1 1 22 5  18 o 95.30334 3.753922  91.60513       5.056861  94.99790       10.11372  88.21235       10.11372  97.08333 5.208785  93.52335 5.407058  3.559982       7.507843 
1 1 1 22 5  19 o 124.8423 3.379584  157.0697       5.961604  149.5732       11.92321  164.5661       11.92321  121.8399 4.892982  127.8446 4.663164  -6.004723      6.759169 
1 1 1 22 5  20 o 58.59863 5.548666  35.41418       4.539866  29.08099       9.079732  41.74738       9.079732  53.19476 8.534424  64.00251 7.093263  -10.80775      11.09733 
1 1 1 22 5  21 o 29.26609 8.514444  3.780529       5.670794  3.780529       11.34159  3.780529       11.34159  29.26609 12.04124  29.26609 12.04124  0.000000       17.02889 
1 1 1 22 5  22 o 125.5193 2.576237  158.5722       4.572178  154.9048       9.144357  162.2396       9.144357  124.0584 3.685504  126.9802 3.600701  -2.921799      5.152473 
1 1 1 22 5  23 o 101.2454 3.127657  103.6091       4.475242  107.9551       8.950483  99.26312       8.950483  103.3916 4.328437  99.09911 4.515925  4.292526       6.255313 
1 1 1 22 5  24 o 103.3524 3.596025  108.6175       5.250735  103.0760       10.50147  114.1590       10.50147  100.6716 5.215709  106.0333 4.951966  -5.361786      7.192050 
1 1 1 22 5  25 o 37.64576 12.45900  15.41293       10.92153  15.41293       10.92153  ?              ?         37.64576 12.45900  ?        ?         ?              ?        
1 1 1 22 5  26 o 67.63654 8.312555  48.14520       11.24465  48.14520       11.24465  ?              ?         67.63654 8.312555  ?        ?         ?              ?        
1 1 1 22 5  27 o 42.68941 12.37657  21.26144       11.18003  21.26144       11.18003  ?              ?         42.68941 12.37657  ?        ?         ?              ?        
1 1 1 22 5  28 o 68.59599 9.185496  50.85942       12.60176  50.85942       12.60176  ?              ?         68.59599 9.185496  ?        ?         ?              ?        
1 1 1 22 5  29 o 69.04828 10.06126  52.66891       13.89425  52.66891       13.89425  ?              ?         69.04828 10.06126  ?        ?         ?              ?        
1 1 1 22 5  30 o 33.56479 13.85291  9.855226       15.05749  9.855226       15.05749  ?              ?         33.56479 13.85291  ?        ?         ?              ?        
1 1 1 22 5  31 o 31.23388 13.48414  6.171633       15.38061  6.171633       15.38061  ?              ?         31.23388 13.48414  ?        ?         ?              ?        
1 1 1 22 6  0  o 86.35023 4.611691  75.31978       7.916492  75.31978       7.916492  75.31978       7.916492  86.35023 4.611691  86.35023 4.611691  0.000000       0.000000 
1 1 1 22 6  1  o 205.6491 1.629525  423.5808       4.733739  400.1868       9.467479  446.9749       9.467479  199.9612 2.367329  211.3369 2.239902  -11.37573      3.259049 
1 1 1 22 6  2  o 108.6754 1.997320  118.2466       3.069660  118.8120       6.139321  117.6811       6.139321  108.9356 2.817867  108.4153 2.831391  0.5203323      3.994640 
1 1 1 22 6  3  o 168.1516 1.692997  283.1358       4.022871  295.9799       8.045741  270.2917       8.045741  171.9708 2.339275  164.3324 2.448008  7.638412       3.385993 
1 1 1 22 6  4  o 331.8895 2.114613  1103.333       9.919850  1061.553       19.83970  1145.113       19.83970  325.5953 3.046681  338.1837 2.933272  -12.58841      4.229226 
1 1 1 22 6  5  o 164.8773 1.780786  272.1011       4.152120  274.9446       8.304239  269.2577       8.304239  165.7396 2.505207  164.0150 2.531549  1.724609       3.561572 
1 1 1 22 6  6  f 196.9032 1.723381  388.0858       4.798364  380.8964       9.596727  395.2753       9.596727  195.0776 2.459721  198.7289 2.414528  -3.651276      3.446762 
1 1 1 22 6  7  o 95.20386 2.371272  92.21906       3.118129  69.50358       6.236257  114.9346       6.236257  83.27394 3.744423  107.1338 2.910500  -23.85984      4.742543 
1 1 1 22 6  8  o 67.08180 3.530218  46.25494       3.231221  32.37684       6.462442  60.13303       6.462442  56.73764 5.695023  77.42596 4.173305  -20.68832      7.060436 
1 1 1 22 6  9  o 30.48689 5.160906  7.302560       3.053504  -5.266891      6.107008  19.87201       6.107008  16.58957 7.694766  44.38421 6.879708  -27.79465      10.32181 
1 1 1 22 6  10 f 101.1991 2.525638  102.8821       3.602812  93.31767       7.205624  112.4465       7.205624  96.47350 3.734509  105.9246 3.401298  -9.451103      5.051276 
1 1 1 22 6  11 o 52.57795 4.368331  28.12778       3.198909  22.55393       6.397818  33.70164       6.397818  47.27739 6.766256  57.87852 5.526937  -10.60114      8.736662 
1 1 1 22 6  12 o 115.9747 2.538340  135.0974       4.152120  123.7558       8.304239  146.4389       8.304239  111.0851 3.737784  120.8644 3.435354  -9.779343      5.076680 
1 1 1 22 6  13 o 146.7622 2.091411  216.1364       4.329836  233.8112       8.659673  198.4616       8.659673  152.7837 2.833964  140.7406 3.076466  12.04314       4.182822 
1 1 1 22 6  14 o 209.9741 1.884910  441.9342       5.590013  467.7516       11.18003  416.1167       11.18003  216.1219 2.586510  203.8263 2.742537  12.29552       3.769820 
1 1 1 22 6  15 o 193.3021 1.974433  374.3855       5.396140  364.6433       10.79228  384.1276       10.79228  190.7822 2.828430  195.8221 2.755635  -5.039871      3.948865 
1 1 1 22 6  16 o 155.8865 2.023277  243.5694       4.459085  250.5166       8.918171  236.6223       8.918171  158.1148 2.820157  153.6583 2.901950  4.456528       4.046554 
1 1 1 22 6  17 o 61.52510 5.710916  40.13177       4.604490  53.60596       9.208981  26.65758       9.208981  72.81571 6.323484  50.23449 9.511666  22.58122       11.42183 
1 1 1 22 6  18 o 83.94629 3.791185  71.18380       4.491398  76.45070       8.982796  65.91692       8.982796  87.08335 5.157585  80.80922 5.558026  6.274132       7.582370 
1 1 1 22 6  19 o 121.7827 3.026017  149.3955       5.202266  159.6546       10.40453  139.1364       10.40453  125.9948 4.128954  117.5706 4.424800  8.424118       6.052035 
1 1 1 22 6  20 o 64.23060 6.332230  45.05939       5.186110  63.97818       10.37222  26.14058       10.37222  79.33393 6.537065  49.12727 10.84690  30.20667       12.66446 
1 1 1 22 6  21 o 66.65729 5.624013  45.65716       5.299203  47.20815       10.59841  44.10617       10.59841  67.82069 7.813549  65.49389 8.091142  2.326805       11.24803 
1 1 1 22 6  22 o 82.59235 3.613478  69.14813       4.216744  72.54092       8.433488  65.75536       8.433488  84.64628 4.981606  80.53841 5.235693  4.107864       7.226955 
1 1 1 22 6  23 o 81.30862 4.250157  67.88797       4.830676  79.52036       9.661352  56.25557       9.661352  88.46185 5.460745  74.15538 6.514262  14.30647       8.500315 
1 1 1 22 6  24 f 101.1736 3.394847  104.2069       4.830676  116.6148       9.661352  91.79900       9.661352  107.3056 4.501794  95.04160 5.082696  12.26397       6.789695 
1 1 1 22 6  25 o 77.62558 4.684297  63.52581       4.943769  83.01007       9.887537  44.04155       9.887537  90.17574 5.482372  65.07542 7.596983  25.10032       9.368594 
1 1 1 22 6  26 o 65.54087 5.291995  44.94629       4.895300  48.08057       9.790600  41.81200       9.790600  67.93196 7.206182  63.14978 7.751889  4.782181       10.58399 
1 1 1 22 6  27 o 56.33661 8.890121  33.92782       10.01679  33.92782       10.01679  ?              ?         56.33661 8.890121  ?        ?         ?              ?        
1 1 1 22 6  28 o 36.72937 13.00706  15.15443       11.98783  15.15443       11.98783  ?              ?         36.72937 13.00706  ?        ?         ?              ?        
1 1 1 22 6  29 o 29.34698 12.57204  3.877466       13.18338  3.877466       13.18338  ?              ?         29.34698 12.57204  ?        ?         ?              ?        
1 1 1 22 6  30 o 46.78413 14.29260  28.69325       14.60512  28.69325       14.60512  ?              ?         46.78413 14.29260  ?        ?         ?              ?        
1 1 1 22 6  31 o 66.55955 12.49986  55.48007       16.02686  55.48007       16.02686  ?              ?         66.55955 12.49986  ?        ?         ?              ?        
1 1 1 22 7  0  o 172.0681 3.552555  296.7231       12.21402  296.7231       12.21402  296.7231       12.21402  172.0681 3.552555  172.0681 3.552555  0.000000       0.000000 
1 1 1 22 7  1  o 100.3954 2.083462  102.0581       2.908099  123.5296       5.816198  80.58666       5.816198  111.0888 2.617815  89.70190 3.241959  21.38691       4.166924 
1 1 1 22 7  2  o 32.18302 6.245549  10.79228       2.940411  12.11708       5.880823  9.467479       5.880823  33.97369 8.634074  30.39236 9.026643  3.581329       12.49110 
1 1 1 22 7  3  o 219.5318 1.743683  482.4375       5.412295  470.5951       10.82459  494.2799       10.82459  216.8346 2.496048  222.2290 2.435459  -5.394409      3.487365 
1 1 1 22 7  4  o 202.1227 1.741416  408.9919       4.976081  421.1897       9.952163  396.7940       9.952163  205.1402 2.425698  199.1053 2.499221  6.034882       3.482831 
1 1 1 22 7  5  o 143.5052 1.752425  206.2165       3.554343  214.4885       7.108687  197.9446       7.108687  146.3873 2.428041  140.6231 2.527567  5.764191       3.504850 
1 1 1 22 7  6  o 70.53710 2.933596  49.92237       2.924255  52.11961       5.848510  47.72514       5.848510  72.09460 4.056137  68.97961 4.239305  3.114990       5.867192 
1 1 1 22 7  7  o 258.1788 1.811946  667.8773       6.607848  630.1851       13.21570  705.5695       13.21570  250.8792 2.633876  265.4785 2.489033  -14.59924      3.623892 
1 1 1 22 7  8  o 105.8742 2.341879  112.3334       3.505875  114.7084       7.011751  109.9585       7.011751  106.9958 3.276649  104.7526 3.346815  2.243179       4.683759 
1 1 1 22 7  9  o 130.2571 2.088797  170.0269       3.845154  162.7566       7.690307  177.2971       7.690307  127.4664 3.016602  133.0478 2.890053  -5.581459      4.177594 
1 1 1 22 7  10 o 69.46550 3.300004  48.56526       3.231221  53.08897       6.462442  44.04155       6.462442  72.72158 4.443277  66.20941 4.880305  6.512169       6.600007 
1 1 1 22 7  11 o 143.2292 2.002077  205.4895       4.055182  203.4054       8.110365  207.5737       8.110365  142.5016 2.845710  143.9567 2.816946  -1.455093      4.004153 
1 1 1 22 7  12 o 146.4084 2.036720  214.7308       4.216744  211.5804       8.433488  217.8813       8.433488  145.3325 2.901445  147.4843 2.859113  -2.151810      4.073440 
1 1 1 22 7  13 o 243.7552 1.856534  595.1425       6.397818  612.5426       12.79564  577.7424       12.79564  247.3243 2.586813  240.1860 2.663694  7.138351       3.713067 
1 1 1 22 7  14 o 188.2294 1.942853  354.9820       5.169954  365.9358       10.33991  344.0281       10.33991  191.1391 2.704813  185.3197 2.789749  5.819412       3.885706 
1 1 1 22 7  15 o 125.0119 2.367794  156.7466       4.184432  151.6412       8.368864  161.8519       8.368864  122.9700 3.402807  127.0539 3.293432  -4.083862      4.735588 
1 1 1 22 7  16 f 85.73668 3.462818  74.33424       4.168275  64.10743       8.336551  84.56107       8.336551  79.77260 5.225197  91.70077 4.545519  -11.92817      6.925635 
1 1 1 22 7  17 o 76.87698 4.293817  59.98763       4.636803  52.05498       9.273605  67.92027       9.273605  71.71768 6.465355  82.03629 5.652136  -10.31861      8.587634 
1 1 1 22 7  18 o 100.1083 4.015436  101.5734       5.654637  89.63408       11.30927  113.5128       11.30927  94.14504 6.006304  106.0715 5.330967  -11.92646      8.030872 
1 1 1 22 7  19 o 89.08484 3.949793  80.27970       4.976081  80.74822       9.952163  79.81117       9.952163  89.34780 5.569338  88.82188 5.602315  0.5259247      7.899586 
1 1 1 22 7  20 o 50.70197 6.750599  28.19241       4.636803  40.71339       9.273605  15.67142       9.273605  63.13969 7.343722  38.26425 11.32926  24.87544       13.50120 
1 1 1 22 7  21 o 82.52196 4.949368  69.69745       5.767730  73.93034       11.53546  65.46455       11.53546  85.08667 6.778653  79.95725 7.213517  5.129417       9.898736 
1 1 1 22 7  22 o 26.01010 7.264417  4.362149       3.974402  3.101973       7.948804  5.622325       7.948804  24.92539 10.13847  27.09480 10.40666  -2.169411      14.52883 
1 1 1 22 7  23 o 189.3169 2.076723  361.7029       5.525389  408.0063       11.05078  315.3995       11.05078  201.5460 2.741503  177.0878 3.120141  24.45815       4.153446 
1 1 1 22 7  24 o 37.78374 7.360544  15.70374       4.152120  11.50315       8.304239  19.90433       8.304239  33.04433 10.86405  42.52316 9.933926  -9.478821      14.72109 
1 1 1 22 7  25 o 51.43214 9.429960  28.85481       9.338230  28.85481       9.338230  ?              ?         51.43214 9.429960  ?        ?         ?              ?        
1 1 1 22 7  26 o 32.23418 11.66807  10.46916       9.693664  10.46916       9.693664  ?              ?         32.23418 11.66807  ?        ?         ?              ?        
1 1 1 22 7  27 o 41.00388 11.63486  19.48426       9.984474  19.48426       9.984474  ?              ?         41.00388 11.63486  ?        ?         ?              ?        
1 1 1 22 7  28 o 62.35477 9.016671  42.07050       11.24465  42.07050       11.24465  ?              ?         62.35477 9.016671  ?        ?         ?              ?        
1 1 1 22 7  29 o 37.29261 12.94696  16.51154       11.82627  16.51154       11.82627  ?              ?         37.29261 12.94696  ?        ?         ?              ?        
1 1 1 22 7  30 o 25.85842 11.87830  -4.232900      14.12044  -4.232900      14.12044  ?              ?         25.85842 11.87830  ?        ?         ?              ?        
1 1 1 22 7  31 o 34.21468 14.20055  13.08645       15.96223  13.08645       15.96223  ?              ?         34.21468 14.20055  ?        ?         ?              ?        
1 1 1 22 8  0  o 119.1160 4.270885  142.6261       10.14603  142.6261       10.14603  142.6261       10.14603  119.1160 4.270885  119.1160 4.270885  0.000000       0.000000 
1 1 1 22 8  1  o 103.9669 2.252061  109.2961       3.263534  130.5414       6.527067  88.05078       6.527067  114.1842 2.858131  93.74952 3.481120  20.43468       4.504122 
1 1 1 22 8  2  o 134.1207 1.933818  180.1083       3.667436  176.5540       7.334872  183.6626       7.334872  132.7956 2.761715  135.4457 2.707680  -2.650116      3.867635 
1 1 1 22 8  3  o 43.14160 5.095709  19.45195       2.956567  24.84809       5.913135  14.05581       5.913135  49.70782 5.947893  36.57539 8.275723  13.13243       10.19142 
1 1 1 22 8  4  o 104.5109 2.330424  109.4899       3.441251  104.1100       6.882501  114.8699       6.882501  101.9370 3.375860  107.0848 3.213576  -5.147774      4.660848 
1 1 1 22 8  5  o 135.1616 1.834126  182.9033       3.505875  183.3395       7.011751  182.4671       7.011751  135.3229 2.590747  135.0002 2.596941  0.3227386      3.668252 
1 1 1 22 8  6  o 114.6986 2.161426  131.7854       3.505875  130.4444       7.011751  133.1263       7.011751  114.1140 3.072256  115.2831 3.041100  -1.169106      4.322851 
1 1 1 22 8  7  o 88.86772 2.601897  79.53651       3.247378  90.28033       6.494755  68.79270       6.494755  94.91255 3.421442  82.82289 3.920870  12.08966       5.203795 
1 1 1 22 8  8  o 239.7407 1.820303  575.4805       6.171633  576.3206       12.34327  574.6404       12.34327  239.9159 2.572415  239.5655 2.576178  0.3504181      3.640606 
1 1 1 22 8  9  o 107.0518 2.359487  114.8861       3.570500  110.8955       7.140999  118.8766       7.140999  105.1879 3.394400  108.9156 3.278225  -3.727692      4.718974 
1 1 1 22 8  10 o 256.4875 1.879753  658.8460       6.817877  649.5078       13.63575  668.1843       13.63575  254.6671 2.677172  258.3079 2.639438  -3.640808      3.759506 
1 1 1 22 8  11 o 148.6517 1.929747  221.3710       4.055182  214.1330       8.110365  228.6089       8.110365  146.2171 2.773398  151.0862 2.684020  -4.869049      3.859494 
1 1 1 22 8  12 o 117.0822 2.373773  137.5046       3.925934  129.8951       7.851868  145.1142       7.851868  113.8325 3.448869  120.3318 3.262590  -6.499298      4.747546 
1 1 1 22 8  13 o 66.35664 4.193691  44.55855       3.909778  38.74234       7.819556  50.37474       7.819556  61.97411 6.308729  70.73917 5.527035  -8.765060      8.387382 
1 1 1 22 8  14 o 108.3173 2.673765  118.1819       4.071339  103.3668       8.142678  132.9971       8.142678  101.4785 4.012022  115.1560 3.535498  -13.67756      5.347529 
1 1 1 22 8  15 o 34.82513 7.048971  12.27864       3.942090  19.12883       7.884180  5.428452       7.884180  42.41885 9.527039  27.23142 10.39170  15.18743       14.09794 
1 1 1 22 8  16 o 44.97310 6.640708  21.69765       4.200588  30.98741       8.401175  12.40789       8.401175  55.22419 7.606427  34.72200 10.88753  20.50219       13.28142 
1 1 1 22 8  17 o 59.81461 5.172392  36.77130       4.297524  28.95174       8.595049  44.59085       8.595049  53.27812 8.066210  66.35110 6.476945  -13.07299      10.34478 
1 1 1 22 8  18 o 222.0217 2.161144  494.4900       6.785565  490.9841       13.57113  497.9958       13.57113  221.2322 3.067169  222.8113 3.045432  -1.579056      4.322289 
1 1 1 22 8  19 o 164.0217 2.412344  270.4210       5.590013  256.3974       11.18003  284.4444       11.18003  159.7468 3.499296  168.2966 3.321525  -8.549789      4.824687 
1 1 1 22 8  20 o 76.15974 4.318223  59.03442       4.636803  53.79984       9.273605  64.26899       9.273605  72.72317 6.375964  79.59632 5.825398  -6.873154      8.636445 
1 1 1 22 8  21 o 42.02530 8.130560  19.14499       5.315359  28.40244       10.63072  9.887537       10.63072  50.99627 10.75817  33.05433 12.19368  17.94194       16.26112 
1 1 1 22 8  22 o 129.8626 2.720063  170.0430       4.992237  177.0709       9.984474  163.0151       9.984474  132.5685 3.765779  127.1567 3.926051  5.411797       5.440126 
1 1 1 22 8  23 o 37.35786 6.882213  13.76500       4.556022  -0.9693664     9.112044  28.49937       9.112044  23.36354 10.23302  51.35218 9.205689  -27.98864      13.76443 
1 1 1 22 8  24 o 102.3070 3.648293  106.8888       5.250735  119.2967       10.50147  94.48091       10.50147  108.3711 4.845144  96.24297 5.455708  12.12811       7.296586 
1 1 1 22 8  25 o 76.37468 5.070959  60.61771       5.476921  61.23165       10.95384  60.00378       10.95384  76.77660 7.133581  75.97276 7.209059  0.8038483      10.14192 
1 1 1 22 8  26 o 27.49185 11.22860  4.620646       9.790600  4.620646       9.790600  ?              ?         27.49185 11.22860  ?        ?         ?              ?        
1 1 1 22 8  27 o 60.30478 8.117599  38.64541       9.790600  38.64541       9.790600  ?              ?         60.30478 8.117599  ?        ?         ?              ?        
1 1 1 22 8  28 o 30.97289 12.19864  8.465800       11.08309  8.465800       11.08309  ?              ?         30.97289 12.19864  ?        ?         ?              ?        
1 1 1 22 8  29 o 26.28167 11.85989  -1.971045      13.21570  -1.971045      13.21570  ?              ?         26.28167 11.85989  ?        ?         ?              ?        
1 1 1 22 8  30 o 32.55850 13.56110  9.208981       14.63743  9.208981       14.63743  ?              ?         32.55850 13.56110  ?        ?         ?              ?        
1 1 1 22 8  31 o 60.80290 13.15292  48.08057       15.54217  48.08057       15.54217  ?              ?         60.80290 13.15292  ?        ?         ?              ?        
1 1 1 22 9  0  o 129.2509 3.895234  167.7327       10.04910  167.7327       10.04910  167.7327       10.04910  129.2509 3.895234  129.2509 3.895234  0.000000       0.000000 
1 1 1 22 9  1  o 212.1453 1.669547  450.5292       5.008393  442.7420       10.01679  458.3165       10.01679  210.3100 2.381434  213.9807 2.340582  -3.670731      3.339095 
1 1 1 22 9  2  o 46.82699 4.292614  22.23080       2.811163  26.01133       5.622325  18.45027       5.622325  50.86369 5.526855  42.79029 6.569627  8.073395       8.585227 
1 1 1 22 9  3  o 105.3788 2.375549  111.3156       3.538188  106.9534       7.076375  115.6777       7.076375  103.3090 3.424858  107.4485 3.292914  -4.139503      4.751099 
1 1 1 22 9  4  o 76.93254 2.890214  59.69681       3.118129  50.82711       6.236257  68.56652       6.236257  71.16795 4.381366  82.69714 3.770540  -11.52918      5.780427 
1 1 1 22 9  5  o 80.16737 2.582855  64.72137       2.908099  55.99707       5.816198  73.44566       5.816198  74.72607 3.891680  85.60867 3.396968  -10.88260      5.165710 
1 1 1 22 9  6  o 87.47768 2.799629  76.83845       3.457407  82.07302       6.914814  71.60387       6.914814  90.46963 3.821622  84.48573 4.092297  5.983894       5.599257 
1 1 1 22 9  7  o 200.0291 1.684835  400.5583       4.766051  403.1595       9.532103  397.9572       9.532103  200.6793 2.374959  199.3790 2.390449  1.300385       3.369670 
1 1 1 22 9  8  o 175.0267 1.837024  307.0791       4.539866  327.0319       9.079732  287.1263       9.079732  180.7266 2.512007  169.3268 2.681127  11.39986       3.674047 
1 1 1 22 9  9  o 127.5745 1.925532  163.0151       3.473563  165.9879       6.947125  160.0424       6.947125  128.7396 2.698131  126.4094 2.747868  2.330193       3.851064 
1 1 1 22 9  10 o 83.64595 2.915428  70.31138       3.441251  64.97986       6.882501  75.64290       6.882501  80.45899 4.277024  86.83290 3.963073  -6.373909      5.830856 
1 1 1 22 9  11 o 191.3056 1.917428  366.5982       5.186110  376.5342       10.37222  356.6622       10.37222  193.9025 2.674596  188.7087 2.748209  5.193802       3.834856 
1 1 1 22 9  12 o 180.5691 1.864384  327.0481       4.749896  301.3760       9.499791  352.7201       9.499791  173.4605 2.738316  187.6778 2.530878  -14.21730      3.728769 
1 1 1 22 9  13 o 150.9382 2.096537  228.2858       4.475242  228.4796       8.950483  228.0919       8.950483  151.0024 2.963689  150.8740 2.966212  0.1284485      4.193073 
1 1 1 22 9  14 o 125.7447 2.630564  158.8792       4.669115  170.0915       9.338230  147.6668       9.338230  130.2031 3.586025  121.2863 3.849663  8.916748       5.261129 
1 1 1 22 9  15 o 37.58047 6.686711  14.86362       3.861310  6.171633       7.722619  23.55560       7.722619  27.77491 10.36346  47.38603 8.452645  -19.61112      13.37342 
1 1 1 22 9  16 o 93.12468 3.600781  89.05246       4.604490  113.3189       9.208981  64.78599       9.208981  106.1537 4.337569  80.09566 5.748739  26.05805       7.201563 
1 1 1 22 9  17 o 237.2479 1.998353  564.3005       6.704784  567.3379       13.40957  561.2631       13.40957  237.8880 2.818463  236.6078 2.833713  1.280243       3.996706 
1 1 1 22 9  18 o 155.9952 2.231102  245.1366       4.895300  215.8133       9.790600  274.4600       9.790600  146.5964 3.339305  165.3940 2.959781  -18.79759      4.462204 
1 1 1 22 9  19 o 118.3210 2.860533  140.9944       4.782208  147.8930       9.564416  134.0957       9.564416  121.2363 3.944536  115.4058 4.143819  5.830460       5.721067 
1 1 1 22 9  20 o 117.7770 2.989496  140.5097       4.943769  121.3324       9.887537  159.6870       9.887537  109.6356 4.509272  125.9184 3.926170  -16.28272      5.978992 
1 1 1 22 9  21 o 88.81390 4.055850  80.27969       5.089174  84.33488       10.17835  76.22451       10.17835  91.09687 5.586552  86.53093 5.881335  4.565941       8.111699 
1 1 1 22 9  22 o 66.01041 5.084084  45.04323       4.717583  50.56861       9.435166  39.51784       9.435166  70.19565 6.720621  61.82517 7.630523  8.370480       10.16817 
1 1 1 22 9  23 o 68.20424 4.665796  47.95133       4.475242  53.63828       8.950483  42.26438       8.950483  72.37330 6.183554  64.03518 6.988723  8.338120       9.331592 
1 1 1 22 9  24 o 172.0263 2.423262  298.8557       5.880823  322.8636       11.76165  274.8477       11.76165  179.0043 3.285297  165.0483 3.563092  13.95599       4.846525 
1 1 1 22 9  25 f 47.07960 9.666220  24.58959       8.788922  24.58959       8.788922  ?              ?         47.07960 9.666220  ?        ?         ?              ?        
1 1 1 22 9  26 o 23.47685 10.46867  -2.100294      10.01679  -2.100294      10.01679  ?              ?         23.47685 10.46867  ?        ?         ?              ?        
1 1 1 22 9  27 o 51.67632 10.33849  30.30886       10.30760  30.30886       10.30760  ?              ?         51.67632 10.33849  ?        ?         ?              ?        
1 1 1 22 9  28 o 82.35230 4.982080  73.31641       5.541545  97.00127       11.08309  49.63156       11.08309  96.73251 5.728730  67.97210 8.152676  28.76041       9.964159 
1 1 1 22 9  29 o 37.85852 13.17186  17.51322       12.24633  17.51322       12.24633  ?              ?         37.85852 13.17186  ?        ?         ?              ?        
1 1 1 22 9  30 o 67.10900 9.581622  51.24717       12.86026  51.24717       12.86026  ?              ?         67.10900 9.581622  ?        ?         ?              ?        
1 1 1 22 10 0  o 151.5443 3.854140  230.4184       11.66471  230.4184       11.66471  230.4184       11.66471  151.5443 3.854140  151.5443 3.854140  0.000000       0.000000 
1 1 1 22 10 1  o 60.98730 3.717854  37.69220       3.166597  30.89048       6.333194  44.49392       6.333194  55.41096 5.714749  66.56364 4.757247  -11.15269      7.435708 
1 1 1 22 10 2  o 82.10605 2.994025  67.67793       3.473563  64.46287       6.947125  70.89300       6.947125  80.14818 4.333927  84.06393 4.132050  -3.915749      5.988051 
1 1 1 22 10 3  o 150.5173 1.875828  226.9449       3.990559  236.0084       7.981117  217.8813       7.981117  153.5281 2.599237  147.5065 2.705345  6.021622       3.751656 
1 1 1 22 10 4  o 204.8332 1.708194  420.2849       4.943769  399.6375       9.887537  440.9325       9.887537  199.7931 2.474444  209.8733 2.355597  -10.08017      3.416389 
1 1 1 22 10 5  o 64.76340 3.721992  42.16744       3.408938  42.07050       6.817877  42.26438       6.817877  64.68856 5.269771  64.83824 5.257605  -0.1496811     7.443984 
1 1 1 22 10 6  o 247.8705 1.784437  615.3538       6.252413  636.5182       12.50483  594.1893       12.50483  252.1398 2.479741  243.6012 2.566659  8.538544       3.568874 
1 1 1 22 10 7  o 105.2467 2.463365  111.3479       3.651280  99.68319       7.302560  123.0126       7.302560  99.70506 3.662081  110.7883 3.295729  -11.08321      4.926730 
1 1 1 22 10 8  o 356.3515 2.116328  1272.406       10.66303  1241.597       21.32606  1303.216       21.32606  352.0286 3.029024  360.6744 2.956414  -8.645874      4.232656 
1 1 1 22 10 9  o 115.1077 2.324853  132.8840       3.780529  139.9442       7.561058  125.8238       7.561058  118.1745 3.199107  112.0409 3.374239  6.133568       4.649707 
1 1 1 22 10 10 o 161.8957 1.868183  262.9729       4.265213  285.7369       8.530425  240.2090       8.530425  168.9261 2.524898  154.8652 2.754145  14.06088       3.736365 
1 1 1 22 10 11 o 136.6019 2.158964  187.0554       4.168275  179.5913       8.336551  194.5195       8.336551  133.8698 3.113679  139.3339 2.991572  -5.464172      4.317928 
1 1 1 22 10 12 o 130.7567 2.333691  171.4486       4.313681  165.8586       8.627361  177.0386       8.627361  128.6191 3.353842  132.8942 3.245951  -4.275131      4.667382 
1 1 1 22 10 13 o 165.6180 2.045381  275.2031       4.782208  256.3651       9.564416  294.0411       9.564416  159.9308 2.990173  171.3052 2.791630  -11.37439      4.090762 
1 1 1 22 10 14 o 151.2616 2.185284  229.5783       4.669115  242.4709       9.338230  216.6857       9.338230  155.5233 3.002196  147.0000 3.176270  8.523346       4.370569 
1 1 1 22 10 15 o 150.8770 2.129420  228.3666       4.539866  239.0134       9.079732  217.7197       9.079732  154.4053 2.940226  147.3487 3.081036  7.056656       4.258840 
1 1 1 22 10 16 o 175.6707 2.055025  309.4218       5.105330  307.2892       10.21066  311.5544       10.21066  175.0637 2.916269  176.2777 2.896186  -1.213989      4.110051 
1 1 1 22 10 17 o 76.33852 4.445064  59.11519       4.798364  60.06840       9.596727  58.16198       9.596727  76.96284 6.234650  75.71419 6.337470  1.248657       8.890128 
1 1 1 22 10 18 f 45.50645 6.865310  22.06924       4.378305  27.36844       8.756610  16.77004       8.756610  51.59859 8.485319  39.41430 10.79487  12.18430       13.73062 
1 1 1 22 10 19 o 60.88799 5.442559  38.04763       4.685271  37.06211       9.370542  39.03315       9.370542  60.07870 7.798556  61.69728 7.593966  -1.618584      10.88512 
1 1 1 22 10 20 o 52.64552 6.789653  29.71108       4.895300  23.91104       9.790600  35.51112       9.790600  46.71983 10.70251  58.57122 8.357859  -11.85140      13.57931 
1 1 1 22 10 21 o 106.7591 3.860735  116.1624       5.800042  129.2812       11.60008  103.0437       11.60008  112.9032 5.137180  100.6150 5.764588  12.28819       7.721470 
1 1 1 22 10 22 o 59.67620 5.726285  38.07994       4.572178  47.88670       9.144357  28.27319       9.144357  68.23975 6.700169  51.11266 9.288116  17.12709       11.45257 
1 1 1 22 10 23 o 25.41114 6.882996  3.118129       3.845154  10.01679       7.690307  -3.780529      7.690307  31.11056 10.45475  19.71172 8.955487  11.39884       13.76599 
1 1 1 22 10 24 o 42.45068 9.348212  19.87201       7.722619  19.87201       7.722619  ?              ?         42.45068 9.348212  ?        ?         ?              ?        
1 1 1 22 10 25 o 90.38484 4.490524  84.69032       5.719262  92.70374       11.43852  76.67688       11.43852  94.81779 6.031845  85.95190 6.654027  8.865898       8.981049 
1 1 1 22 10 26 o 20.18522 9.338007  -5.783886      8.918171  -5.783886      8.918171  ?              ?         20.18522 9.338007  ?        ?         ?              ?        
1 1 1 22 10 27 o 26.79825 10.81383  5.040706       8.950483  5.040706       8.950483  ?              ?         26.79825 10.81383  ?        ?         ?              ?        
1 1 1 22 10 28 o 21.21725 9.751831  -4.717583      9.532103  -4.717583      9.532103  ?              ?         21.21725 9.751831  ?        ?         ?              ?        
1 1 1 22 10 29 o 43.43454 11.11295  22.74780       9.693664  22.74780       9.693664  ?              ?         43.43454 11.11295  ?        ?         ?              ?        
1 1 1 22 11 0  o 18.55853 11.95325  0.8724298      9.887537  0.8724298      9.887537  0.8724298      9.887537  18.55853 11.95325  18.55853 11.95325  0.000000       0.000000 
1 1 1 22 11 1  f 176.8102 1.738388  313.0246       4.345993  319.9555       8.691985  306.0936       8.691985  178.7702 2.431050  174.8502 2.485552  3.920013       3.476776 
1 1 1 22 11 2  o 105.0917 2.496831  111.2509       3.683592  126.7285       7.367185  95.77341       7.367185  112.4556 3.275598  97.72791 3.769233  14.72766       4.993662 
1 1 1 22 11 3  o 155.0801 1.826978  240.8230       4.006714  243.2140       8.013429  238.4318       8.013429  155.8510 2.570862  154.3092 2.596549  1.541840       3.653956 
1 1 1 22 11 4  o 22.86590 6.725809  1.163240       3.618968  2.649601       7.237936  -0.3231221     7.237936  24.05400 9.716996  21.67780 9.301935  2.376205       13.45162 
1 1 1 22 11 5  o 60.78923 4.068285  37.59526       3.441251  45.26941       6.882501  29.92111       6.882501  67.10133 5.128439  54.47713 6.316872  12.62420       8.136569 
1 1 1 22 11 6  o 176.5708 1.858460  312.3945       4.636803  297.5632       9.273605  327.2258       9.273605  172.3710 2.690013  180.7706 2.565020  -8.399612      3.716920 
1 1 1 22 11 7  o 254.0013 1.808340  646.0988       6.494755  632.8994       12.98951  659.2984       12.98951  251.4030 2.583405  256.5996 2.531085  -5.196625      3.616680 
1 1 1 22 11 8  o 87.28406 2.751083  76.46686       3.392782  80.23123       6.785565  72.70248       6.785565  89.44045 3.793342  85.12767 3.985523  4.312782       5.502166 
1 1 1 22 11 9  o 206.5125 1.882816  427.4098       5.493076  404.9043       10.98615  449.9153       10.98615  201.0635 2.732011  211.9614 2.591546  -10.89787      3.765633 
1 1 1 22 11 10 o 72.83708 3.613855  53.57365       3.699748  60.35922       7.399497  46.78808       7.399497  77.49512 4.774169  68.17904 5.426519  9.316086       7.227711 
1 1 1 22 11 11 o 58.14072 4.817209  34.18632       3.958246  32.76458       7.916492  35.60806       7.916492  56.91805 6.954289  59.36340 6.667823  -2.445343      9.634418 
1 1 1 22 11 12 o 41.40345 6.346498  18.17562       3.732061  25.17121       7.464121  11.18003       7.464121  49.80917 7.492718  32.99773 10.24555  16.81144       12.69300 
1 1 1 22 11 13 o 67.04762 4.257201  45.85103       3.974402  36.70667       7.948804  54.99538       7.948804  60.22832 6.598893  73.86692 5.380490  -13.63860      8.514402 
1 1 1 22 11 14 o 137.5721 2.457016  190.7228       4.749896  166.0525       9.499791  215.3932       9.499791  128.6057 3.693377  146.5384 3.241400  -17.93268      4.914032 
1 1 1 22 11 15 o 120.8454 2.496481  146.6328       4.265213  150.8011       8.530425  142.4646       8.530425  122.5700 3.479818  119.1207 3.580580  3.449265       4.992963 
1 1 1 22 11 16 o 30.64097 7.690399  8.595049       4.200588  7.108687       8.401175  10.08141       8.401175  29.17261 10.82421  32.10933 10.92728  -2.936712      15.38080 
1 1 1 22 11 17 o 64.19112 4.586625  42.66828       4.039027  30.95510       8.078053  54.38146       8.078053  55.06744 7.334692  73.31479 5.509157  -18.24735      9.173250 
1 1 1 22 11 18 o 70.79224 4.538791  51.13408       4.523710  45.65716       9.047421  56.61100       9.047421  66.92393 6.759480  74.66055 6.059037  -7.736610      9.077582 
1 1 1 22 11 19 o 31.71581 7.800238  8.288082       4.717583  16.22073       9.435166  0.3554344      9.435166  38.65542 11.42245  24.77621 10.62555  13.87921       15.60048 
1 1 1 22 11 20 o 88.57541 3.975025  79.95658       4.959925  71.95930       9.919850  87.95386       9.919850  84.06102 5.900386  93.08980 5.328108  -9.028778      7.950050 
1 1 1 22 11 21 o 46.66548 6.706883  24.60575       4.701427  6.203945       9.402855  43.00756       9.402855  28.79167 11.26338  64.53929 7.284597  -35.74762      13.41377 
1 1 1 22 11 22 o 109.6285 3.064260  121.6393       4.749896  118.9736       9.499791  124.3051       9.499791  108.4127 4.381309  110.8443 4.285194  -2.431633      6.128520 
1 1 1 22 11 23 o 48.33445 7.754753  24.36341       7.496434  24.36341       7.496434  ?              ?         48.33445 7.754753  ?        ?         ?              ?        
1 1 1 22 11 24 o 32.58818 9.671881  11.69702       6.753253  11.69702       6.753253  ?              ?         32.58818 9.671881  ?        ?         ?              ?        
1 1 1 22 11 25 o 47.70796 7.551805  23.91104       7.205624  23.91104       7.205624  ?              ?         47.70796 7.551805  ?        ?         ?              ?        
1 1 1 22 11 26 o 74.92008 5.197034  57.64499       7.787243  57.64499       7.787243  ?              ?         74.92008 5.197034  ?        ?         ?              ?        
1 1 1 22 11 27 o 50.17436 7.212783  26.62527       7.237936  26.62527       7.237936  ?              ?         50.17436 7.212783  ?        ?         ?              ?        
1 1 1 22 12 0  o 119.2150 4.472344  143.0139       10.63072  143.0139       10.63072  143.0139       10.63072  119.2150 4.472344  119.2150 4.472344  0.000000       0.000000 
1 1 1 22 12 1  o 102.5005 2.396542  105.3217       3.473563  103.4637       6.947125  107.1796       6.947125  101.5942 3.419056  103.4068 3.359123  -1.812622      4.793084 
1 1 1 22 12 2  o 84.45741 3.014547  71.78158       3.586656  64.52749       7.173312  79.03568       7.173312  80.16289 4.474210  88.75195 4.041214  -8.589058      6.029093 
1 1 1 22 12 3  o 107.8658 2.573964  116.6794       3.925934  118.8766       7.851868  114.4822       7.851868  108.8843 3.605602  106.8473 3.674342  2.037003       5.147927 
1 1 1 22 12 4  o 50.39886 4.628523  25.63974       3.295846  26.91607       6.591691  24.36341       6.591691  51.66509 6.379251  49.13263 6.708059  2.532459       9.257046 
1 1 1 22 12 6  o 164.6287 1.792663  271.6165       4.168275  255.6865       8.336551  287.5464       8.336551  159.7906 2.608587  169.4669 2.459641  -9.676285      3.585325 
1 1 1 22 12 7  o 156.8270 1.874515  247.1561       4.135963  218.2690       8.271927  276.0432       8.271927  147.6171 2.801818  166.0368 2.490991  -18.41974      3.749030 
1 1 1 22 12 8  o 117.6078 2.234940  138.6517       3.715904  134.4188       7.431809  142.8846       7.431809  115.8083 3.208670  119.4074 3.111954  -3.599174      4.469879 
1 1 1 22 12 9  o 133.8464 2.236258  179.5590       4.232900  178.5250       8.465800  180.5930       8.465800  133.4601 3.171660  134.2326 3.153407  -0.7725220     4.472516 
1 1 1 22 12 10 o 140.6327 2.018837  198.4455       4.006714  213.2606       8.013429  183.6303       8.013429  145.9000 2.746206  135.3654 2.959926  10.53464       4.037673 
1 1 1 22 12 11 o 94.51486 3.096445  89.82796       4.135963  85.98280       8.271927  93.67310       8.271927  92.48071 4.472244  96.54902 4.283797  -4.068306      6.192890 
1 1 1 22 12 12 o 95.62127 3.361932  94.02854       4.394461  66.56316       8.788922  121.4939       8.788922  81.25973 5.407920  109.9828 3.995589  -28.72308      6.723863 
1 1 1 22 12 13 o 111.8773 2.842882  126.1792       4.475242  111.6387       8.950483  140.7197       8.950483  105.3788 4.246813  118.3757 3.780542  -12.99683      5.685764 
1 1 1 22 12 14 o 139.1789 2.507049  195.9090       4.879144  229.5137       9.758288  162.3042       9.758288  151.2514 3.225851  127.1064 3.838629  24.14497       5.014098 
1 1 1 22 12 15 f 98.63184 3.309648  98.19681       4.604490  106.3072       9.208981  90.08646       9.208981  102.7433 4.481550  94.52039 4.871425  8.222878       6.619296 
1 1 1 22 12 16 o 47.60722 7.132944  24.71884       4.846832  12.79564       9.693664  36.64205       9.693664  35.43638 11.73777  59.77806 8.108046  -24.34167      14.26589 
1 1 1 22 12 17 o 79.15173 4.028088  63.50965       4.507554  65.30298       9.015107  61.71633       9.015107  80.28457 5.614471  78.01888 5.777516  2.265686       8.056176 
1 1 1 22 12 18 o 76.72014 4.486727  60.14919       4.846832  66.49854       9.693664  53.79984       9.693664  80.85813 5.994243  72.58214 6.677720  8.275993       8.973454 
1 1 1 22 12 19 o 103.8128 3.156699  109.1022       4.620646  118.7151       9.241293  99.48930       9.241293  108.4427 4.260911  99.18287 4.658715  9.259834       6.313397 
1 1 1 22 12 20 o 42.90759 7.976339  20.48594       4.959925  16.54385       9.919850  24.42803       9.919850  38.79586 11.76459  47.01932 10.77415  -8.223457      15.95268 
1 1 1 22 12 21 o 78.61797 4.984263  63.73584       5.541545  64.13975       11.08309  63.33194       11.08309  78.87485 7.025743  78.36109 7.071806  0.5137558      9.968527 
1 1 1 22 12 22 o 34.80716 9.586684  13.31263       6.882501  13.31263       6.882501  ?              ?         34.80716 9.586684  ?        ?         ?              ?        
1 1 1 22 12 23 o 56.79042 5.701987  35.60806       4.168275  49.50231       8.336551  21.71381       8.336551  69.36669 6.009045  44.21414 9.692369  25.15255       11.40397 
1 1 1 22 12 24 o 78.69826 5.115223  65.07680       5.638482  74.99666       11.27696  55.15695       11.27696  85.00072 6.633452  72.39580 7.788410  12.60492       10.23045 
1 1 1 22 12 25 o 50.44962 16.20607  32.95846       18.51490  32.95846       18.51490  ?              ?         50.44962 16.20607  ?        ?         ?              ?        
1 1 1 22 12 26 o 98.55755 7.786467  103.1406       15.34830  103.1406       15.34830  ?              ?         98.55755 7.786467  ?        ?         ?              ?        
1 1 1 22 12 27 o 78.36720 14.25718  77.16157       21.51993  77.16157       21.51993  ?              ?         78.36720 14.25718  ?        ?         ?              ?        
1 1 1 22 13 0  o 101.3087 5.422989  103.8191       10.92153  103.8191       10.92153  103.8191       10.92153  101.3087 5.422989  101.3087 5.422989  0.000000       0.000000 
1 1 1 22 13 1  o 190.7804 1.790440  364.4494       4.830676  363.7386       9.661352  365.1603       9.661352  190.5941 2.534536  190.9667 2.529591  -0.3726196     3.580880 
1 1 1 22 13 2  o 78.29221 2.939388  62.00713       3.215065  73.05791       6.430130  50.95636       6.430130  85.34960 3.766937  71.23482 4.513334  14.11478       5.878775 
1 1 1 22 13 3  o 207.0372 1.955280  429.6070       5.719262  407.5216       11.43852  451.6925       11.43852  201.7035 2.835480  212.3709 2.693054  -10.66737      3.910561 
1 1 1 22 13 4  o 122.5543 2.283808  150.5265       3.958246  150.7365       7.916492  150.3164       7.916492  122.6400 3.227534  122.4686 3.232050  0.1713638      4.567616 
1 1 1 22 13 5  f 169.5411 1.785770  287.8534       4.281368  291.9409       8.562737  283.7659       8.562737  170.7466 2.507440  168.3357 2.543352  2.410934       3.571539 
1 1 1 22 13 6  o 127.2715 2.174681  162.8859       3.893622  143.6924       7.787243  182.0793       7.787243  119.7311 3.251971  134.8119 2.888190  -15.08073      4.349363 
1 1 1 22 13 7  o 72.48665 3.640686  52.86278       3.732061  52.50735       7.464121  53.21821       7.464121  72.24147 5.166092  72.73182 5.131263  -0.4903488     7.281371 
1 1 1 22 13 8  o 71.49765 3.786861  51.47336       3.828998  51.34410       7.657995  51.60260       7.657995  71.40726 5.362196  71.58804 5.348656  -0.1807785     7.573722 
1 1 1 22 13 9  o 49.74159 5.184163  25.59127       3.522031  29.82417       7.044063  21.35837       7.044063  54.31466 6.484495  45.16852 8.090335  9.146137       10.36833 
1 1 1 22 13 10 o 45.62325 6.154304  21.71381       3.877466  24.71884       7.754931  18.70877       7.754931  49.30474 7.864285  41.94175 9.468624  7.362995       12.30861 
1 1 1 22 13 11 o 154.8253 2.081389  240.3382       4.556022  246.9622       9.112044  233.7142       9.112044  156.9645 2.902582  152.6861 2.983915  4.278381       4.162779 
1 1 1 22 13 12 o 145.0067 2.444550  211.1603       5.008393  221.6295       10.01679  200.6911       10.01679  148.6166 3.370008  141.3969 3.542083  7.219788       4.889101 
1 1 1 22 13 13 o 70.95721 4.476043  50.98867       4.491398  50.37474       8.982796  51.60260       8.982796  70.52460 6.368555  71.38982 6.291370  -0.8652191     8.952085 
1 1 1 22 13 14 o 67.38795 4.453981  46.14184       4.232900  42.23206       8.465800  50.05162       8.465800  64.48701 6.563958  70.28890 6.022146  -5.801895      8.907962 
1 1 1 22 13 15 o 73.35014 4.705416  54.96308       4.846832  47.59590       9.693664  62.33026       9.693664  68.32822 7.093457  78.37207 6.184387  -10.04385      9.410832 
1 1 1 22 13 16 o 49.99851 5.996009  26.10827       4.152120  25.26815       8.304239  26.94839       8.304239  48.78289 8.836232  51.21413 8.107372  -2.431236      11.99202 
1 1 1 22 13 17 o 41.15574 7.180562  18.49874       4.394461  27.10995       8.788922  9.887537       8.788922  50.40338 9.047016  31.90810 11.15318  18.49528       14.36112 
1 1 1 22 13 18 o 44.51890 6.423806  22.08540       4.152120  7.851868       8.304239  36.31893       8.304239  29.52225 10.78838  59.51555 6.976530  -29.99330      12.84761 
1 1 1 22 13 19 o 32.70587 7.556420  9.693664       4.523710  18.35334       9.047421  1.033991       9.047421  40.76683 10.88737  24.64491 10.48156  16.12192       15.11284 
1 1 1 22 13 20 o 127.9893 3.034818  165.7132       5.493076  166.6664       10.98615  164.7600       10.98615  128.3616 4.279376  127.6169 4.304349  0.7447586      6.069636 
1 1 1 22 13 21 o 23.78790 10.48402  -1.357113      9.693664  -1.357113      9.693664  ?              ?         23.78790 10.48402  ?        ?         ?              ?        
1 1 1 22 13 22 o 29.94960 9.142676  9.661352       5.977760  9.661352       5.977760  ?              ?         29.94960 9.142676  ?        ?         ?              ?        
1 1 1 22 13 23 o 38.47824 7.194718  15.89761       5.331515  15.89761       5.331515  ?              ?         38.47824 7.194718  ?        ?         ?              ?        
1 1 1 22 13 24 o 56.65355 13.44487  38.58078       15.02518  38.58078       15.02518  ?              ?         56.65355 13.44487  ?        ?         ?              ?        
1 1 1 22 13 25 o 85.45885 10.79483  81.62065       18.45027  81.62065       18.45027  ?              ?         85.45885 10.79483  ?        ?         ?              ?        
1 1 1 22 13 26 o 65.05525 16.12770  56.70794       20.90600  56.70794       20.90600  ?              ?         65.05525 16.12770  ?        ?         ?              ?        
1 1 1 22 13 27 o 41.92376 16.68585  23.10323       20.93831  23.10323       20.93831  ?              ?         41.92376 16.68585  ?        ?         ?              ?        
1 1 1 22 14 0  o 36.07599 14.37217  18.28871       9.984474  18.28871       9.984474  18.28871       9.984474  36.07599 14.37217  36.07599 14.37217  0.000000       0.000000 
1 1 1 22 14 1  o 101.3132 2.439635  103.0275       3.489719  109.8292       6.979438  96.22577       6.979438  104.6699 3.334023  97.95638 3.562524  6.713562       4.879271 
1 1 1 22 14 2  o 184.9798 1.797176  342.6710       4.701427  343.0588       9.402855  342.2833       9.402855  185.0846 2.540150  184.8750 2.543030  0.2096252      3.594352 
1 1 1 22 14 3  o 36.06596 6.343178  13.78116       3.263534  10.53378       6.527067  17.02854       6.527067  31.91891 9.515746  40.21302 8.390125  -8.294113      12.68636 
1 1 1 22 14 4  o 112.0238 2.558841  126.8416       4.006714  104.6916       8.013429  148.9916       8.013429  102.1375 3.922862  121.9101 3.286613  -19.77261      5.117682 
1 1 1 22 14 5  o 127.8557 2.171578  163.8552       3.925934  160.5271       7.851868  167.1834       7.851868  126.5542 3.102177  129.1572 3.039655  -2.603065      4.343156 
1 1 1 22 14 6  o 215.3162 1.650440  464.3103       5.024549  475.4742       10.04910  453.1465       10.04910  217.9086 2.305806  212.7238 2.362007  5.184860       3.300881 
1 1 1 22 14 7  o 199.1470 1.880042  397.9249       5.283047  367.2929       10.56609  428.5569       10.56609  191.4562 2.759402  206.8378 2.554198  -15.38161      3.760083 
1 1 1 22 14 8  o 109.9918 2.711771  121.4939       4.216744  117.8103       8.433488  125.1775       8.433488  108.3173 3.892956  111.6662 3.776203  -3.348961      5.423543 
1 1 1 22 14 9  o 48.32632 4.922112  23.68485       3.360470  24.91272       6.720941  22.45699       6.720941  49.59671 6.775591  47.05593 7.141438  2.540775       9.844225 
1 1 1 22 14 10 o 59.68261 4.756339  36.14122       4.006714  33.57239       8.013429  38.71003       8.013429  57.53054 6.964499  61.83468 6.479721  -4.304138      9.512677 
1 1 1 22 14 11 o 140.8161 2.304339  198.9625       4.588334  195.1981       9.176668  202.7268       9.176668  139.4795 3.289612  142.1527 3.227749  -2.673248      4.608678 
1 1 1 22 14 12 o 61.67045 4.692829  38.90390       4.039027  31.76291       8.078053  46.04491       8.078053  55.88081 7.227932  67.46009 5.987283  -11.57928      9.385657 
1 1 1 22 14 13 o 72.86320 4.531312  53.91293       4.669115  53.44440       9.338230  54.38146       9.338230  72.54169 6.436457  73.18472 6.379905  -0.6430283     9.062625 
1 1 1 22 14 14 o 85.56435 3.447775  75.04512       4.071339  56.38481       8.142678  93.70541       8.142678  74.66009 5.453167  96.46860 4.220377  -21.80851      6.895550 
1 1 1 22 14 15 o 28.83356 7.204467  0.5169953      4.862988  17.25472       9.725976  -16.22073      9.725976  39.90418 11.53550  17.76293 8.634208  22.14125       14.40893 
1 1 1 22 14 16 o 187.4077 2.188492  352.8332       5.800042  349.3274       11.60008  356.3391       11.60008  186.4723 3.110404  188.3431 3.079510  -1.870728      4.376985 
1 1 1 22 14 17 o 30.21155 6.538521  3.812842       4.297524  20.42132       8.595049  -12.79564      8.595049  43.24544 10.10878  17.17766 8.295885  26.06778       13.07704 
1 1 1 22 14 18 o 29.90939 7.522845  7.593370       4.265213  13.31263       8.530425  1.874108       8.530425  35.19718 10.95789  24.62160 10.31007  10.57559       15.04569 
1 1 1 22 14 19 o 112.4313 2.906315  127.7625       4.620646  125.7268       9.241293  129.7982       9.241293  111.5260 4.143111  113.3366 4.076923  -1.810585      5.812630 
1 1 1 22 14 20 o 149.0331 2.469024  223.9721       5.202266  217.6874       10.40453  230.2568       10.40453  146.9246 3.540773  151.1416 3.441982  -4.216995      4.938047 
1 1 1 22 14 21 o 68.69272 5.145816  49.06610       4.992237  46.23878       9.984474  51.89342       9.984474  66.63477 7.491940  70.75066 7.056099  -4.115898      10.29163 
1 1 1 22 14 22 f 76.03984 4.671881  60.84389       4.895300  45.65716       9.790600  76.03064       9.790600  66.05379 7.411081  86.02589 5.690497  -19.97209      9.343761 
1 1 1 22 14 23 o 55.49390 15.45085  38.74234       17.77172  38.74234       17.77172  ?              ?         55.49390 15.45085  ?        ?         ?              ?        
1 1 1 22 14 24 o 50.33112 15.91169  32.92615       17.90097  32.92615       17.90097  ?              ?         50.33112 15.91169  ?        ?         ?              ?        
1 1 1 22 14 25 o 29.69698 13.26103  -0.9693664E-01 16.12379  -0.9693664E-01 16.12379  ?              ?         29.69698 13.26103  ?        ?         ?              ?        
1 1 1 22 14 27 o 72.76869 13.56006  66.95091       18.99958  66.95091       18.99958  ?              ?         72.76869 13.56006  ?        ?         ?              ?        
1 1 1 22 15 0  o 360.9979 3.979717  1306.286       28.72556  1306.286       28.72556  1306.286       28.72556  360.9979 3.979717  360.9979 3.979717  0.000000       0.000000 
1 1 1 22 15 1  f 97.12588 2.587773  94.65863       3.554343  95.61184       7.108687  93.70541       7.108687  97.61658 3.641127  96.63517 3.678106  0.9814148      5.175545 
1 1 1 22 15 2  o 113.8228 2.304917  130.1536       3.699748  141.3982       7.399497  118.9089       7.399497  118.7623 3.115254  108.8832 3.397904  9.879074       4.609833 
1 1 1 22 15 3  o 156.6021 2.018918  246.8007       4.442930  214.8762       8.885859  278.7252       8.885859  146.4092 3.034596  166.7950 2.663707  -20.38571      4.037835 
1 1 1 22 15 4  o 30.45235 6.381520  7.076375       3.715904  -4.071339      7.431809  18.22409       7.431809  19.47464 8.835190  41.43007 9.210571  -21.95543      12.76304 
1 1 1 22 15 5  o 73.18634 3.756762  54.65611       3.812841  42.42594       7.625682  66.88628       7.625682  64.83083 5.881216  81.54184 4.675933  -16.71101      7.513524 
1 1 1 22 15 6  o 151.4716 1.983568  229.9337       4.249056  230.4184       8.498112  229.4490       8.498112  151.6316 2.802224  151.3116 2.808150  0.3199921      3.967136 
1 1 1 22 15 7  o 18.09040 5.971236  -7.657995      3.812841  -11.30927      7.625682  -4.006714      7.625682  16.37325 7.884438  19.80755 8.969853  -3.434301      11.94247 
1 1 1 22 15 8  o 200.1902 1.822991  401.9316       5.153798  377.3097       10.30760  426.5535       10.30760  194.0405 2.656042  206.3398 2.497724  -12.29929      3.645982 
1 1 1 22 15 9  o 60.90076 5.063701  38.11226       4.281368  46.33571       8.562737  29.88880       8.562737  67.65228 6.328492  54.14923 7.906609  13.50304       10.12740 
1 1 1 22 15 10 o 170.0419 2.177259  290.0667       5.234579  282.9257       10.46916  297.2077       10.46916  167.9421 3.116895  172.1417 3.040855  -4.199554      4.354518 
1 1 1 22 15 11 o 107.8643 2.828677  117.3256       4.297524  105.2409       8.595049  129.4104       8.595049  102.2625 4.202445  113.4662 3.787494  -11.20367      5.657354 
1 1 1 22 15 12 o 28.48212 7.845962  5.509233       4.588334  3.554343       9.176668  7.464121       9.176668  26.86183 10.90438  30.10242 11.28410  -3.240587      15.69192 
1 1 1 22 15 13 f 97.69405 3.426572  96.33887       4.733739  97.80907       9.467479  94.86867       9.467479  98.44650 4.808439  96.94159 4.883084  1.504906       6.853145 
1 1 1 22 15 14 o 85.78610 3.597568  74.46349       4.362149  77.29082       8.724298  71.63618       8.724298  87.43399 4.989077  84.13821 5.184504  3.295776       7.195136 
1 1 1 22 15 15 o 57.82814 4.865934  34.41251       3.942090  29.11330       7.884180  39.71171       7.884180  53.24628 7.403503  62.41000 6.316441  -9.163712      9.731869 
1 1 1 22 15 16 o 56.27257 5.757787  34.67101       4.152120  49.08225       8.304239  20.25976       8.304239  69.41027 5.981997  43.13486 9.839926  26.27541       11.51557 
1 1 1 22 15 17 o 108.6771 2.810596  119.2805       4.313681  112.0911       8.627361  126.4700       8.627361  105.3694 4.093865  111.9848 3.852022  -6.615440      5.621192 
1 1 1 22 15 18 o 55.33135 5.376109  31.82753       4.184432  35.47881       8.368864  28.17625       8.368864  58.63082 7.136915  52.03188 8.042053  6.598934       10.75222 
1 1 1 22 15 19 o 24.53685 6.769453  0.1454050      4.039027  10.46916       8.078053  -10.17835      8.078053  31.77934 10.71508  17.29436 8.275813  14.48497       13.53891 
1 1 1 22 15 20 o 33.18803 11.25849  11.60008       8.918171  11.60008       8.918171  ?              ?         33.18803 11.25849  ?        ?         ?              ?        
1 1 1 22 15 21 o 20.57246 7.926829  3.166597       4.620646  3.166597       4.620646  ?              ?         20.57246 7.926829  ?        ?         ?              ?        
1 1 1 22 15 22 o 41.12376 15.68851  18.57952       17.96559  18.57952       17.96559  ?              ?         41.12376 15.68851  ?        ?         ?              ?        
1 1 1 22 15 23 o 29.59069 13.52632  -4.943769      18.06253  -4.943769      18.06253  ?              ?         29.59069 13.52632  ?        ?         ?              ?        
1 1 1 22 15 24 o 55.19767 15.88428  40.00252       18.48259  40.00252       18.48259  ?              ?         55.19767 15.88428  ?        ?         ?              ?        
1 1 1 22 15 25 o 41.99614 16.48989  22.23080       20.19513  22.23080       20.19513  ?              ?         41.99614 16.48989  ?        ?         ?              ?        
1 1 1 22 16 0  o 116.1582 4.016219  135.7113       9.305918  135.7113       9.305918  135.7113       9.305918  116.1582 4.016219  116.1582 4.016219  0.000000       0.000000 
1 1 1 22 16 1  o 27.55815 6.573349  4.798364       3.635124  13.66807       7.270248  -4.071339      7.270248  35.90728 9.836907  19.20901 8.721866  16.69827       13.14670 
1 1 1 22 16 2  o 129.9035 2.128388  169.1868       3.909778  171.6425       7.819556  166.7310       7.819556  130.8487 2.988014  128.9583 3.031817  1.890427       4.256776 
1 1 1 22 16 3  o 31.58947 7.000128  10.21066       3.473563  10.27528       6.947125  10.14603       6.947125  31.66792 9.894773  31.51102 9.904576  0.1568985      14.00026 
1 1 1 22 16 4  o 109.6490 2.800345  123.0934       4.216744  156.6819       8.433488  89.50484       8.433488  124.9654 3.374330  94.33261 4.470081  30.63278       5.600689 
1 1 1 22 16 5  o 259.0275 1.808259  672.2717       6.624004  673.8389       13.24801  670.7047       13.24801  259.3300 2.554276  258.7249 2.560250  0.6050110      3.616518 
1 1 1 22 16 6  o 95.72472 3.126932  92.18674       4.232900  91.18507       8.465800  93.18842       8.465800  95.20151 4.446253  96.24792 4.397913  -1.046410      6.253863 
1 1 1 22 16 7  o 34.53703 7.238868  12.52098       3.796685  13.70038       7.593370  11.34159       7.593370  35.92657 10.13122  33.14748 10.34230  2.779095       14.47774 
1 1 1 22 16 8  o 61.57744 4.970588  38.88775       4.265213  31.37516       8.530425  46.40034       8.530425  55.47732 7.688208  67.67755 6.302255  -12.20023      9.941175 
1 1 1 22 16 9  o 87.55855 3.390528  77.66241       4.168275  67.04784       8.336551  88.27698       8.336551  81.49713 5.114628  93.61996 4.452336  -12.12283      6.781056 
1 1 1 22 16 10 o 46.42391 7.126117  23.26479       4.556022  19.80739       9.112044  26.72220       9.112044  42.75508 10.67685  50.09274 9.440923  -7.337658      14.25223 
1 1 1 22 16 11 o 43.29955 7.076692  20.34054       4.297524  25.62359       8.595049  15.05749       8.595049  49.11084 9.092533  37.48826 10.84639  11.62257       14.15338 
1 1 1 22 16 12 o 60.68184 5.668390  39.09777       4.556022  50.69786       9.112044  27.49769       9.112044  70.58108 6.455019  50.78261 9.319620  19.79847       11.33678 
1 1 1 22 16 13 o 58.38687 5.436851  35.17184       4.459085  39.74403       8.918171  30.59967       8.918171  62.30229 7.157178  54.47146 8.186096  7.830830       10.87370 
1 1 1 22 16 14 f 103.8219 3.202531  108.9245       4.701427  106.7272       9.402855  111.1217       9.402855  102.7637 4.574986  104.8801 4.482669  -2.116348      6.405062 
1 1 1 22 16 15 o 55.16229 5.449686  31.53672       4.216744  27.04532       8.433488  36.02812       8.433488  51.09122 8.253365  59.23336 7.118866  -8.142147      10.89937 
1 1 1 22 16 16 o 92.39862 3.520045  86.77445       4.588334  79.84348       9.176668  93.70541       9.176668  88.64805 5.175900  96.14920 4.772098  -7.501152      7.040090 
1 1 1 22 16 17 o 38.05663 7.416910  15.96223       4.184432  12.44020       8.368864  19.48426       8.368864  34.08087 10.89033  42.03239 10.07189  -7.951519      14.83382 
1 1 1 22 16 18 f 125.2426 2.673994  158.7822       4.717583  142.7230       9.435166  174.8414       9.435166  118.8314 3.969982  131.6538 3.583324  -12.82244      5.347987 
1 1 1 22 16 19 o 65.95414 4.741316  45.78640       4.281368  58.54973       8.562737  33.02308       8.562737  75.63005 5.660936  56.27823 7.607503  19.35182       9.482632 
1 1 1 22 16 20 o 50.57887 8.336967  27.07763       8.433488  27.07763       8.433488  ?              ?         50.57887 8.336967  ?        ?         ?              ?        
1 1 1 22 16 21 o 49.13405 15.39543  30.08267       16.80235  30.08267       16.80235  ?              ?         49.13405 15.39543  ?        ?         ?              ?        
1 1 1 22 16 22 o 22.94143 11.14758  -22.16618      16.18842  -22.16618      16.18842  ?              ?         22.94143 11.14758  ?        ?         ?              ?        
1 1 1 22 16 23 o 33.59723 14.80529  3.683592       19.32270  3.683592       19.32270  ?              ?         33.59723 14.80529  ?        ?         ?              ?        
1 1 1 22 16 24 o 27.94391 13.09489  -9.015107      18.41796  -9.015107      18.41796  ?              ?         27.94391 13.09489  ?        ?         ?              ?        
1 1 1 22 17 0  o 51.48881 13.00760  31.60134       11.56777  31.60134       11.56777  31.60134       11.56777  51.48881 13.00760  51.48881 13.00760  0.000000       0.000000 
1 1 1 22 17 1  o 126.7584 2.316376  161.2218       4.152120  159.0084       8.304239  163.4352       8.304239  125.8853 3.298335  127.6315 3.253210  -1.746155      4.632752 
1 1 1 22 17 2  o 241.4046 1.661052  583.7686       5.670794  583.8817       11.34159  583.6555       11.34159  241.4281 2.348854  241.3812 2.349310  0.4684448E-01  3.322104 
1 1 1 22 17 3  o 34.24140 6.963140  12.08477       3.748217  17.48091       7.496434  6.688628       7.496434  40.46669 9.428600  28.01611 10.24904  12.45058       13.92628 
1 1 1 22 17 4  o 116.9071 2.609252  137.2784       4.313681  135.6144       8.627361  138.9425       8.627361  116.1954 3.712436  117.6189 3.667508  -1.423416      5.218505 
1 1 1 22 17 5  o 156.0103 2.118026  244.2642       4.669115  232.7449       9.338230  255.7835       9.338230  152.3184 3.065364  159.7021 2.923640  -7.383682      4.236051 
1 1 1 22 17 6  o 48.86562 5.951610  25.33278       3.925934  32.24759       7.851868  18.41796       7.851868  56.29564 6.973780  41.43560 9.646400  14.86004       11.90322 
1 1 1 22 17 7  o 84.84380 3.732500  72.78326       4.475242  75.96602       8.950483  69.60050       8.950483  86.71945 5.160598  82.96814 5.393928  3.751312       7.465000 
1 1 1 22 17 8  o 32.98153 7.668226  10.59840       4.313681  15.28368       8.627361  5.913135       8.627361  37.74964 10.84884  28.21343 10.84017  9.536211       15.33645 
1 1 1 22 17 9  o 58.58708 5.125669  35.10722       4.232900  38.32228       8.465800  31.89215       8.465800  61.33092 6.901739  55.84325 7.579967  5.487667       10.25134 
1 1 1 22 17 10 o 147.5345 2.362151  218.7214       4.927613  223.5359       9.855226  213.9069       9.855226  149.1662 3.303438  145.9029 3.377324  3.263321       4.724301 
1 1 1 22 17 11 o 33.67133 7.193302  9.855226       4.475242  21.48762       8.950483  -1.777172      8.950483  44.46439 10.26510  22.87827 10.07979  21.58612       14.38660 
1 1 1 22 17 12 o 81.91980 4.183661  68.27570       4.846832  68.01721       9.693664  68.53421       9.693664  81.76203 5.927974  82.07758 5.905184  -0.3155441     8.367322 
1 1 1 22 17 13 o 43.06874 6.645354  19.45195       4.830676  38.80697       9.661352  0.9693664E-01  9.661352  61.30643 7.879559  24.83105 10.70306  36.47538       13.29071 
1 1 1 22 17 14 o 53.49375 6.155661  33.73395       4.216744  57.06337       8.433488  10.40453       8.433488  74.88945 5.630624  32.09806 10.94827  42.79139       12.31132 
1 1 1 22 17 15 f 72.86443 4.252315  54.44608       4.362149  48.62989       8.724298  60.26228       8.724298  68.87332 6.333583  76.85553 5.675777  -7.982208      8.504630 
1 1 1 22 17 16 f 89.84586 3.331819  81.86300       4.232900  83.36551       8.465800  80.36047       8.465800  90.68202 4.667850  89.00969 4.755550  1.672333       6.663638 
1 1 1 22 17 17 o 50.11545 6.507388  28.24088       4.378305  41.32732       8.756610  15.15443       8.756610  63.24279 6.923011  36.98811 11.02072  26.25467       13.01478 
1 1 1 22 17 18 o 84.76302 3.396558  73.10639       4.071339  72.25011       8.142678  73.96265       8.142678  84.25792 4.831996  85.26811 4.774750  -1.010193      6.793116 
1 1 1 22 17 19 o 33.20767 10.41753  12.14939       7.690307  12.14939       7.690307  ?              ?         33.20767 10.41753  ?        ?         ?              ?        
1 1 1 22 17 20 o 18.21109 8.260819  -2.940411      6.494755  -2.940411      6.494755  ?              ?         18.21109 8.260819  ?        ?         ?              ?        
1 1 1 22 17 21 o 32.80290 14.08368  5.331515       16.60848  5.331515       16.60848  ?              ?         32.80290 14.08368  ?        ?         ?              ?        
1 1 1 22 17 22 o 37.85542 15.57289  13.34494       18.96727  13.34494       18.96727  ?              ?         37.85542 15.57289  ?        ?         ?              ?        
1 1 1 22 17 23 o 49.58943 14.33848  31.79522       15.02518  31.79522       15.02518  ?              ?         49.58943 14.33848  ?        ?         ?              ?        
1 1 1 22 17 24 o 56.79391 16.85929  46.62653       20.51826  46.62653       20.51826  ?              ?         56.79391 16.85929  ?        ?         ?              ?        
1 1 1 22 18 0  o 17.59203 11.88653  -4.039027      11.79396  -4.039027      11.79396  -4.039027      11.79396  17.59203 11.88653  17.59203 11.88653  0.000000       0.000000 
1 1 1 22 18 1  o 65.39922 4.384543  43.39531       4.055182  43.26605       8.110365  43.52455       8.110365  65.30041 6.210042  65.49804 6.191305  -0.1976318     8.769087 
1 1 1 22 18 2  o 66.94172 4.461919  45.54406       4.216744  48.59757       8.433488  42.49056       8.433488  69.22243 6.091586  64.66100 6.521309  4.561432       8.923839 
1 1 1 22 18 3  o 32.23466 7.527841  10.35606       4.039027  7.981117       8.078053  12.73101       8.078053  29.69702 10.66112  34.77230 10.63081  -5.075279      15.05568 
1 1 1 22 18 4  o 179.9465 1.873155  324.7216       4.766051  331.5879       9.532103  317.8553       9.532103  181.8544 2.620807  178.0386 2.676976  3.815765       3.746309 
1 1 1 22 18 5  o 55.78525 5.756582  33.63702       4.152120  20.51826       8.304239  46.75578       8.304239  43.68326 9.754230  67.88723 6.116201  -24.20397      11.51316 
1 1 1 22 18 6  o 39.37497 7.367398  16.70542       4.297524  22.16618       8.595049  11.24465       8.595049  45.41210 9.744412  33.33783 11.05263  12.07427       14.73480 
1 1 1 22 18 7  o 113.1729 2.877237  128.9742       4.604490  126.6962       9.208981  131.2522       9.208981  112.1665 4.105051  114.1793 4.032683  -2.012871      5.754474 
1 1 1 22 18 8  o 67.78497 4.963535  47.78976       4.620646  60.61771       9.241293  34.96181       9.241293  77.24721 5.981636  58.32273 7.922548  18.92447       9.927071 
1 1 1 22 18 9  o 76.48221 4.568344  59.98763       4.895300  50.76249       9.790600  69.21276       9.790600  70.45130 6.948488  82.51311 5.932754  -12.06181      9.136687 
1 1 1 22 18 10 o 97.94198 3.612702  97.32440       4.992237  104.9178       9.984474  89.73102       9.984474  101.8184 4.903078  94.06551 5.307191  7.752930       7.225403 
1 1 1 22 18 11 o 35.77810 8.167007  13.55497       4.701427  13.08645       9.402855  14.02350       9.402855  35.30444 11.56037  36.25176 11.53941  -0.9473228     16.33401 
1 1 1 22 18 12 o 37.12626 7.888793  14.49203       4.766051  21.48762       9.532103  7.496434       9.532103  44.13217 10.85915  30.12035 11.44601  14.01183       15.77759 
1 1 1 22 18 13 o 41.82277 8.030996  19.50042       4.895300  17.12547       9.790600  21.87537       9.790600  39.33363 11.63965  44.31190 11.06825  -4.978271      16.06199 
1 1 1 22 18 14 o 72.39323 4.040861  54.26836       4.039027  41.03651       8.078053  67.50021       8.078053  63.25435 6.385374  81.53210 4.953910  -18.27774      8.081722 
1 1 1 22 18 15 o 95.11343 3.379685  91.91210       4.539866  97.35670       9.079732  86.46749       9.079732  97.97560 4.633670  92.25127 4.921196  5.724327       6.759369 
1 1 1 22 18 16 o 123.3446 2.694029  154.0000       4.685271  140.3966       9.370542  167.6035       9.370542  117.8302 3.976292  128.8590 3.635968  -11.02882      5.388057 
1 1 1 22 18 17 o 100.5246 3.377489  102.9306       4.798364  107.1796       9.596727  98.68150       9.596727  102.6380 4.675035  98.41114 4.875834  4.226891       6.754977 
1 1 1 22 18 18 o 24.74173 10.11343  3.392782       7.948804  3.392782       7.948804  ?              ?         24.74173 10.11343  ?        ?         ?              ?        
1 1 1 22 18 19 o 135.4199 2.281436  185.2944       4.362149  173.2258       8.724298  197.3630       8.724298  130.9639 3.330801  139.8759 3.118585  -8.911987      4.562873 
1 1 1 22 18 20 o 58.05145 4.926029  34.50945       5.719262  34.50945       5.719262  ?              ?         58.05145 4.926029  ?        ?         ?              ?        
1 1 1 22 18 21 o 32.24404 13.63272  6.365506       15.15443  6.365506       15.15443  ?              ?         32.24404 13.63272  ?        ?         ?              ?        
1 1 1 22 18 22 o 79.77473 11.38171  73.44566       18.15946  73.44566       18.15946  ?              ?         79.77473 11.38171  ?        ?         ?              ?        
1 1 1 22 18 24 o 42.17546 15.78144  25.20353       17.93328  25.20353       17.93328  ?              ?         42.17546 15.78144  ?        ?         ?              ?        
1 1 1 22 19 0  f 113.4137 4.085733  129.5720       9.241293  129.5720       9.241293  129.5720       9.241293  113.4137 4.085733  113.4137 4.085733  0.000000       0.000000 
1 1 1 22 19 1  o 196.1196 1.776648  385.6462       4.927613  386.5187       9.855226  384.7738       9.855226  196.3420 2.509709  195.8972 2.515408  0.4448395      3.553296 
1 1 1 22 19 2  o 105.5402 3.154467  112.9312       4.669115  96.32271       9.338230  129.5397       9.338230  97.67184 4.780411  113.4085 4.117078  -15.73663      6.308935 
1 1 1 22 19 3  o 82.96962 3.861047  69.79438       4.523710  65.46455       9.047421  74.12422       9.047421  80.36034 5.629282  85.57891 5.286010  -5.218575      7.722093 
1 1 1 22 19 4  o 30.48278 7.759089  8.514269       4.281368  8.465800       8.562737  8.562737       8.562737  30.43640 10.97136  30.52916 10.97466  -0.9275246E-01 15.51818 
1 1 1 22 19 5  f 86.72217 3.662724  76.14373       4.491398  74.60889       8.982796  77.67856       8.982796  85.83726 5.232457  87.60708 5.126752  -1.769821      7.325449 
1 1 1 22 19 6  o 136.8365 2.624886  189.4142       5.040706  162.6274       10.08141  216.2010       10.08141  127.0486 3.967541  146.6244 3.437836  -19.57578      5.249771 
1 1 1 22 19 7  o 83.86268 3.885736  71.42615       4.604490  68.04952       9.208981  74.80278       9.208981  81.84949 5.625558  85.87586 5.361798  -4.026367      7.771472 
1 1 1 22 19 8  o 76.99825 4.424792  60.89237       4.766051  50.79480       9.532103  70.98994       9.532103  70.44124 6.765996  83.55526 5.704072  -13.11402      8.849584 
1 1 1 22 19 9  o 98.00581 3.354388  97.35670       4.636803  89.24634       9.273605  105.4671       9.273605  93.86811 4.939700  102.1435 4.539498  -8.275398      6.708776 
1 1 1 22 19 10 o 29.48909 7.469818  5.153798       4.620646  15.44524       9.241293  -5.137642      9.241293  37.65194 11.34259  21.32623 9.723087  16.32572       14.93964 
1 1 1 22 19 11 o 52.76311 6.660002  29.98573       4.814519  24.88040       9.629039  35.09106       9.629039  47.49847 10.42034  58.02776 8.296925  -10.52929      13.32000 
1 1 1 22 19 12 o 68.81112 4.869005  48.88838       4.717583  43.78305       9.435166  53.99371       9.435166  65.10145 7.246511  72.52079 6.505146  -7.419342      9.738010 
1 1 1 22 19 13 o 27.17201 11.01216  4.297524       9.338230  4.297524       9.338230  ?              ?         27.17201 11.01216  ?        ?         ?              ?        
1 1 1 22 19 14 o 98.99831 3.459033  100.0063       4.814519  112.2526       9.629039  87.75998       9.629039  105.1834 4.577261  92.81319 5.187323  12.37024       6.918067 
1 1 1 22 19 15 o 136.9269 2.636597  189.4465       5.105330  191.7084       10.21066  187.1846       10.21066  137.7528 3.706153  136.1009 3.751135  1.651886       5.273195 
1 1 1 22 19 16 o 82.46225 3.659977  69.55204       4.265213  72.50861       8.530425  66.59548       8.530425  84.25492 5.062271  80.66957 5.287263  3.585350       7.319954 
1 1 1 22 19 17 o 40.01074 10.25077  18.09484       8.239614  18.09484       8.239614  ?              ?         40.01074 10.25077  ?        ?         ?              ?        
1 1 1 22 19 18 o 107.1169 3.094846  116.8248       4.685271  112.0911       9.370542  121.5586       9.370542  104.9073 4.466108  109.3265 4.285577  -4.419243      6.189692 
1 1 1 22 19 19 o 26.07728 10.26850  5.331515       7.851868  5.331515       7.851868  ?              ?         26.07728 10.26850  ?        ?         ?              ?        
1 1 1 22 19 20 o 44.21561 14.67612  24.55728       15.15443  24.55728       15.15443  ?              ?         44.21561 14.67612  ?        ?         ?              ?        
1 1 1 22 19 21 o 25.81850 12.43580  -18.54721      18.99958  -18.54721      18.99958  ?              ?         25.81850 12.43580  ?        ?         ?              ?        
1 1 1 22 19 22 o 32.63567 14.53518  4.329836       19.25808  4.329836       19.25808  ?              ?         32.63567 14.53518  ?        ?         ?              ?        
1 1 1 22 19 23 o 36.38931 14.68613  15.92992       16.51154  15.92992       16.51154  ?              ?         36.38931 14.68613  ?        ?         ?              ?        
1 1 1 22 20 0  o 19.15626 12.72819  -1.454050      12.40789  -1.454050      12.40789  -1.454050      12.40789  19.15626 12.72819  19.15626 12.72819  0.000000       0.000000 
1 1 1 22 20 1  o 70.05502 4.402748  50.14856       4.345993  45.30172       8.691985  54.99538       8.691985  66.59572 6.525934  73.51433 5.911763  -6.918610      8.805496 
1 1 1 22 20 2  o 102.4696 2.926070  106.0325       4.232900  113.1897       8.465800  98.87537       8.465800  105.9620 3.994735  98.97731 4.276637  6.984657       5.852139 
1 1 1 22 20 3  o 39.49954 6.807010  17.06085       3.909778  23.71717       7.819556  10.40453       7.819556  47.13977 8.614109  31.85931 10.54223  15.28046       13.61402 
1 1 1 22 20 4  o 26.66934 7.617812  3.958246       4.442930  4.685271       8.885859  3.231221       8.885859  27.23919 10.86094  26.09948 10.68477  1.139713       15.23562 
1 1 1 22 20 5  o 47.86848 6.500180  24.44419       4.297524  20.80906       8.595049  28.07932       8.595049  43.67101 10.04394  52.06595 8.254003  -8.394943      13.00036 
1 1 1 22 20 6  o 47.27345 7.008420  24.34726       4.539866  21.45531       9.079732  27.23919       9.079732  44.23252 10.42254  50.31438 9.372425  -6.081863      14.01684 
1 1 1 22 20 7  o 73.74118 4.799870  57.85501       4.701427  35.70500       9.402855  80.00504       9.402855  58.72242 8.006188  88.75994 5.296790  -30.03753      9.599741 
1 1 1 22 20 8  o 44.92903 7.818406  22.48930       4.959925  19.22577       9.919850  25.75283       9.919850  41.53293 11.53697  48.32513 10.55501  -6.792202      15.63681 
1 1 1 22 20 9  o 36.27161 12.06575  14.05581       10.24297  14.05581       10.24297  ?              ?         36.27161 12.06575  ?        ?         ?              ?        
1 1 1 22 20 10 o 78.58178 4.320134  63.21885       4.798364  65.59380       9.596727  60.84390       9.596727  80.09291 5.990997  77.07065 6.225929  3.022263       8.640268 
1 1 1 22 20 11 o 35.23678 11.32964  13.40957       9.047421  13.40957       9.047421  ?              ?         35.23678 11.32964  ?        ?         ?              ?        
1 1 1 22 20 12 o 20.64478 9.321368  -3.328158      8.174990  -3.328158      8.174990  ?              ?         20.64478 9.321368  ?        ?         ?              ?        
1 1 1 22 20 13 o 24.52894 10.37694  1.647923       8.788922  1.647923       8.788922  ?              ?         24.52894 10.37694  ?        ?         ?              ?        
1 1 1 22 20 14 o 70.78602 5.122103  53.04050       4.992237  66.40160       9.984474  39.67940       9.984474  80.22369 6.222897  61.34835 8.137524  18.87533       10.24421 
1 1 1 22 20 15 o 72.56836 4.489017  54.49454       4.604490  52.50735       9.208981  56.48175       9.208981  71.19917 6.467056  73.93755 6.227540  -2.738380      8.978033 
1 1 1 22 20 16 o 86.57418 3.879998  76.96770       4.749896  75.64290       9.499791  78.29249       9.499791  85.80905 5.535424  87.33931 5.438439  -1.530258      7.759996 
1 1 1 22 20 17 o 72.44244 4.521893  54.63995       4.620646  50.27780       9.241293  59.00210       9.241293  69.43167 6.654955  75.45321 6.123857  -6.021538      9.043785 
1 1 1 22 20 18 o 24.38810 9.886225  3.748217       7.528745  3.748217       7.528745  ?              ?         24.38810 9.886225  ?        ?         ?              ?        
1 1 1 22 20 19 o 140.0791 3.142547  202.2906       6.139321  240.0797       12.27864  164.5015       12.27864  153.5676 3.997797  126.5906 4.849745  26.97699       6.285094 
1 1 1 22 20 20 o 85.73769 10.79741  83.85020       18.51490  83.85020       18.51490  ?              ?         85.73769 10.79741  ?        ?         ?              ?        
1 1 1 22 20 21 o 35.89923 13.88959  14.86362       14.21737  14.86362       14.21737  ?              ?         35.89923 13.88959  ?        ?         ?              ?        
1 1 1 22 21 0  o 38.54888 15.14644  21.32606       11.14771  21.32606       11.14771  21.32606       11.14771  38.54888 15.14644  38.54888 15.14644  0.000000       0.000000 
1 1 1 22 21 1  o 37.87717 7.484476  15.39677       4.475242  23.20017       8.950483  7.593370       8.950483  46.05967 9.996702  29.69466 11.14161  16.36501       14.96895 
1 1 1 22 21 2  f 37.34789 7.317869  14.18506       4.652959  25.94671       9.305918  2.423416       9.305918  48.80927 9.878081  25.88652 10.79946  22.92275       14.63574 
1 1 1 22 21 3  o 30.62450 8.041265  8.271927       4.685271  6.074697       9.370542  10.46916       9.370542  28.68730 11.23962  32.56170 11.50299  -3.874395      16.08253 
1 1 1 22 21 4  o 101.1066 3.145389  103.5606       4.491398  109.7000       8.982796  97.42132       8.982796  104.1427 4.312734  98.07059 4.579761  6.072121       6.290778 
1 1 1 22 21 5  o 72.96451 4.709152  58.09736       4.378305  30.21192       8.756610  85.98280       8.756610  53.85560 8.129712  92.07342 4.755233  -38.21782      9.418304 
1 1 1 22 21 6  o 36.39693 11.51284  14.41125       9.370542  14.41125       9.370542  ?              ?         36.39693 11.51284  ?        ?         ?              ?        
1 1 1 22 21 7  o 52.41792 9.503839  29.79186       9.596727  29.79186       9.596727  ?              ?         52.41792 9.503839  ?        ?         ?              ?        
1 1 1 22 21 8  o 29.56127 11.63698  6.527067       10.08141  6.527067       10.08141  ?              ?         29.56127 11.63698  ?        ?         ?              ?        
1 1 1 22 21 9  o 42.68839 11.56127  20.58288       10.11372  20.58288       10.11372  ?              ?         42.68839 11.56127  ?        ?         ?              ?        
1 1 1 22 21 10 o 96.68878 4.018746  95.82187       5.476921  87.01678       10.95384  104.6269       10.95384  92.13548 5.944421  101.2421 5.409727  -9.106606      8.037493 
1 1 1 22 21 11 o 35.21007 11.48064  13.53882       9.273605  13.53882       9.273605  ?              ?         35.21007 11.48064  ?        ?         ?              ?        
1 1 1 22 21 12 o 32.83359 11.19713  11.47084       8.821234  11.47084       8.821234  ?              ?         32.83359 11.19713  ?        ?         ?              ?        
1 1 1 22 21 13 o 23.54888 10.28312  -0.2584977     9.144357  -0.2584977     9.144357  ?              ?         23.54888 10.28312  ?        ?         ?              ?        
1 1 1 22 21 14 o 46.44855 10.32313  24.36341       9.338230  24.36341       9.338230  ?              ?         46.44855 10.32313  ?        ?         ?              ?        
1 1 1 22 21 15 o 33.01686 11.25849  11.85858       8.918171  11.85858       8.918171  ?              ?         33.01686 11.25849  ?        ?         ?              ?        
1 1 1 22 21 16 o 43.72607 10.92069  22.16618       9.532103  22.16618       9.532103  ?              ?         43.72607 10.92069  ?        ?         ?              ?        
1 1 1 22 21 17 o 60.32430 8.141755  38.90390       9.822913  38.90390       9.822913  ?              ?         60.32430 8.141755  ?        ?         ?              ?        
1 1 1 22 21 18 o 55.35835 8.142500  33.05539       9.015107  33.05539       9.015107  ?              ?         55.35835 8.142500  ?        ?         ?              ?        
1 1 1 22 21 19 o 130.1154 2.886919  174.7767       5.218422  137.9085       10.43684  211.6450       10.43684  115.9479 4.500663  144.2829 3.616799  -28.33504      5.773838 
1 1 1 22 22 0  o 23.73325 14.29152  7.044063       12.02014  7.044063       12.02014  7.044063       12.02014  23.73325 14.29152  23.73325 14.29152  0.000000       0.000000 
1 1 1 22 22 1  o 40.84958 7.063563  18.41796       4.055182  20.06589       8.110365  16.77004       8.110365  42.75281 9.704950  38.94634 10.26595  3.806465       14.12713 
1 1 1 22 22 2  o 75.58784 4.461308  58.74360       4.749896  64.65674       9.499791  52.83047       9.499791  79.49928 5.974765  71.67641 6.626860  7.822868       8.922617 
1 1 1 22 22 3  o 39.81042 11.41687  17.70709       9.564416  17.70709       9.564416  ?              ?         39.81042 11.41687  ?        ?         ?              ?        
1 1 1 22 22 4  o 91.36771 4.173261  85.70815       5.363828  75.77214       10.72766  95.64416       10.72766  85.93034 6.242064  96.80508 5.540854  -10.87474      8.346522 
1 1 1 22 22 5  o 89.70439 3.666787  82.12150       4.636803  89.56947       9.273605  74.67353       9.273605  93.85578 4.940349  85.55300 5.419802  8.302780       7.333573 
1 1 1 22 22 6  o 67.16747 4.933021  46.65884       4.685271  45.85103       9.370542  47.46664       9.370542  66.56614 7.038520  67.76881 6.913610  -1.202667      9.866041 
1 1 1 22 22 7  o 95.91400 4.070753  94.48091       5.493076  105.3055       10.98615  83.65632       10.98615  101.5569 5.408868  90.27113 6.085086  11.28573       8.141506 
1 1 1 22 22 8  o 75.58912 5.034430  59.34138       5.379983  57.64499       10.75997  61.03777       10.75997  74.46701 7.224654  76.71123 7.013294  -2.244217      10.06886 
1 1 1 22 22 9  o 117.4098 3.388615  140.7359       5.606169  154.2908       11.21234  127.1809       11.21234  123.1823 4.551116  111.6373 5.021772  11.54501       6.777230 
1 1 1 22 22 10 o 39.78916 12.02267  18.19178       10.37222  18.19178       10.37222  ?              ?         39.78916 12.02267  ?        ?         ?              ?        
1 1 1 22 22 11 o 146.3441 2.693250  216.8473       5.573857  215.0701       11.14771  218.6244       11.14771  145.7370 3.824601  146.9513 3.792995  -1.214371      5.386500 
1 1 1 22 22 12 o 91.29597 3.429524  85.11037       4.426773  87.30761       8.853546  82.91314       8.853546  92.49933 4.785736  90.09261 4.913581  2.406715       6.859048 
1 1 1 22 22 13 o 86.01486 3.586847  75.80446       4.362149  73.96265       8.724298  77.64625       8.724298  84.94424 5.135309  87.08549 5.009042  -2.141258      7.173695 
1 1 1 22 22 14 o 62.14163 7.955647  41.06882       9.887537  41.06882       9.887537  ?              ?         62.14163 7.955647  ?        ?         ?              ?        
1 1 1 22 22 15 o 28.13446 11.38230  5.719262       9.952163  5.719262       9.952163  ?              ?         28.13446 11.38230  ?        ?         ?              ?        
1 1 1 22 22 16 o 65.70034 7.278817  45.81872       9.564416  45.81872       9.564416  ?              ?         65.70034 7.278817  ?        ?         ?              ?        
1 1 1 22 22 17 f 44.98564 10.64040  23.74948       9.435166  23.74948       9.435166  ?              ?         44.98564 10.64040  ?        ?         ?              ?        
1 1 1 22 22 18 o 58.46838 7.460698  36.73899       8.724298  36.73899       8.724298  ?              ?         58.46838 7.460698  ?        ?         ?              ?        
1 1 1 22 22 20 o 42.55839 15.12424  26.01133       16.22073  26.01133       16.22073  ?              ?         42.55839 15.12424  ?        ?         ?              ?        
1 1 1 22 23 0  o 34.64876 17.38395  19.74276       14.63743  19.74276       14.63743  19.74276       14.63743  34.64876 17.38395  34.64876 17.38395  0.000000       0.000000 
1 1 1 22 23 1  o 23.72778 10.66150  -3.198909      10.56609  -3.198909      10.56609  ?              ?         23.72778 10.66150  ?        ?         ?              ?        
1 1 1 22 23 2  f 31.32269 11.45876  9.467479       9.370542  9.467479       9.370542  ?              ?         31.32269 11.45876  ?        ?         ?              ?        
1 1 1 22 23 3  o 111.0746 3.615412  125.9853       5.670794  118.2304       11.34159  133.7402       11.34159  107.5837 5.271053  114.5654 4.949831  -6.981728      7.230824 
1 1 1 22 23 4  o 27.52074 11.41614  3.812841       10.30760  3.812841       10.30760  ?              ?         27.52074 11.41614  ?        ?         ?              ?        
1 1 1 22 23 5  o 52.82717 10.55746  31.27822       10.75997  31.27822       10.75997  ?              ?         52.82717 10.55746  ?        ?         ?              ?        
1 1 1 22 23 6  o 21.69534 9.975345  -5.719262      9.984474  -5.719262      9.984474  ?              ?         21.69534 9.975345  ?        ?         ?              ?        
1 1 1 22 23 7  o 46.68124 12.13968  25.39740       11.43852  25.39740       11.43852  ?              ?         46.68124 12.13968  ?        ?         ?              ?        
1 1 1 22 23 8  o 122.2336 3.329566  152.8691       5.719262  133.4494       11.43852  172.2887       11.43852  114.2900 5.004169  130.1773 4.393441  -15.88732      6.659131 
1 1 1 22 23 9  o 104.1992 3.969208  111.9780       5.816198  98.68150       11.63240  125.2745       11.63240  97.81891 5.945884  110.5795 5.259743  -12.76062      7.938415 
1 1 1 22 23 10 o 144.6466 2.938187  212.5820       6.010072  215.0701       12.02014  210.0940       12.02014  145.5067 4.130445  143.7866 4.179856  1.720078       5.876374 
1 1 1 22 23 11 o 48.57117 11.05536  27.23919       10.50147  27.23919       10.50147  ?              ?         48.57117 11.05536  ?        ?         ?              ?        
1 1 1 22 23 12 o 68.28712 4.985281  49.14688       4.782208  42.91062       9.564416  55.38313       9.564416  63.72092 7.504926  72.85332 6.564159  -9.132404      9.970561 
1 1 1 22 23 13 o 20.73309 9.708053  -7.593370      10.04910  -7.593370      10.04910  ?              ?         20.73309 9.708053  ?        ?         ?              ?        
1 1 1 22 23 14 o 26.56063 11.37654  2.649601       10.79228  2.649601       10.79228  ?              ?         26.56063 11.37654  ?        ?         ?              ?        
1 1 1 22 23 15 o 46.38175 11.38887  25.68821       10.50147  25.68821       10.50147  ?              ?         46.38175 11.38887  ?        ?         ?              ?        
1 1 1 22 23 16 o 38.32282 12.51418  18.12715       11.01847  18.12715       11.01847  ?              ?         38.32282 12.51418  ?        ?         ?              ?        
1 1 1 22 23 17 f 33.00499 11.66047  12.60176       9.629039  12.60176       9.629039  ?              ?         33.00499 11.66047  ?        ?         ?              ?        
1 1 1 22 23 18 o 21.91686 9.940850  -1.938733      9.402855  -1.938733      9.402855  ?              ?         21.91686 9.940850  ?        ?         ?              ?        
1 1 1 22 24 0  o 77.62261 10.40797  66.11079       15.70374  66.11079       15.70374  66.11079       15.70374  77.62261 10.40797  77.62261 10.40797  0.000000       0.000000 
1 1 1 22 24 1  o 65.78184 8.252205  45.81872       10.85690  45.81872       10.85690  ?              ?         65.78184 8.252205  ?        ?         ?              ?        
1 1 1 22 24 2  o 29.54288 11.96648  6.074697       11.01847  6.074697       11.01847  ?              ?         29.54288 11.96648  ?        ?         ?              ?        
1 1 1 22 24 3  o 50.64259 11.43552  29.46874       11.30927  29.46874       11.30927  ?              ?         50.64259 11.43552  ?        ?         ?              ?        
1 1 1 22 24 4  o 43.64943 11.60441  22.06924       10.30760  22.06924       10.30760  ?              ?         43.64943 11.60441  ?        ?         ?              ?        
1 1 1 22 24 5  o 81.13773 5.094170  68.98657       5.832355  63.91356       11.66471  74.05959       11.66471  78.01154 7.476272  84.26390 6.921534  -6.252357      10.18834 
1 1 1 22 24 6  o 73.73876 4.663864  56.56253       4.862988  55.57700       9.725976  57.54805       9.725976  73.07051 6.655200  74.40701 6.535658  -1.336502      9.327728 
1 1 1 22 24 7  o 120.7617 3.317657  149.3470       5.638482  132.7386       11.27696  165.9555       11.27696  113.8851 4.951025  127.6382 4.417550  -13.75310      6.635314 
1 1 1 22 24 8  o 39.07210 13.12323  17.86865       12.11708  17.86865       12.11708  ?              ?         39.07210 13.12323  ?        ?         ?              ?        
1 1 1 22 24 9  o 119.0418 3.328223  145.0818       5.590013  133.9018       11.18003  156.2619       11.18003  114.3459 4.888686  123.7376 4.517635  -9.391678      6.656446 
1 1 1 22 24 10 o 40.58318 12.61354  19.61351       11.30927  19.61351       11.30927  ?              ?         40.58318 12.61354  ?        ?         ?              ?        
1 1 1 22 24 11 o 33.52744 12.12684  12.21402       10.46916  12.21402       10.46916  ?              ?         33.52744 12.12684  ?        ?         ?              ?        
1 1 1 22 24 12 o 46.49340 12.53560  26.56064       11.92321  26.56064       11.92321  ?              ?         46.49340 12.53560  ?        ?         ?              ?        
1 1 1 22 24 13 o 39.25781 12.07774  18.67646       10.40453  18.67646       10.40453  ?              ?         39.25781 12.07774  ?        ?         ?              ?        
1 1 1 22 24 14 o 39.49790 11.97270  19.19345       10.27528  19.19345       10.27528  ?              ?         39.49790 11.97270  ?        ?         ?              ?        
1 1 1 22 24 15 o 23.28671 10.44782  -1.421737      10.11372  -1.421737      10.11372  ?              ?         23.28671 10.44782  ?        ?         ?              ?        
1 1 1 22 24 16 f 53.33867 10.27124  33.99245       10.56609  33.99245       10.56609  ?              ?         53.33867 10.27124  ?        ?         ?              ?        
1 1 1 22 24 17 o 43.17662 12.11829  23.71717       10.88922  23.71717       10.88922  ?              ?         43.17662 12.11829  ?        ?         ?              ?        
1 1 1 22 25 0  o 51.44203 17.87572  37.96685       16.57616  37.96685       16.57616  37.96685       16.57616  51.44203 17.87572  51.44203 17.87572  0.000000       0.000000 
1 1 1 22 25 1  o 66.40709 8.466453  47.24046       11.24465  47.24046       11.24465  ?              ?         66.40709 8.466453  ?        ?         ?              ?        
1 1 1 22 25 2  o 36.08032 12.76109  14.54050       11.53546  14.54050       11.53546  ?              ?         36.08032 12.76109  ?        ?         ?              ?        
1 1 1 22 25 3  o 53.42559 11.02092  32.86152       11.37390  32.86152       11.37390  ?              ?         53.42559 11.02092  ?        ?         ?              ?        
1 1 1 22 25 4  o 95.21545 4.321094  94.54554       5.767730  80.68359       11.53546  108.4075       11.53546  87.93621 6.558994  102.4947 5.627345  -14.55849      8.642188 
1 1 1 22 25 5  o 27.55684 11.61765  3.586656       10.95384  3.586656       10.95384  ?              ?         27.55684 11.61765  ?        ?         ?              ?        
1 1 1 22 25 6  o 57.20196 8.925097  35.38188       10.21066  35.38188       10.21066  ?              ?         57.20196 8.925097  ?        ?         ?              ?        
1 1 1 22 25 7  o 48.00845 11.72808  27.30382       11.18003  27.30382       11.18003  ?              ?         48.00845 11.72808  ?        ?         ?              ?        
1 1 1 22 25 8  o 25.23401 10.91461  1.454050       10.11372  1.454050       10.11372  ?              ?         25.23401 10.91461  ?        ?         ?              ?        
1 1 1 22 25 9  o 64.93996 9.428964  46.62653       12.24633  46.62653       12.24633  ?              ?         64.93996 9.428964  ?        ?         ?              ?        
1 1 1 22 25 10 o 37.18648 12.71442  16.51154       11.37390  16.51154       11.37390  ?              ?         37.18648 12.71442  ?        ?         ?              ?        
1 1 1 22 25 11 o 15.93431 7.949841  -24.36341      10.33991  -24.36341      10.33991  ?              ?         15.93431 7.949841  ?        ?         ?              ?        
1 1 1 22 25 12 o 42.71091 12.04117  22.58624       10.72766  22.58624       10.72766  ?              ?         42.71091 12.04117  ?        ?         ?              ?        
1 1 1 22 25 13 o 55.63779 10.60242  36.64205       11.37390  36.64205       11.37390  ?              ?         55.63779 10.60242  ?        ?         ?              ?        
1 1 1 22 25 14 o 104.1465 3.815813  114.3852       5.557701  95.67647       11.11540  133.0940       11.11540  95.16454 5.840096  113.1284 4.912735  -17.96390      7.631625 
1 1 1 22 25 15 o 24.15597 10.79320  -0.4200588     10.69534  -0.4200588     10.69534  ?              ?         24.15597 10.79320  ?        ?         ?              ?        
1 1 1 22 26 0  o 50.26920 17.52375  36.70667       15.89761  36.70667       15.89761  36.70667       15.89761  50.26920 17.52375  50.26920 17.52375  0.000000       0.000000 
1 1 1 22 26 1  o 35.78756 12.55604  14.83131       11.14771  14.83131       11.14771  ?              ?         35.78756 12.55604  ?        ?         ?              ?        
1 1 1 22 26 2  o 36.66982 12.65115  15.83298       11.27696  15.83298       11.27696  ?              ?         36.66982 12.65115  ?        ?         ?              ?        
1 1 1 22 26 3  o 29.35638 12.00754  6.559380       11.21234  6.559380       11.21234  ?              ?         29.35638 12.00754  ?        ?         ?              ?        
1 1 1 22 26 4  o 83.25761 7.238051  73.63953       12.05246  73.63953       12.05246  ?              ?         83.25761 7.238051  ?        ?         ?              ?        
1 1 1 22 26 5  o 24.97841 11.24144  -1.938733      11.79396  -1.938733      11.79396  ?              ?         24.97841 11.24144  ?        ?         ?              ?        
1 1 1 22 26 6  o 33.89562 12.97064  12.27864       12.31095  12.27864       12.31095  ?              ?         33.89562 12.97064  ?        ?         ?              ?        
1 1 1 22 26 7  o 39.27053 12.30087  18.93496       10.72766  18.93496       10.72766  ?              ?         39.27053 12.30087  ?        ?         ?              ?        
1 1 1 22 26 8  o 45.63794 11.35936  25.23584       10.33991  25.23584       10.33991  ?              ?         45.63794 11.35936  ?        ?         ?              ?        
1 1 1 22 26 9  o 47.40247 11.54328  27.33613       10.85690  27.33613       10.85690  ?              ?         47.40247 11.54328  ?        ?         ?              ?        
1 1 1 22 26 10 o 101.1378 4.029705  107.3250       5.735418  95.61184       11.47084  119.0382       11.47084  95.34713 6.015303  106.9285 5.363787  -11.58140      8.059409 
1 1 1 22 26 11 o 26.15281 11.39564  2.811163       11.18003  2.811163       11.18003  ?              ?         26.15281 11.39564  ?        ?         ?              ?        
1 1 1 22 26 12 o 33.45248 12.60092  13.34494       11.47084  13.34494       11.47084  ?              ?         33.45248 12.60092  ?        ?         ?              ?        
1 1 1 22 27 0  o 24.84349 16.01969  6.300881       17.83634  6.300881       17.83634  6.300881       17.83634  24.84349 16.01969  24.84349 16.01969  0.000000       0.000000 
1 1 1 22 27 1  o 34.37125 13.01143  13.37726       12.27864  13.37726       12.27864  ?              ?         34.37125 13.01143  ?        ?         ?              ?        
1 1 1 22 27 2  o 39.22377 12.21464  19.03189       10.59841  19.03189       10.59841  ?              ?         39.22377 12.21464  ?        ?         ?              ?        
1 1 1 22 27 3  o 71.95094 8.375467  56.64331       12.05246  56.64331       12.05246  ?              ?         71.95094 8.375467  ?        ?         ?              ?        
1 1 1 22 27 4  o 49.00697 12.25132  29.82417       11.98783  29.82417       11.98783  ?              ?         49.00697 12.25132  ?        ?         ?              ?        
1 1 1 22 27 5  o 75.59185 7.843823  62.03945       11.85858  62.03945       11.85858  ?              ?         75.59185 7.843823  ?        ?         ?              ?        
1 1 1 22 27 6  o 36.46026 12.56200  16.60848       11.11540  16.60848       11.11540  ?              ?         36.46026 12.56200  ?        ?         ?              ?        
1 1 1 22 27 7  o 29.20165 12.09294  7.431809       11.53546  7.431809       11.53546  ?              ?         29.20165 12.09294  ?        ?         ?              ?        
1 1 1 22 27 8  o 29.44565 11.73625  8.724298       10.37222  8.724298       10.37222  ?              ?         29.44565 11.73625  ?        ?         ?              ?        
1 1 1 22 27 9  o 37.91347 12.26956  18.28871       10.59841  18.28871       10.59841  ?              ?         37.91347 12.26956  ?        ?         ?              ?        
1 1 1 22 28 1  o 39.75297 14.09824  21.48762       14.08813  21.48762       14.08813  ?              ?         39.75297 14.09824  ?        ?         ?              ?        
1 1 1 22 28 2  o 67.49082 10.79614  53.96140       14.57281  53.96140       14.57281  ?              ?         67.49082 10.79614  ?        ?         ?              ?        
1 1 1 22 28 3  o 24.76567 11.20877  -1.324801      11.89089  -1.324801      11.89089  ?              ?         24.76567 11.20877  ?        ?         ?              ?        
1 1 1 22 28 4  o 38.18884 13.41624  18.90265       12.73101  18.90265       12.73101  ?              ?         38.18884 13.41624  ?        ?         ?              ?        
1 1 1 23 0  1  f 117.8231 3.448272  139.2980       8.110365  139.2980       8.110365  139.2980       8.110365  117.8231 3.448272  117.8231 3.448272  0.000000       0.000000 
1 1 1 23 0  2  o 98.84259 3.903395  98.26144       7.690307  98.26144       7.690307  98.26144       7.690307  98.84259 3.903395  98.84259 3.903395  0.000000       0.000000 
1 1 1 23 0  3  o 115.6987 3.961971  134.4834       9.144357  134.4834       9.144357  134.4834       9.144357  115.6987 3.961971  115.6987 3.961971  0.000000       0.000000 
1 1 1 23 0  4  o 17.69284 11.47905  0.1615611      9.370542  0.1615611      9.370542  0.1615611      9.370542  17.69284 11.47905  17.69284 11.47905  0.000000       0.000000 
1 1 1 23 0  5  o 16.56629 10.99139  -1.518674      9.208981  -1.518674      9.208981  -1.518674      9.208981  16.56629 10.99139  16.56629 10.99139  0.000000       0.000000 
1 1 1 23 0  6  o 46.93252 11.36904  25.72052       9.241293  25.72052       9.241293  25.72052       9.241293  46.93252 11.36904  46.93252 11.36904  0.000000       0.000000 
1 1 1 23 0  7  o 46.10223 9.955725  24.13722       8.045741  24.13722       8.045741  24.13722       8.045741  46.10223 9.955725  46.10223 9.955725  0.000000       0.000000 
1 1 1 23 0  8  o 58.95185 7.134685  36.41587       8.207302  36.41587       8.207302  36.41587       8.207302  58.95185 7.134685  58.95185 7.134685  0.000000       0.000000 
1 1 1 23 0  9  o 69.90742 6.410342  50.27780       8.821234  50.27780       8.821234  50.27780       8.821234  69.90742 6.410342  69.90742 6.410342  0.000000       0.000000 
1 1 1 23 0  10 o 157.6641 3.693485  249.3210       11.63240  249.3210       11.63240  249.3210       11.63240  157.6641 3.693485  157.6641 3.693485  0.000000       0.000000 
1 1 1 23 0  11 o 340.1587 4.128748  1159.621       28.07932  1159.621       28.07932  1159.621       28.07932  340.1587 4.128748  340.1587 4.128748  0.000000       0.000000 
1 1 1 23 0  12 o 213.4069 3.643816  456.4424       15.54217  456.4424       15.54217  456.4424       15.54217  213.4069 3.643816  213.4069 3.643816  0.000000       0.000000 
1 1 1 23 0  13 o 255.9240 3.890730  656.4550       19.90433  656.4550       19.90433  656.4550       19.90433  255.9240 3.890730  255.9240 3.890730  0.000000       0.000000 
1 1 1 23 0  14 o 25.65024 14.41364  9.273605       11.05078  9.273605       11.05078  9.273605       11.05078  25.65024 14.41364  25.65024 14.41364  0.000000       0.000000 
1 1 1 23 0  15 o 84.54691 6.476663  73.09023       10.82459  73.09023       10.82459  73.09023       10.82459  84.54691 6.476663  84.54691 6.476663  0.000000       0.000000 
1 1 1 23 0  16 o 37.59933 16.88536  21.09988       13.47419  21.09988       13.47419  21.09988       13.47419  37.59933 16.88536  37.59933 16.88536  0.000000       0.000000 
1 1 1 23 0  17 o 56.11835 13.52543  37.09442       13.15107  37.09442       13.15107  37.09442       13.15107  56.11835 13.52543  56.11835 13.52543  0.000000       0.000000 
1 1 1 23 0  18 o 79.12132 8.655157  65.52917       13.40957  65.52917       13.40957  65.52917       13.40957  79.12132 8.655157  79.12132 8.655157  0.000000       0.000000 
1 1 1 23 0  19 o 28.43205 16.64168  10.92153       15.54217  10.92153       15.54217  10.92153       15.54217  28.43205 16.64168  28.43205 16.64168  0.000000       0.000000 
1 1 1 23 0  20 o 34.06454 18.79322  17.90097       18.32102  17.90097       18.32102  17.90097       18.32102  34.06454 18.79322  34.06454 18.79322  0.000000       0.000000 
1 1 1 23 0  21 o 50.29696 14.29039  31.60134       12.44020  31.60134       12.44020  31.60134       12.44020  50.29696 14.29039  50.29696 14.29039  0.000000       0.000000 
1 1 1 23 0  22 o 20.27191 13.21622  0.5493076      12.60176  0.5493076      12.60176  0.5493076      12.60176  20.27191 13.21622  20.27191 13.21622  0.000000       0.000000 
1 1 1 23 0  23 f 36.68482 16.92740  21.03525       13.57113  21.03525       13.57113  21.03525       13.57113  36.68482 16.92740  36.68482 16.92740  0.000000       0.000000 
1 1 1 23 0  24 o 83.13106 8.824601  73.05791       14.37893  73.05791       14.37893  73.05791       14.37893  83.13106 8.824601  83.13106 8.824601  0.000000       0.000000 
1 1 1 23 0  25 o 70.70847 12.41901  56.25557       16.05917  56.25557       16.05917  56.25557       16.05917  70.70847 12.41901  70.70847 12.41901  0.000000       0.000000 
1 1 1 23 0  26 o 34.27808 17.86615  19.83970       15.80067  19.83970       15.80067  19.83970       15.80067  34.27808 17.86615  34.27808 17.86615  0.000000       0.000000 
1 1 1 23 0  27 o 23.73524 15.69125  1.066303       18.54721  1.066303       18.54721  1.066303       18.54721  23.73524 15.69125  23.73524 15.69125  0.000000       0.000000 
1 1 1 23 0  28 o 23.44278 15.55531  0.9047420      18.45027  0.9047420      18.45027  0.9047420      18.45027  23.44278 15.55531  23.44278 15.55531  0.000000       0.000000 
1 1 1 23 0  29 o 50.10698 20.79600  41.61813       20.64750  41.61813       20.64750  41.61813       20.64750  50.10698 20.79600  50.10698 20.79600  0.000000       0.000000 
1 1 1 23 1  0  o 116.7718 3.827659  136.9392       8.918171  136.9392       8.918171  136.9392       8.918171  116.7718 3.827659  116.7718 3.827659  0.000000       0.000000 
1 1 1 23 1  1  o 138.1634 1.811362  191.1106       3.538188  185.6660       7.076375  196.5552       7.076375  136.1930 2.597921  140.1338 2.524865  -3.940720      3.622725 
1 1 1 23 1  2  f 94.93941 2.269999  90.47420       3.037348  81.84684       6.074697  99.10156       6.074697  90.39579 3.360055  99.48302 3.053132  -9.087227      4.539998 
1 1 1 23 1  3  o 59.35580 3.437531  35.43034       2.875787  38.77465       5.751574  32.08603       5.751574  62.17298 4.625462  56.53863 5.086411  5.634350       6.875062 
1 1 1 23 1  4  o 103.9335 2.301589  108.3267       3.376626  115.9685       6.753253  100.6849       6.753253  107.6098 3.137843  100.2572 3.367965  7.352615       4.603178 
1 1 1 23 1  5  o 141.4687 1.875023  200.4650       3.748217  209.8355       7.496434  191.0944       7.496434  144.7806 2.588895  138.1568 2.713017  6.623764       3.750045 
1 1 1 23 1  6  f 52.75415 4.203984  28.58015       3.037348  36.70667       6.074697  20.45363       6.074697  60.45641 5.024030  45.05189 6.741888  15.40452       8.407969 
1 1 1 23 1  7  o 124.3361 1.917904  155.1633       3.360470  140.1381       6.720941  170.1884       6.720941  118.2939 2.840780  130.3782 2.577478  -12.08432      3.835808 
1 1 1 23 1  8  o 134.3502 1.838120  180.8192       3.489719  172.6118       6.979438  189.0265       6.979438  131.2958 2.657906  137.4047 2.539738  -6.108887      3.676239 
1 1 1 23 1  9  o 65.91268 3.414488  43.63765       3.182753  43.91230       6.365506  43.36299       6.365506  66.12103 4.813527  65.70434 4.844054  0.4166870      6.828975 
1 1 1 23 1  10 o 51.41695 5.110665  27.67541       3.489719  35.83424       6.979438  19.51658       6.979438  59.66085 5.849262  43.17306 8.382228  16.48779       10.22133 
1 1 1 23 1  11 o 129.6685 2.218978  168.8636       4.055182  152.7721       8.110365  184.9551       8.110365  123.4637 3.284514  135.8734 2.984530  -12.40970      4.437956 
1 1 1 23 1  12 o 92.01553 2.836922  86.30592       3.602812  64.75368       7.205624  107.8582       7.205624  80.30434 4.486447  103.7267 3.473369  -23.42239      5.673844 
1 1 1 23 1  13 o 81.71215 3.341459  67.08015       3.861310  66.78934       7.722619  67.37096       7.722619  81.53420 4.735816  81.89010 4.715234  -0.3558960     6.682918 
1 1 1 23 1  14 o 121.8427 2.629524  149.0724       4.523710  139.3626       9.047421  158.7822       9.047421  117.8581 3.838268  125.8272 3.595175  -7.969139      5.259048 
1 1 1 23 1  15 o 165.8214 2.064870  275.9786       4.830676  297.9509       9.661352  254.0063       9.661352  172.4467 2.801258  159.1961 3.034419  13.25060       4.129739 
1 1 1 23 1  16 o 63.20141 4.958137  41.16576       4.313681  51.86110       8.627361  30.47042       8.627361  71.66273 6.019421  54.74009 7.880295  16.92263       9.916273 
1 1 1 23 1  17 o 111.1609 2.877473  124.4505       4.507554  112.4465       9.015107  136.4545       9.015107  105.7616 4.261996  116.5603 3.867143  -10.79874      5.754946 
1 1 1 23 1  18 o 135.4243 2.843882  184.3735       5.444608  190.0604       10.88922  178.6865       10.88922  137.5240 3.959024  133.3246 4.083722  4.199371       5.687764 
1 1 1 23 1  19 o 52.39158 7.073950  29.04868       5.121486  32.53840       10.24297  25.55896       10.24297  56.17470 9.117068  48.60846 10.81860  7.566246       14.14790 
1 1 1 23 1  20 o 78.34252 5.735646  63.00882       6.349350  60.10072       12.69870  65.91692       12.69870  76.48650 8.301268  80.19854 7.917039  -3.712036      11.47129 
1 1 1 23 1  21 o 31.79462 8.869345  5.509233       6.187789  12.92488       12.37558  -1.906421      12.37558  36.66314 13.19234  26.92610 11.85847  9.737032       17.73869 
1 1 1 23 1  22 o 87.58577 3.958848  78.37328       4.862988  66.95091       9.725976  89.79564       9.725976  81.06509 5.998868  94.10645 5.167540  -13.04135      7.917695 
1 1 1 23 1  23 o 111.6757 3.308771  126.4538       5.218422  118.8766       10.43684  134.0311       10.43684  108.2832 4.819234  115.0682 4.535068  -6.785004      6.617541 
1 1 1 23 1  24 o 45.81542 11.30388  23.52329       10.30760  23.52329       10.30760  ?              ?         45.81542 11.30388  ?        ?         ?              ?        
1 1 1 23 1  25 o 49.03357 11.40728  27.17457       10.98615  27.17457       10.98615  ?              ?         49.03357 11.40728  ?        ?         ?              ?        
1 1 1 23 1  26 o 94.38281 4.883633  93.51155       6.413974  75.02896       12.82795  111.9941       12.82795  84.59152 7.582291  104.1741 6.156977  -19.58257      9.767266 
1 1 1 23 1  27 o 36.20955 13.31496  13.92656       12.66639  13.92656       12.66639  ?              ?         36.20955 13.31496  ?        ?         ?              ?        
1 1 1 23 1  28 o 33.13968 12.83608  10.56609       12.14939  10.56609       12.14939  ?              ?         33.13968 12.83608  ?        ?         ?              ?        
1 1 1 23 1  29 o 35.05246 13.81281  12.76332       14.21737  12.76332       14.21737  ?              ?         35.05246 13.81281  ?        ?         ?              ?        
1 1 1 23 1  30 o 47.74511 14.51625  30.50273       15.08980  30.50273       15.08980  ?              ?         47.74511 14.51625  ?        ?         ?              ?        
1 1 1 23 2  0  o 36.91476 13.44973  18.28871       9.112044  18.28871       9.112044  18.28871       9.112044  36.91476 13.44973  36.91476 13.44973  0.000000       0.000000 
1 1 1 23 2  1  o 112.3543 1.984279  126.8739       3.134285  111.0248       6.268569  142.7230       6.268569  105.3011 2.976498  119.4075 2.624864  -14.10639      3.968558 
1 1 1 23 2  2  o 196.3420 1.734688  385.9532       4.814519  399.3467       9.629039  372.5598       9.629039  199.7527 2.410240  192.9312 2.495459  6.821457       3.469376 
1 1 1 23 2  3  o 118.7127 1.898234  141.6729       3.166597  160.0424       6.333194  123.3034       6.333194  126.4496 2.504236  110.9757 2.853414  15.47391       3.796468 
1 1 1 23 2  4  o 68.05968 3.172609  46.46496       3.053504  47.01427       6.107008  45.91566       6.107008  68.46323 4.460064  67.65614 4.513270  0.8070984      6.345217 
1 1 1 23 2  5  o 64.18816 3.435075  41.35963       3.118129  41.00420       6.236257  41.71507       6.236257  63.91130 4.878838  64.46503 4.836930  -0.5537376     6.870149 
1 1 1 23 2  6  o 210.1307 1.647310  441.9664       4.895300  442.8066       9.790600  441.1263       9.790600  210.3306 2.327431  209.9308 2.331863  0.3998108      3.294620 
1 1 1 23 2  7  o 111.1190 2.122425  123.8527       3.328158  114.5145       6.656316  133.1910       6.656316  106.9171 3.112840  115.3209 2.885997  -8.403809      4.244850 
1 1 1 23 2  8  o 116.4120 2.162218  135.8890       3.554343  144.4679       7.108687  127.3101       7.108687  120.0967 2.959567  112.7273 3.153046  7.369431       4.324435 
1 1 1 23 2  9  o 232.1996 1.781037  539.8240       5.848510  542.5867       11.69702  537.0613       11.69702  232.7945 2.512306  231.6047 2.525212  1.189789       3.562075 
1 1 1 23 2  10 o 50.89854 5.137640  26.31830       3.667436  30.17961       7.334872  22.45699       7.334872  54.69168 6.705657  47.10539 7.785597  7.586288       10.27528 
1 1 1 23 2  11 o 84.95625 3.146912  72.47630       3.780529  73.63953       7.561058  71.31306       7.561058  85.64085 4.414399  84.27164 4.486123  1.369217       6.293823 
1 1 1 23 2  12 o 96.16355 2.839555  92.78452       3.861310  94.25473       7.722619  91.31432       7.722619  96.92798 3.983689  95.39912 4.047532  1.528854       5.679110 
1 1 1 23 2  13 o 164.0199 2.030773  269.8393       4.701427  250.4843       9.402855  289.1943       9.402855  158.1197 2.973335  169.9201 2.766846  -11.80042      4.061546 
1 1 1 23 2  14 o 122.2811 2.448878  149.9771       4.232900  144.6941       8.465800  155.2602       8.465800  120.1208 3.523868  124.4413 3.401525  -4.320412      4.897756 
1 1 1 23 2  15 o 147.8522 2.280189  219.2222       4.766051  212.4851       9.532103  225.9593       9.532103  145.5738 3.273975  150.1305 3.174606  -4.556641      4.560377 
1 1 1 23 2  16 o 73.00462 4.421058  53.92909       4.556022  57.67730       9.112044  50.18087       9.112044  75.57173 6.028738  70.43751 6.468176  5.134224       8.842115 
1 1 1 23 2  17 o 169.9474 2.274681  289.9213       5.460764  273.9753       10.92153  305.8674       10.92153  165.2559 3.304430  174.6388 3.126890  -9.382935      4.549362 
1 1 1 23 2  18 o 134.7908 2.839598  182.6286       5.412295  179.4297       10.82459  185.8275       10.82459  133.6042 4.050993  135.9774 3.980291  -2.373245      5.679195 
1 1 1 23 2  19 o 138.0755 3.129314  192.4677       6.090852  210.1586       12.18170  174.7768       12.18170  144.4818 4.215654  131.6693 4.625872  12.81252       6.258629 
1 1 1 23 2  20 o 119.9138 4.068268  145.7119       6.898657  143.7894       13.79731  147.6345       13.79731  119.1122 5.791733  120.7155 5.714809  -1.603302      8.136536 
1 1 1 23 2  21 o 115.0929 4.066988  134.6773       6.607848  125.5330       13.21570  143.8217       13.21570  111.1203 5.946572  119.0655 5.549760  -7.945206      8.133976 
1 1 1 23 2  22 o 40.09256 7.482448  17.57784       4.475242  11.14771       8.950483  24.00798       8.950483  33.16152 11.27887  47.02359 9.835410  -13.86208      14.96490 
1 1 1 23 2  23 o 51.63863 6.934905  28.77402       4.943769  32.53840       9.887537  25.00965       9.887537  55.72399 8.871886  47.55327 10.66120  8.170719       13.86981 
1 1 1 23 2  24 o 61.92344 6.176553  40.27717       5.396140  37.22367       10.79228  43.33068       10.79228  59.45789 9.075565  64.38898 8.380532  -4.931091      12.35311 
1 1 1 23 2  25 o 31.95896 12.14322  9.144357       10.72766  9.144357       10.72766  ?              ?         31.95896 12.14322  ?        ?         ?              ?        
1 1 1 23 2  26 o 27.68957 11.78126  2.584977       11.43852  2.584977       11.43852  ?              ?         27.68957 11.78126  ?        ?         ?              ?        
1 1 1 23 2  27 o 33.75055 12.93034  10.98615       12.24633  10.98615       12.24633  ?              ?         33.75055 12.93034  ?        ?         ?              ?        
1 1 1 23 2  28 o 42.78956 13.77828  22.29543       13.37726  22.29543       13.37726  ?              ?         42.78956 13.77828  ?        ?         ?              ?        
1 1 1 23 2  29 o 60.27343 12.00536  43.39531       13.95888  43.39531       13.95888  ?              ?         60.27343 12.00536  ?        ?         ?              ?        
1 1 1 23 2  30 o 38.56112 14.71232  18.45027       15.80067  18.45027       15.80067  ?              ?         38.56112 14.71232  ?        ?         ?              ?        
1 1 1 23 3  0  o 72.17322 6.128965  53.34747       8.724298  53.34747       8.724298  53.34747       8.724298  72.17322 6.128965  72.17322 6.128965  0.000000       0.000000 
1 1 1 23 3  1  o 212.5435 1.709759  452.2256       5.137642  465.1666       10.27528  439.2845       10.27528  215.5878 2.383086  209.4991 2.452345  6.088669       3.419517 
1 1 1 23 3  2  f 171.9963 1.713725  296.0930       4.168275  292.9102       8.336551  299.2757       8.336551  171.0711 2.436575  172.9215 2.410501  -1.850464      3.427450 
1 1 1 23 3  3  o 302.3860 1.839907  915.3243       7.868025  921.2536       15.73605  909.3949       15.73605  303.3664 2.593571  301.4056 2.610444  1.960815       3.679814 
1 1 1 23 3  4  o 66.23440 3.591274  44.21926       3.344314  38.74234       6.688628  49.69619       6.688628  62.09990 5.385378  70.36890 4.752546  -8.268997      7.182548 
1 1 1 23 3  5  o 170.8741 1.691485  292.2640       4.087495  291.2300       8.174990  293.2979       8.174990  170.5715 2.396353  171.1766 2.387882  -0.6051178     3.382970 
1 1 1 23 3  6  o 141.5027 1.884032  200.6912       3.764373  187.7986       7.528745  213.5837       7.528745  136.9471 2.748779  146.0583 2.577309  -9.111191      3.768064 
1 1 1 23 3  7  o 69.39693 3.281732  48.72682       3.182753  40.16408       6.365506  57.28956       6.365506  63.22754 5.033808  75.56632 4.211867  -12.33878      6.563463 
1 1 1 23 3  8  o 95.51487 2.392108  91.42741       3.231221  91.50819       6.462442  91.34663       6.462442  95.55716 3.381454  95.47258 3.384449  0.8457947E-01  4.784217 
1 1 1 23 3  9  o 279.2596 1.890796  781.1640       7.464122  807.7407       14.92824  754.5872       14.92824  284.0181 2.628044  274.5012 2.719158  9.516876       3.781592 
1 1 1 23 3  10 o 92.29386 2.949368  85.54659       3.845154  90.28033       7.690307  80.81284       7.690307  94.85835 4.053574  89.72937 4.285279  5.128983       5.898736 
1 1 1 23 3  11 o 126.2819 2.252345  160.2201       4.006714  143.9186       8.013429  176.5216       8.013429  119.8275 3.343736  132.7363 3.018552  -12.90883      4.504689 
1 1 1 23 3  12 o 76.26480 3.705132  59.16367       3.925934  71.79774       7.851868  46.52959       7.851868  84.54783 4.643447  67.98177 5.774981  16.56606       7.410264 
1 1 1 23 3  13 o 111.3293 2.483365  124.2728       3.909778  125.3714       7.819556  123.1742       7.819556  111.8227 3.496409  110.8358 3.527539  0.9868164      4.966731 
1 1 1 23 3  14 o 39.12306 7.023117  16.18842       4.103651  23.49098       8.207302  8.885859       8.207302  47.28585 9.002470  30.96027 10.78203  16.32558       14.04623 
1 1 1 23 3  15 o 23.38168 6.956918  -1.114771      4.184432  -7.464121      8.368864  5.234579       8.368864  19.19701 8.943966  27.56634 10.65834  -8.369335      13.91384 
1 1 1 23 3  16 o 203.5867 1.953322  415.4220       5.622325  404.0642       11.24465  426.7798       11.24465  200.7973 2.800000  206.3761 2.724310  -5.578812      3.906643 
1 1 1 23 3  17 o 123.2807 2.882792  152.7721       5.024549  157.0050       10.04910  148.5393       10.04910  124.9975 4.019721  121.5639 4.133256  3.433548       5.765584 
1 1 1 23 3  18 o 147.7789 2.496982  219.2707       5.218422  218.2367       10.43684  220.3047       10.43684  147.4291 3.539615  148.1288 3.522896  -0.6996918     4.993963 
1 1 1 23 3  19 o 87.72733 4.274400  78.22786       5.283047  70.50525       10.56609  85.95049       10.56609  83.32583 6.340228  92.12881 5.734414  -8.802986      8.548800 
1 1 1 23 3  20 o 160.8934 3.062114  260.9696       6.963282  250.6135       13.92656  271.3257       13.92656  157.6751 4.416221  164.1117 4.243013  -6.436600      6.124228 
1 1 1 23 3  21 o 70.20515 6.471193  54.21990       5.751574  77.16157       11.50315  31.27822       11.50315  86.93056 6.616285  53.47974 11.12341  33.45082       12.94239 
1 1 1 23 3  22 o 31.61458 7.195331  7.367185       4.491398  -4.652959      8.982796  19.38733       8.982796  21.23551 9.656047  41.99366 10.67014  -20.75814      14.39066 
1 1 1 23 3  23 o 63.02418 5.676086  41.32732       5.056861  39.97021       10.11372  42.68444       10.11372  61.94751 8.163138  64.10084 7.888916  -2.153324      11.35217 
1 1 1 23 3  24 o 72.05280 5.211388  53.83215       5.299203  57.70961       10.59841  49.95468       10.59841  74.74350 7.089851  69.36208 7.639914  5.381416       10.42278 
1 1 1 23 3  25 o 70.59186 5.519969  52.08729       5.509233  53.41209       11.01847  50.76249       11.01847  71.53020 7.701966  69.65351 7.909482  1.876694       11.03994 
1 1 1 23 3  26 o 38.64154 13.12324  16.86698       12.11708  16.86698       12.11708  ?              ?         38.64154 13.12324  ?        ?         ?              ?        
1 1 1 23 3  27 o 28.34918 12.46659  0.4523710      13.63575  0.4523710      13.63575  ?              ?         28.34918 12.46659  ?        ?         ?              ?        
1 1 1 23 3  28 o 31.35658 12.69962  7.787243       12.40789  7.787243       12.40789  ?              ?         31.35658 12.69962  ?        ?         ?              ?        
1 1 1 23 3  29 o 82.10875 8.756031  73.57491       14.37893  73.57491       14.37893  ?              ?         82.10875 8.756031  ?        ?         ?              ?        
1 1 1 23 3  30 o 105.6608 7.629980  120.3630       16.12379  120.3630       16.12379  ?              ?         105.6608 7.629980  ?        ?         ?              ?        
1 1 1 23 3  31 o 28.57462 12.93916  1.098615       15.86530  1.098615       15.86530  ?              ?         28.57462 12.93916  ?        ?         ?              ?        
1 1 1 23 4  0  o 229.5786 3.421823  527.8846       15.70374  527.8846       15.70374  527.8846       15.70374  229.5786 3.421823  229.5786 3.421823  0.000000       0.000000 
1 1 1 23 4  1  o 150.6440 1.766974  227.1548       3.764373  228.3181       7.528745  225.9916       7.528745  151.0300 2.492466  150.2579 2.505275  0.7721710      3.533949 
1 1 1 23 4  2  o 98.41946 2.428079  97.09821       3.376626  92.44525       6.753253  101.7512       6.753253  96.05562 3.515283  100.7833 3.350383  -4.727676      4.856159 
1 1 1 23 4  3  o 122.7283 2.009043  151.2050       3.473563  135.9375       6.947125  166.4725       6.947125  116.5083 2.981387  128.9484 2.693762  -12.44009      4.018086 
1 1 1 23 4  4  o 301.4778 1.860079  911.0267       7.916492  848.5833       15.83298  973.4701       15.83298  291.1216 2.719308  311.8340 2.538688  -20.71243      3.720158 
1 1 1 23 4  5  f 85.12500 2.795926  73.20332       3.328158  85.75661       6.656316  60.65002       6.656316  92.49844 3.598069  77.75155 4.280504  14.74689       5.591853 
1 1 1 23 4  6  o 88.61775 2.694555  78.74487       3.376626  79.97273       6.753253  77.51700       6.753253  89.31054 3.780770  87.92496 3.840350  1.385582       5.389111 
1 1 1 23 4  7  o 138.5575 1.988191  192.3385       3.893622  184.8259       7.787243  199.8510       7.787243  135.8465 2.866192  141.2685 2.756186  -5.421997      3.976382 
1 1 1 23 4  8  o 135.5182 1.998279  184.4704       3.812841  204.4071       7.625682  164.5338       7.625682  142.8739 2.668675  128.1626 2.975004  14.71140       3.996558 
1 1 1 23 4  9  o 116.1432 2.351043  135.1943       3.861310  133.2233       7.722619  137.1653       7.722619  115.2947 3.349079  116.9918 3.300497  -1.697083      4.702086 
1 1 1 23 4  10 o 104.2746 2.590400  109.1668       3.812841  101.4927       7.625682  116.8410       7.625682  100.5948 3.790298  107.9543 3.531902  -7.359566      5.180800 
1 1 1 23 4  11 o 29.42354 6.673015  7.593369       3.489719  1.260176       6.979438  13.92656       6.979438  22.53081 9.373058  36.31627 9.500648  -13.78546      13.34603 
1 1 1 23 4  12 o 148.9386 1.973160  222.3242       4.152120  211.1280       8.304239  233.5204       8.304239  145.1800 2.859981  152.6973 2.719183  -7.517319      3.946321 
1 1 1 23 4  13 o 108.5728 2.535819  118.2142       3.893622  118.4566       7.787243  117.9719       7.787243  108.6844 3.582502  108.4612 3.589874  0.2232056      5.071639 
1 1 1 23 4  14 o 261.0168 1.773017  682.4178       6.543223  665.1469       13.08645  699.6887       13.08645  257.7084 2.539002  264.3252 2.475444  -6.616760      3.546034 
1 1 1 23 4  15 o 150.0703 2.055802  225.7493       4.362149  220.4339       8.724298  231.0646       8.724298  148.2994 2.941448  151.8413 2.872834  -3.541916      4.111605 
1 1 1 23 4  16 f 26.07132 7.434177  3.312002       4.232900  4.717583       8.465800  1.906421       8.465800  27.19175 10.67662  24.95089 10.34783  2.240862       14.86835 
1 1 1 23 4  17 o 149.6996 2.541507  225.0061       5.379983  228.7705       10.75997  221.2417       10.75997  150.9569 3.563921  148.4422 3.624294  2.514618       5.083015 
1 1 1 23 4  18 o 66.18905 5.563890  44.84935       5.186110  40.19639       10.37222  49.50231       10.37222  62.67414 8.274720  69.70395 7.440196  -7.029804      11.12778 
1 1 1 23 4  19 o 70.79786 5.228136  51.18254       5.234579  51.24717       10.46916  51.11792       10.46916  70.84350 7.388933  70.75222 7.398466  0.9127808E-01  10.45627 
1 1 1 23 4  20 o 27.35637 8.053411  1.486362       5.331515  6.817877       10.66303  -3.845154      10.66303  30.73612 12.00048  23.97661 10.74329  6.759516       16.10682 
1 1 1 23 4  21 o 113.6215 3.927094  132.2539       6.220101  157.5220       12.44020  106.9857       12.44020  124.7409 4.986416  102.5020 6.068271  22.23888       7.854187 
1 1 1 23 4  22 o 100.9303 3.244545  103.6253       4.588334  119.6521       9.176668  87.59841       9.176668  108.8699 4.214513  92.99074 4.934184  15.87912       6.489090 
1 1 1 23 4  23 o 39.07050 6.812441  15.13827       4.701427  -0.2908099     9.402855  30.56735       9.402855  24.13019 10.48176  54.01081 8.704604  -29.88062      13.62488 
1 1 1 23 4  24 o 32.96126 11.33559  11.21234       9.047421  11.21234       9.047421  ?              ?         32.96126 11.33559  ?        ?         ?              ?        
1 1 1 23 4  25 o 48.76090 11.66891  27.17457       11.24465  27.17457       11.24465  ?              ?         48.76090 11.66891  ?        ?         ?              ?        
1 1 1 23 4  26 o 89.56016 4.944843  84.27025       6.171633  68.40495       12.34327  100.1356       12.34327  80.70281 7.647358  98.41750 6.270869  -17.71469      9.889686 
1 1 1 23 4  27 o 80.36381 8.061587  68.59883       12.95720  68.59883       12.95720  ?              ?         80.36381 8.061587  ?        ?         ?              ?        
1 1 1 23 4  28 o 140.4305 3.391057  202.1129       6.720941  216.6211       13.44188  187.6047       13.44188  145.5962 4.616152  135.2649 4.968723  10.33122       6.782115 
1 1 1 23 4  29 o 75.79816 9.442387  63.59044       14.31431  63.59044       14.31431  ?              ?         75.79816 9.442387  ?        ?         ?              ?        
1 1 1 23 4  30 o 46.17012 15.24405  29.27486       16.34998  29.27486       16.34998  ?              ?         46.17012 15.24405  ?        ?         ?              ?        
1 1 1 23 5  0  o 249.6050 3.645854  624.1104       18.19178  624.1104       18.19178  624.1104       18.19178  249.6050 3.645854  249.6050 3.645854  0.000000       0.000000 
1 1 1 23 5  1  o 98.03893 2.389661  96.32270       3.312002  99.32774       6.624004  93.31767       6.624004  99.57149 3.326255  96.50636 3.431900  3.065132       4.779322 
1 1 1 23 5  2  o 157.9736 1.728823  249.8542       3.861310  243.2140       7.722619  256.4944       7.722619  155.8719 2.477233  160.0752 2.412184  -4.203339      3.457646 
1 1 1 23 5  3  o 146.3083 1.819959  214.3592       3.764373  220.9186       7.528745  207.7998       7.528745  148.5500 2.534079  144.0667 2.612937  4.483276       3.639917 
1 1 1 23 5  4  o 38.48254 5.688065  15.62296       3.069660  9.596727       6.139321  21.64918       6.139321  30.61873 9.249226  46.34636 6.623304  -15.72762      11.37613 
1 1 1 23 5  5  o 129.1479 1.972739  167.0380       3.602812  169.3160       7.205624  164.7600       7.205624  130.0299 2.770757  128.2660 2.808860  1.763901       3.945477 
1 1 1 23 5  6  o 117.7620 2.039359  138.9910       3.392782  146.3420       6.785565  131.6400       6.785565  120.8831 2.806664  114.6408 2.959489  6.242279       4.078717 
1 1 1 23 5  7  o 262.7966 1.825865  691.5136       6.785565  698.6547       13.57113  684.3727       13.57113  264.1553 2.568779  261.4380 2.595478  2.717285       3.651730 
1 1 1 23 5  8  o 203.3564 1.709347  414.2588       4.911457  393.9505       9.822913  434.5670       9.822913  198.3632 2.475992  208.3497 2.357314  -9.986526      3.418694 
1 1 1 23 5  9  o 137.2130 2.018564  188.8164       3.909778  202.0160       7.819556  175.6169       7.819556  142.0229 2.752921  132.4031 2.952935  9.619751       4.037128 
1 1 1 23 5  10 o 111.2798 2.406962  124.2889       3.780529  115.3546       7.561058  133.2233       7.561058  107.2654 3.524461  115.2942 3.279029  -8.028702      4.813923 
1 1 1 23 5  11 o 186.4031 1.875861  348.0187       4.943769  338.9551       9.887537  357.0823       9.887537  183.9720 2.687240  188.8343 2.618046  -4.862366      3.751723 
1 1 1 23 5  12 o 51.89494 5.645584  28.11163       3.942090  34.96181       7.884180  21.26144       7.884180  58.84853 6.698707  44.94134 9.089434  13.90718       11.29117 
1 1 1 23 5  13 o 159.8605 2.110044  256.2197       4.766051  243.7310       9.532103  268.7084       9.532103  155.9544 3.056054  163.7666 2.910270  -7.812225      4.220088 
1 1 1 23 5  14 o 121.3803 2.386687  147.9738       4.087495  136.4222       8.174990  159.5254       8.174990  116.6219 3.504913  126.1387 3.240475  -9.516884      4.773374 
1 1 1 23 5  15 o 93.77943 3.293858  88.76165       4.345993  99.06925       8.691985  78.45406       8.691985  99.27509 4.377728  88.28378 4.922754  10.99132       6.587716 
1 1 1 23 5  16 o 32.97470 6.099536  7.464121       4.055182  24.26647       8.110365  -9.338230      8.110365  48.01419 8.771655  17.93521 8.477939  30.07898       12.19907 
1 1 1 23 5  17 o 30.62465 8.049486  7.771088       4.652959  7.270248       9.305918  8.271927       9.305918  30.17892 11.35328  31.07039 11.41403  -0.8914757     16.09897 
1 1 1 23 5  18 o 127.8936 2.787063  164.5015       5.040706  166.2786       10.08141  162.7243       10.08141  128.5884 3.920032  127.1988 3.962856  1.389565       5.574126 
1 1 1 23 5  19 o 133.6044 3.121638  179.8821       5.896979  184.0504       11.79396  175.7138       11.79396  135.1644 4.362821  132.0445 4.465902  3.119858       6.243276 
1 1 1 23 5  20 o 64.04052 5.672861  42.19975       5.137642  41.90894       10.27528  42.49056       10.27528  63.81347 8.051030  64.26757 7.994144  -0.4540977     11.34572 
1 1 1 23 5  21 f 146.4805 2.994879  216.5403       6.203945  217.8489       12.40789  215.2317       12.40789  146.9272 4.222462  146.0338 4.248294  0.8933868      5.989757 
1 1 1 23 5  22 o 79.05023 4.383843  66.38544       4.588334  92.47756       9.176668  40.29333       9.176668  95.55373 4.801836  62.54673 7.335851  33.00701       8.767687 
1 1 1 23 5  23 o 53.49011 5.933336  31.55288       4.119807  44.46161       8.239614  18.64415       8.239614  65.87509 6.253968  41.10513 10.08493  24.76996       11.86667 
1 1 1 23 5  24 o 30.91821 11.84446  8.174990       10.27528  8.174990       10.27528  ?              ?         30.91821 11.84446  ?        ?         ?              ?        
1 1 1 23 5  25 o 89.23459 4.090687  81.86300       5.153798  87.14604       10.30760  76.57994       10.30760  92.19479 5.590119  86.27438 5.973729  5.920403       8.181374 
1 1 1 23 5  26 o 40.05704 12.14070  18.54721       10.56609  18.54721       10.56609  ?              ?         40.05704 12.14070  ?        ?         ?              ?        
1 1 1 23 5  27 o 40.45452 13.51968  19.41964       12.86026  19.41964       12.86026  ?              ?         40.45452 13.51968  ?        ?         ?              ?        
1 1 1 23 5  28 o 84.95907 7.454407  76.48301       12.66639  76.48301       12.66639  ?              ?         84.95907 7.454407  ?        ?         ?              ?        
1 1 1 23 5  29 f 32.76311 13.64037  8.821234       14.79899  8.821234       14.79899  ?              ?         32.76311 13.64037  ?        ?         ?              ?        
1 1 1 23 5  30 o 26.99709 12.05961  0.3554344      13.34494  0.3554344      13.34494  ?              ?         26.99709 12.05961  ?        ?         ?              ?        
1 1 1 23 6  0  o 27.69239 13.13551  11.43852       8.207302  11.43852       8.207302  11.43852       8.207302  27.69239 13.13551  27.69239 13.13551  0.000000       0.000000 
1 1 1 23 6  1  o 154.6658 1.745885  239.7243       3.812841  255.1372       7.625682  224.3114       7.625682  159.6485 2.388273  149.6831 2.547275  9.965317       3.491771 
1 1 1 23 6  2  o 85.16473 2.721457  73.17101       3.247378  84.59338       6.494755  61.74864       6.494755  91.87077 3.534724  78.45869 4.138965  13.41209       5.442913 
1 1 1 23 6  3  o 282.0864 1.903560  796.8192       7.593370  807.4498       15.18674  786.1885       15.18674  283.9707 2.673998  280.2021 2.709962  3.768585       3.807119 
1 1 1 23 6  4  o 56.44805 4.022506  32.13449       3.198909  28.91943       6.397818  35.34956       6.397818  53.60025 5.968087  59.29586 5.394827  -5.695614      8.045012 
1 1 1 23 6  5  o 153.9100 1.804608  237.2524       3.925934  245.9929       7.851868  228.5120       7.851868  156.7495 2.504591  151.0705 2.598742  5.678940       3.609216 
1 1 1 23 6  6  o 75.07216 3.455543  56.62716       3.667436  58.32355       7.334872  54.93076       7.334872  76.20200 4.812783  73.94231 4.959862  2.259682       6.911086 
1 1 1 23 6  7  o 66.20832 3.610795  44.51007       3.328158  53.47672       6.656316  35.54344       6.656316  72.97986 4.560379  59.43678 5.599493  13.54308       7.221591 
1 1 1 23 6  8  o 30.63053 4.803874  6.203944       3.069660  -9.629039      6.139321  22.03693       6.139321  14.52111 7.012587  46.73994 6.567531  -32.21883      9.607748 
1 1 1 23 6  9  o 166.1905 1.822152  276.6249       4.281368  269.0315       8.562737  284.2182       8.562737  163.9059 2.612088  168.4750 2.541248  -4.569077      3.644304 
1 1 1 23 6  10 o 194.8135 1.917899  380.1370       5.283047  388.2959       10.56609  371.9782       10.56609  196.9075 2.683010  192.7195 2.741315  4.188019       3.835799 
1 1 1 23 6  11 o 94.98711 2.886509  90.53883       3.877466  90.05414       7.754931  91.02351       7.754931  94.73198 4.093091  95.24224 4.071162  -0.5102615     5.773019 
1 1 1 23 6  12 o 132.2238 2.237963  175.2291       4.184432  172.4503       8.368864  178.0080       8.368864  131.1730 3.190009  133.2746 3.139706  -2.101608      4.475926 
1 1 1 23 6  13 o 118.4793 2.305174  140.7520       3.861310  144.6618       7.722619  136.8422       7.722619  120.1292 3.214296  116.8293 3.305087  3.299965       4.610347 
1 1 1 23 6  14 o 124.1113 2.399499  155.1632       4.184432  134.9358       8.368864  175.3907       8.368864  115.9623 3.608440  132.2602 3.163788  -16.29784      4.798999 
1 1 1 23 6  15 o 147.7645 2.322254  219.1738       4.846832  231.7109       9.693664  206.6366       9.693664  152.0068 3.188563  143.5223 3.377059  8.484543       4.644509 
1 1 1 23 6  16 o 153.2475 2.439516  235.8145       5.283047  225.2808       10.56609  246.3483       10.56609  149.8107 3.526482  156.6844 3.371777  -6.873718      4.879032 
1 1 1 23 6  17 o 100.3156 3.405228  101.3957       4.830676  100.2325       9.661352  102.5590       9.661352  99.73582 4.843472  100.8954 4.787806  -1.159584      6.810455 
1 1 1 23 6  18 o 62.87662 5.567382  43.94461       4.265213  21.45531       8.530425  66.43391       8.530425  44.67598 9.813676  81.07726 5.260676  -36.40128      11.13476 
1 1 1 23 6  19 o 130.3714 3.049437  171.2547       5.622325  170.8347       11.24465  171.6748       11.24465  130.2103 4.317881  130.5325 4.307223  -0.3221893     6.098874 
1 1 1 23 6  20 o 89.94102 3.950257  82.08918       5.024549  81.87915       10.04910  82.29920       10.04910  89.82427 5.593755  90.05778 5.579251  -0.2335052     7.900515 
1 1 1 23 6  21 o 144.4274 3.304046  211.2088       6.737096  225.2484       13.47419  197.1691       13.47419  149.2878 4.512823  139.5669 4.827144  9.720901       6.608092 
1 1 1 23 6  22 o 83.99615 3.655115  72.31473       4.281368  85.95049       8.562737  58.67898       8.562737  92.11304 4.647950  75.87926 5.642343  16.23378       7.310231 
1 1 1 23 6  23 o 54.55759 6.600137  32.18296       4.895300  25.42971       9.790600  38.93621       9.790600  47.94845 10.49743  61.16674 8.003206  -13.21829      13.20027 
1 1 1 23 6  24 o 112.9771 3.165552  129.4750       5.056861  132.1893       10.11372  126.7608       10.11372  114.1783 4.428916  111.7758 4.524109  2.402458       6.331103 
1 1 1 23 6  25 o 77.98863 4.972834  63.81662       5.412295  75.25515       10.82459  52.37810       10.82459  85.32208 6.343371  70.65517 7.660155  14.66691       9.945668 
1 1 1 23 6  26 f 18.53776 9.087853  -20.06589      11.43852  -20.06589      11.43852  ?              ?         18.53776 9.087853  ?        ?         ?              ?        
1 1 1 23 6  27 o 49.71861 12.43307  29.53336       12.34327  29.53336       12.34327  ?              ?         49.71861 12.43307  ?        ?         ?              ?        
1 1 1 23 6  28 o 61.12979 11.59955  43.97693       13.66807  43.97693       13.66807  ?              ?         61.12979 11.59955  ?        ?         ?              ?        
1 1 1 23 6  29 o 40.41845 14.15068  20.90600       14.15275  20.90600       14.15275  ?              ?         40.41845 14.15068  ?        ?         ?              ?        
1 1 1 23 6  30 o 24.08295 11.41019  -9.693664      14.76668  -9.693664      14.76668  ?              ?         24.08295 11.41019  ?        ?         ?              ?        
1 1 1 23 7  0  o 127.6684 4.211432  163.7906       10.72766  163.7906       10.72766  163.7906       10.72766  127.6684 4.211432  127.6684 4.211432  0.000000       0.000000 
1 1 1 23 7  1  o 54.23180 4.180538  29.74339       3.182753  33.86320       6.365506  25.62359       6.365506  58.03013 5.484656  50.43347 6.310796  7.596664       8.361076 
1 1 1 23 7  2  o 168.2153 1.773624  283.4104       4.216744  294.8166       8.433488  272.0042       8.433488  171.6056 2.457229  164.8249 2.558317  6.780716       3.547247 
1 1 1 23 7  3  o 65.53421 3.579628  43.20144       3.312002  40.32565       6.624004  46.07722       6.624004  63.34010 5.228919  67.72832 4.890129  -4.388229      7.159256 
1 1 1 23 7  4  o 135.9999 1.908917  185.8922       3.651280  163.4675       7.302560  208.3168       7.302560  127.7555 2.858022  144.2442 2.531318  -16.48875      3.817835 
1 1 1 23 7  5  o 193.5528 1.841616  375.1287       5.040706  370.7504       10.08141  379.5070       10.08141  192.4218 2.619613  194.6838 2.589175  -2.262070      3.683233 
1 1 1 23 7  6  o 180.7022 1.782894  326.9511       4.556022  330.3924       9.112044  323.5099       9.112044  181.6544 2.508071  179.7500 2.534643  1.904388       3.565787 
1 1 1 23 7  7  o 76.00430 2.954528  58.08120       3.166597  53.02435       6.333194  63.13807       6.333194  72.67760 4.357047  79.33099 3.991627  -6.653397      5.909056 
1 1 1 23 7  8  o 102.3205 2.395659  105.1278       3.457407  96.32271       6.914814  113.9329       6.914814  98.01784 3.527324  106.6232 3.242639  -8.605400      4.791317 
1 1 1 23 7  9  o 159.9894 1.944845  256.5913       4.394461  271.9396       8.788922  241.2430       8.788922  164.7861 2.666768  155.1927 2.831615  9.593338       3.889691 
1 1 1 23 7  10 o 101.5958 2.880272  103.6091       4.135963  99.58625       8.271927  107.6320       8.271927  99.61591 4.151911  103.5756 3.993183  -3.959686      5.760545 
1 1 1 23 7  11 f 79.73195 3.496863  64.09128       3.925934  70.92531       7.851868  57.25724       7.851868  84.01758 4.672753  75.44631 5.203612  8.571266       6.993726 
1 1 1 23 7  12 o 57.24406 4.657767  33.31390       3.732061  38.74234       7.464121  27.88544       7.464121  61.98556 6.020855  52.50257 7.108339  9.482986       9.315535 
1 1 1 23 7  13 o 159.1034 2.042041  253.9094       4.588334  238.4964       9.176668  269.3223       9.176668  154.2597 2.974422  163.9471 2.798668  -9.687378      4.084082 
1 1 1 23 7  14 o 216.6995 1.877706  470.6436       5.751574  453.6312       11.50315  487.6559       11.50315  212.7742 2.703135  220.6248 2.606947  -7.850677      3.755412 
1 1 1 23 7  15 o 109.9697 2.888184  121.5262       4.491398  119.8460       8.982796  123.2065       8.982796  109.2057 4.112785  110.7337 4.056037  -1.527901      5.776369 
1 1 1 23 7  16 o 81.83502 4.151093  67.74255       4.798364  71.53925       9.596727  63.94587       9.596727  84.15475 5.701834  79.51530 6.034517  4.639442       8.302187 
1 1 1 23 7  17 o 71.24304 4.903294  51.92573       4.895300  59.84222       9.790600  44.00924       9.790600  76.79902 6.374171  65.68707 7.452457  11.11195       9.806588 
1 1 1 23 7  18 o 66.83394 5.384566  46.20646       4.992237  36.09274       9.984474  56.32019       9.984474  59.26764 8.423210  74.40025 6.709974  -15.13261      10.76913 
1 1 1 23 7  19 o 95.96353 4.414166  93.78620       5.977760  100.7495       11.95552  86.82292       11.95552  99.59161 6.002273  92.33544 6.473960  7.256172       8.828332 
1 1 1 23 7  20 o 144.3765 2.935864  210.2556       5.993915  207.1213       11.98783  213.3899       11.98783  143.2910 4.183036  145.4619 4.120607  -2.170914      5.871728 
1 1 1 23 7  21 o 64.01180 6.573908  42.95909       5.929292  47.01427       11.85858  38.90390       11.85858  67.17932 8.826066  60.84426 9.745029  6.335056       13.14782 
1 1 1 23 7  22 o 33.74501 7.873934  12.02014       4.362149  12.44020       8.724298  11.60008       8.724298  34.18469 11.13543  33.30534 11.13542  0.8793564      15.74787 
1 1 1 23 7  23 o 73.06967 5.202318  55.59317       5.331515  63.52581       10.66303  47.66051       10.66303  78.49782 6.791928  67.64153 7.882014  10.85629       10.40464 
1 1 1 23 7  24 o 93.98827 4.096236  90.57113       5.444608  89.98951       10.88922  91.15276       10.88922  93.67886 5.811992  94.29768 5.773851  -0.6188202     8.192472 
1 1 1 23 7  25 o 25.36310 10.98636  0.6462443      10.27528  0.6462443      10.27528  ?              ?         25.36310 10.98636  ?        ?         ?              ?        
1 1 1 23 7  26 o 22.66298 10.39957  -5.493076      10.79228  -5.493076      10.79228  ?              ?         22.66298 10.39957  ?        ?         ?              ?        
1 1 1 23 7  27 o 36.08579 13.23363  14.24969       12.50483  14.24969       12.50483  ?              ?         36.08579 13.23363  ?        ?         ?              ?        
1 1 1 23 7  28 o 73.20024 8.828444  58.54973       12.92488  58.54973       12.92488  ?              ?         73.20024 8.828444  ?        ?         ?              ?        
1 1 1 23 7  29 o 33.69050 13.72966  11.18003       14.60512  11.18003       14.60512  ?              ?         33.69050 13.72966  ?        ?         ?              ?        
1 1 1 23 7  30 o 45.39410 15.06219  30.01805       15.96223  30.01805       15.96223  ?              ?         45.39410 15.06219  ?        ?         ?              ?        
1 1 1 23 8  0  o 25.53971 14.06761  9.402855       10.24297  9.402855       10.24297  9.402855       10.24297  25.53971 14.06761  25.53971 14.06761  0.000000       0.000000 
1 1 1 23 8  1  o 116.0424 2.225074  134.9196       3.651280  136.7776       7.302560  133.0617       7.302560  116.8430 3.124947  115.2419 3.168362  1.601097       4.450147 
1 1 1 23 8  2  o 85.58845 2.496863  73.44567       3.021192  75.64290       6.042384  71.24844       6.042384  86.87206 3.477749  84.30484 3.583652  2.567215       4.993726 
1 1 1 23 8  3  o 47.27971 5.553641  24.04029       3.441251  13.89425       6.882501  34.18633       6.882501  36.28713 9.407293  58.27229 5.905468  -21.98516      11.10728 
1 1 1 23 8  4  o 54.14679 4.831885  29.84033       3.651280  24.33110       7.302560  35.34956       7.302560  49.05947 7.442559  59.23410 6.164153  -10.17463      9.663771 
1 1 1 23 8  5  o 51.66124 5.201253  27.95007       3.570500  36.12506       7.140999  19.77507       7.140999  59.88997 5.961766  43.43251 8.524640  16.45745       10.40251 
1 1 1 23 8  6  o 93.75552 2.598447  88.48698       3.425095  77.48469       6.850189  99.48930       6.850189  87.88798 3.897114  99.62308 3.438054  -11.73510      5.196895 
1 1 1 23 8  7  o 192.3333 1.847258  370.4434       5.024549  370.4272       10.04910  370.4595       10.04910  192.3291 2.612474  192.3375 2.612360  -0.8392334E-02 3.694516 
1 1 1 23 8  8  o 52.66901 5.225588  28.91943       3.683592  36.51280       7.367185  21.32606       7.367185  60.19615 6.119316  45.14188 8.472371  15.05427       10.45118 
1 1 1 23 8  9  o 30.76966 6.664837  9.419011       3.295846  13.11876       6.591691  5.719262       6.591691  35.26421 9.236467  26.27511 9.610821  8.989096       13.32967 
1 1 1 23 8  10 o 116.3434 2.376827  135.7113       3.909778  132.3185       7.819556  139.1041       7.819556  114.8853 3.403201  117.8015 3.318954  -2.916176      4.753655 
1 1 1 23 8  11 o 95.25596 3.025748  91.18506       4.071339  96.22577       8.142678  86.14436       8.142678  97.90183 4.158594  92.61008 4.396216  5.291748       6.051497 
1 1 1 23 8  12 o 83.54543 3.547502  70.31138       4.184432  74.96433       8.368864  65.65842       8.368864  86.33012 4.847013  80.76075 5.181269  5.569366       7.095004 
1 1 1 23 8  13 o 68.55341 4.044751  47.62820       3.893622  41.16576       7.787243  54.09064       7.787243  63.83998 6.099034  73.26685 5.314302  -9.426868      8.089501 
1 1 1 23 8  14 o 61.64249 4.942495  38.95237       4.232900  30.69660       8.465800  47.20815       8.465800  54.94600 7.703746  68.33899 6.193975  -13.39299      9.884990 
1 1 1 23 8  15 o 29.40580 7.373980  4.798363       4.507554  14.99287       9.015107  -5.396140      9.015107  37.67952 11.17314  21.13208 9.626181  16.54744       14.74796 
1 1 1 23 8  16 o 111.7200 3.154712  125.7753       4.976081  117.4872       9.952163  134.0634       9.952163  108.0107 4.607026  115.4293 4.310933  -7.418617      6.309423 
1 1 1 23 8  17 o 59.31553 5.510894  36.09274       4.604490  39.71171       9.208981  32.47377       9.208981  62.36613 7.382998  56.26492 8.183591  6.101219       11.02179 
1 1 1 23 8  18 o 50.45865 8.057086  27.78850       5.622325  26.30214       11.24465  29.27486       11.24465  49.02758 11.62851  51.88972 11.15546  -2.862141      16.11417 
1 1 1 23 8  19 o 73.82755 5.228627  55.99707       5.444608  60.58540       10.88922  51.40874       10.88922  76.93502 7.076892  70.72009 7.698814  6.214935       10.45725 
1 1 1 23 8  20 o 32.51180 8.633222  9.208981       5.379983  8.821234       10.75997  9.596727       10.75997  32.19264 12.18213  32.83096 12.23625  -0.6383171     17.26644 
1 1 1 23 8  21 f 81.08461 4.748804  67.48406       5.444608  68.85733       10.88922  66.11079       10.88922  81.93143 6.645324  80.23780 6.785591  1.693626       9.497608 
1 1 1 23 8  22 o 33.58496 10.88312  11.98783       8.336551  11.98783       8.336551  ?              ?         33.58496 10.88312  ?        ?         ?              ?        
1 1 1 23 8  23 o 119.7555 3.214670  145.7604       5.428452  158.4268       10.85690  133.0940       10.85690  125.0439 4.341237  114.4670 4.742372  10.57687       6.429341 
1 1 1 23 8  24 o 62.44255 6.269073  43.10450       5.105330  57.93580       10.21066  28.27319       10.21066  74.70470 6.834014  50.18040 10.51196  24.52431       12.53815 
1 1 1 23 8  25 o 71.07234 5.010616  53.36362       4.927613  65.52917       9.855226  41.19807       9.855226  79.63091 6.188066  62.51377 7.882444  17.11713       10.02123 
1 1 1 23 8  26 o 27.64654 11.34781  4.814519       10.04910  4.814519       10.04910  ?              ?         27.64654 11.34781  ?        ?         ?              ?        
1 1 1 23 8  27 o 44.89464 12.52357  24.33110       11.66471  24.33110       11.66471  ?              ?         44.89464 12.52357  ?        ?         ?              ?        
1 1 1 23 8  28 o 20.45927 9.853711  -14.05581      11.92321  -14.05581      11.92321  ?              ?         20.45927 9.853711  ?        ?         ?              ?        
1 1 1 23 8  29 o 45.88672 13.96377  27.78850       13.95888  27.78850       13.95888  ?              ?         45.88672 13.96377  ?        ?         ?              ?        
1 1 1 23 8  30 o 26.77237 12.30673  -2.811163      15.18674  -2.811163      15.18674  ?              ?         26.77237 12.30673  ?        ?         ?              ?        
1 1 1 23 9  0  o 257.2126 3.632171  662.8527       18.67646  662.8527       18.67646  662.8527       18.67646  257.2126 3.632171  257.2126 3.632171  0.000000       0.000000 
1 1 1 23 9  1  o 24.40119 6.183153  2.811163       3.182753  -4.426773      6.365506  10.04910       6.365506  17.53202 8.020677  31.27036 9.412452  -13.73833      12.36631 
1 1 1 23 9  2  o 107.8292 2.119004  116.4855       3.231221  115.3223       6.462442  117.6488       6.462442  107.2898 3.011677  108.3686 2.981696  -1.078781      4.238007 
1 1 1 23 9  3  o 55.17069 4.599250  31.34284       3.473563  22.39237       6.947125  40.29333       6.947125  47.05907 7.381283  63.28232 5.488994  -16.22326      9.198500 
1 1 1 23 9  4  f 127.6649 2.032145  163.3059       3.667436  157.9098       7.334872  168.7021       7.334872  125.5515 2.921062  129.7783 2.825924  -4.226791      4.064290 
1 1 1 23 9  5  o 48.30574 5.558139  25.23584       3.489719  36.41587       6.979438  14.05581       6.979438  60.13629 5.803018  36.47519 9.481383  23.66109       11.11628 
1 1 1 23 9  6  o 41.30271 6.335419  18.06253       3.602812  21.09988       7.205624  15.02518       7.205624  44.91940 8.333086  37.68602 9.545145  7.233379       12.67084 
1 1 1 23 9  7  o 235.8112 1.706087  556.9009       5.686950  537.3521       11.37390  576.4499       11.37390  231.6662 2.454804  239.9562 2.369995  -8.290039      3.412175 
1 1 1 23 9  8  o 29.98080 5.665729  3.667437       3.699748  21.00294       7.399497  -13.66807      7.399497  44.77179 8.569162  15.18981 7.414271  29.58198       11.33146 
1 1 1 23 9  9  o 172.7537 1.917758  298.9203       4.685271  299.7927       9.370542  298.0479       9.370542  173.0062 2.708153  172.5012 2.716081  0.5050049      3.835516 
1 1 1 23 9  10 o 98.95284 2.826274  98.48763       3.942090  107.6643       7.884180  89.31096       7.884180  103.5897 3.805483  94.31595 4.179665  9.273788       5.652548 
1 1 1 23 9  11 o 69.23560 4.317423  49.42154       4.087495  35.09106       8.174990  63.75200       8.174990  58.88654 6.941306  79.58466 5.136034  -20.69812      8.634847 
1 1 1 23 9  12 o 212.7749 1.883246  454.2451       5.654637  419.8972       11.30927  488.5930       11.30927  204.7034 2.762356  220.8463 2.560440  -16.14284      3.766492 
1 1 1 23 9  13 o 47.32611 6.656336  23.71717       4.297524  24.62191       8.595049  22.81242       8.595049  48.29760 9.228066  46.35461 9.595312  1.942993       13.31267 
1 1 1 23 9  14 o 89.98666 3.594960  81.83067       4.556022  90.34495       9.112044  73.31641       9.112044  94.71751 4.810116  85.25581 5.343944  9.461708       7.189920 
1 1 1 23 9  15 o 142.7456 2.581042  204.8433       5.202266  191.6761       10.40453  218.0105       10.40453  138.1335 3.766116  147.3577 3.530366  -9.224274      5.162084 
1 1 1 23 9  16 o 37.51254 7.270218  14.37893       4.459085  4.297524       8.918171  24.46035       8.918171  27.19016 10.86769  47.83490 9.660098  -20.64474      14.54044 
1 1 1 23 9  17 o 26.68081 8.062693  0.4846834E-01  5.476921  -3.554343      10.95384  3.651280       10.95384  24.54395 10.94587  28.81766 11.84128  -4.273705      16.12539 
1 1 1 23 9  18 o 141.1702 3.157869  201.1435       6.300881  193.3240       12.60176  208.9631       12.60176  138.4006 4.552640  143.9397 4.377445  -5.539108      6.315738 
1 1 1 23 9  19 o 130.0693 2.662189  170.4308       4.895300  175.5522       9.790600  165.3093       9.790600  132.0380 3.707492  128.1006 3.821452  3.937485       5.324377 
1 1 1 23 9  20 o 118.1664 3.405183  141.4306       5.686950  147.1175       11.37390  135.7436       11.37390  120.5727 4.716613  115.7601 4.912704  4.812668       6.810367 
1 1 1 23 9  21 o 45.16477 13.08775  23.26479       12.50483  23.26479       12.50483  ?              ?         45.16477 13.08775  ?        ?         ?              ?        
1 1 1 23 9  22 o 54.37732 7.992289  30.82585       8.691985  30.82585       8.691985  ?              ?         54.37732 7.992289  ?        ?         ?              ?        
1 1 1 23 9  23 o 111.3335 3.313107  126.1792       5.202266  136.7453       10.40453  115.6131       10.40453  116.0788 4.481669  106.5883 4.880712  9.490494       6.626213 
1 1 1 23 9  24 o 44.84507 10.86969  22.90936       9.661352  22.90936       9.661352  ?              ?         44.84507 10.86969  ?        ?         ?              ?        
1 1 1 23 9  25 o 30.90989 11.73710  8.918171       10.01679  8.918171       10.01679  ?              ?         30.90989 11.73710  ?        ?         ?              ?        
1 1 1 23 9  26 o 49.59163 11.32131  28.62862       10.98615  28.62862       10.98615  ?              ?         49.59163 11.32131  ?        ?         ?              ?        
1 1 1 23 9  27 o 24.72750 10.83138  0.4846832      10.21066  0.4846832      10.21066  ?              ?         24.72750 10.83138  ?        ?         ?              ?        
1 1 1 23 9  28 o 79.88448 7.786370  68.92195       12.44020  68.92195       12.44020  ?              ?         79.88448 7.786370  ?        ?         ?              ?        
1 1 1 23 9  29 o 19.96398 9.807732  -20.42132      13.44188  -20.42132      13.44188  ?              ?         19.96398 9.807732  ?        ?         ?              ?        
1 1 1 23 10 0  o 14.35857 9.900521  -5.363828      8.918171  -5.363828      8.918171  -5.363828      8.918171  14.35857 9.900521  14.35857 9.900521  0.000000       0.000000 
1 1 1 23 10 1  o 95.77501 2.505965  91.99286       3.392782  95.09484       6.785565  88.89090       6.785565  97.39441 3.483550  94.15560 3.603378  3.238808       5.011931 
1 1 1 23 10 2  o 33.94579 6.205704  11.84243       3.312002  4.265213       6.624004  19.41964       6.624004  24.77521 9.504503  43.11636 7.981697  -18.34116      12.41141 
1 1 1 23 10 3  o 54.63477 4.302169  30.14729       3.312002  33.08771       6.624004  27.20688       6.624004  57.32574 5.777513  51.94379 6.376126  5.381943       8.604339 
1 1 1 23 10 4  o 46.27934 5.773647  22.48930       3.618968  16.31767       7.237936  28.66093       7.237936  39.27311 9.338820  53.28558 6.791646  -14.01247      11.54729 
1 1 1 23 10 5  o 38.80962 6.134083  15.80067       3.408938  10.04910       6.817877  21.55225       6.817877  31.45119 9.797343  46.16804 7.383763  -14.71685      12.26817 
1 1 1 23 10 6  o 91.93637 2.828666  85.20731       3.651280  96.93665       7.302560  73.47797       7.302560  98.31542 3.713843  85.55732 4.267642  12.75810       5.657331 
1 1 1 23 10 7  o 77.20956 3.472343  60.03609       3.780529  54.80151       7.561058  65.27068       7.561058  73.81971 5.121300  80.59941 4.690517  -6.779701      6.944686 
1 1 1 23 10 8  o 93.18301 2.611449  87.09757       3.441251  86.20898       6.882501  87.98615       6.882501  92.70621 3.711996  93.65981 3.674202  -0.9535980     5.222899 
1 1 1 23 10 9  o 177.2831 1.926867  314.8502       4.830676  310.8758       9.661352  318.8246       9.661352  176.1622 2.742176  178.4040 2.707717  -2.241852      3.853733 
1 1 1 23 10 10 o 106.8690 2.929712  114.7245       4.426773  117.6165       8.853546  111.8326       8.853546  108.2220 4.090454  105.5160 4.195358  2.706070       5.859424 
1 1 1 23 10 11 o 186.1975 1.939522  347.4855       5.105330  336.6287       10.21066  358.3425       10.21066  183.2821 2.785504  189.1129 2.699620  -5.830841      3.879043 
1 1 1 23 10 12 o 115.1999 2.513724  133.6918       4.071339  117.0995       8.142678  150.2841       8.142678  107.9984 3.769814  122.4015 3.326218  -14.40307      5.027447 
1 1 1 23 10 13 o 162.0067 2.074204  263.2314       4.749896  272.7797       9.499791  253.6832       9.499791  164.9536 2.879534  159.0599 2.986231  5.893753       4.148408 
1 1 1 23 10 14 o 29.82861 6.271377  1.890265       4.216744  20.58288       8.433488  -16.80235      8.433488  43.86868 9.853804  15.78854 7.760361  28.08015       12.54275 
1 1 1 23 10 15 o 61.77456 5.376898  39.03315       4.685271  42.19975       9.370542  35.86656       9.370542  64.33759 7.282323  59.21152 7.912768  5.126060       10.75380 
1 1 1 23 10 16 o 43.11379 7.717687  20.17898       4.717583  21.29375       9.435166  19.06421       9.435166  44.31142 10.74255  41.91616 11.08370  2.395267       15.43537 
1 1 1 23 10 17 o 25.26159 7.074357  -1.922576      4.556022  10.88922       9.112044  -14.73437      9.112044  33.17703 11.37926  17.34615 8.408238  15.83088       14.14871 
1 1 1 23 10 18 o 136.1886 2.903733  187.0554       5.590013  193.5502       11.18003  180.5607       11.18003  138.5731 4.033982  133.8041 4.177758  4.768936       5.807467 
1 1 1 23 10 19 o 64.88451 5.675711  43.55687       5.202266  45.85103       10.40453  41.26270       10.40453  66.65240 7.805070  63.11662 8.242308  3.535774       11.35142 
1 1 1 23 10 20 o 120.5967 3.213873  147.3275       5.476921  140.6551       10.95384  154.0000       10.95384  117.8303 4.648143  123.3632 4.439672  -5.532883      6.427747 
1 1 1 23 10 21 o 160.4621 2.967653  260.6788       6.720941  241.8569       13.44188  279.5006       13.44188  154.5972 4.347389  166.3270 4.040801  -11.72980      5.935307 
1 1 1 23 10 22 o 122.1922 3.168426  151.6735       5.460764  139.1364       10.92153  164.2107       10.92153  117.0621 4.664843  127.3223 4.288930  -10.26018      6.336851 
1 1 1 23 10 23 o 75.01325 4.107655  58.95364       4.216744  75.57827       8.433488  42.32900       8.433488  86.09438 4.897816  63.93212 6.595659  22.16227       8.215310 
1 1 1 23 10 24 o 87.47091 4.480886  79.60114       5.493076  67.72640       10.98615  91.47588       10.98615  80.68309 6.808213  94.25873 5.827658  -13.57564      8.961772 
1 1 1 23 10 25 o 23.59432 10.44315  -1.130928      9.758288  -1.130928      9.758288  ?              ?         23.59432 10.44315  ?        ?         ?              ?        
1 1 1 23 10 26 f 43.36609 10.91567  21.87537       9.467479  21.87537       9.467479  ?              ?         43.36609 10.91567  ?        ?         ?              ?        
1 1 1 23 10 27 o 33.31145 11.70653  12.50483       9.693664  12.50483       9.693664  ?              ?         33.31145 11.70653  ?        ?         ?              ?        
1 1 1 23 10 28 f 36.93124 12.25459  16.64079       10.56609  16.64079       10.56609  ?              ?         36.93124 12.25459  ?        ?         ?              ?        
1 1 1 23 10 29 o 102.5032 5.721445  110.6693       11.72933  110.6693       11.72933  ?              ?         102.5032 5.721445  ?        ?         ?              ?        
1 1 1 23 11 0  o 32.03016 12.06893  13.99119       7.205624  13.99119       7.205624  13.99119       7.205624  32.03016 12.06893  32.03016 12.06893  0.000000       0.000000 
1 1 1 23 11 1  o 123.0441 2.386175  151.7543       4.152120  150.6718       8.304239  152.8368       8.304239  122.6043 3.386603  123.4840 3.362476  -0.8797379     4.772350 
1 1 1 23 11 2  o 159.1740 1.823732  253.7802       4.103651  262.1490       8.207302  245.4113       8.207302  161.8028 2.536205  156.5452 2.621385  5.257675       3.647464 
1 1 1 23 11 3  o 123.1910 2.352220  152.3682       4.087495  139.8150       8.174990  164.9215       8.174990  118.0959 3.461165  128.2860 3.186236  -10.19011      4.704441 
1 1 1 23 11 4  o 85.34143 2.682047  73.86572       3.182753  58.42048       6.365506  89.31096       6.365506  76.29234 4.171786  94.39052 3.371899  -18.09818      5.364094 
1 1 1 23 11 5  o 107.2385 2.605875  115.5323       3.942090  106.1133       7.884180  124.9513       7.884180  102.8469 3.832970  111.6301 3.531386  -8.783226      5.211751 
1 1 1 23 11 6  o 57.47291 4.557132  33.36236       3.699748  35.18800       7.399497  31.53672       7.399497  59.06117 6.264265  55.88465 6.620330  3.176521       9.114264 
1 1 1 23 11 7  o 239.3540 1.828314  573.8488       6.187789  561.8771       12.37558  585.8204       12.37558  236.8532 2.612499  241.8549 2.558472  -5.001648      3.656628 
1 1 1 23 11 8  o 90.80312 3.174649  82.92928       4.071339  87.82459       8.142678  78.03400       8.142678  93.49868 4.354435  88.10757 4.620873  5.391113       6.349297 
1 1 1 23 11 9  o 176.9316 1.840189  313.6062       4.604490  312.7176       9.208981  314.4948       9.208981  176.6805 2.606111  177.1828 2.598724  -0.5022125     3.680378 
1 1 1 23 11 10 o 81.64476 3.362702  67.12862       3.877466  63.13807       7.754931  71.11919       7.754931  79.20090 4.895734  84.08862 4.611166  -4.887711      6.725404 
1 1 1 23 11 11 o 196.1884 1.893189  385.7755       5.250735  373.6262       10.50147  397.9249       10.50147  193.0921 2.719291  199.2848 2.634790  -6.192703      3.786379 
1 1 1 23 11 12 o 106.8393 2.676608  114.7407       4.039027  108.0844       8.078053  121.3970       8.078053  103.7242 3.894008  109.9544 3.673366  -6.230217      5.353215 
1 1 1 23 11 13 o 170.7453 2.055662  292.4740       4.959925  279.1452       9.919850  305.8028       9.919850  166.8422 2.972824  174.6484 2.839948  -7.806229      4.111324 
1 1 1 23 11 14 o 65.61472 5.352154  45.05938       4.766051  30.82585       9.532103  59.29291       9.532103  54.76842 8.702188  76.46101 6.233309  -21.69259      10.70431 
1 1 1 23 11 15 o 60.86954 6.826115  42.03819       5.250735  65.39992       10.50147  18.67646       10.50147  80.20780 6.546414  41.53129 11.98031  38.67651       13.65223 
1 1 1 23 11 16 o 122.8504 3.050253  152.1098       5.299203  150.5749       10.59841  153.6446       10.59841  122.2257 4.335588  123.4751 4.291718  -1.249359      6.100505 
1 1 1 23 11 17 o 141.8541 3.166648  203.5508       6.333194  185.3428       12.66639  221.7587       12.66639  135.4363 4.676144  148.2719 4.271337  -12.83566      6.333296 
1 1 1 23 11 18 o 72.38210 5.069179  53.81599       5.186110  55.83551       10.37222  51.79648       10.37222  73.77713 7.029428  70.98705 7.305713  2.790077       10.13836 
1 1 1 23 11 19 o 42.57535 11.70812  20.19513       10.27528  20.19513       10.27528  ?              ?         42.57535 11.70812  ?        ?         ?              ?        
1 1 1 23 11 20 o 43.61592 11.58197  21.35837       10.27528  21.35837       10.27528  ?              ?         43.61592 11.58197  ?        ?         ?              ?        
1 1 1 23 11 21 o 66.11116 6.539253  48.93685       5.476921  70.05288       10.95384  27.82081       10.95384  82.45844 6.642037  49.76388 11.26635  32.69456       13.07851 
1 1 1 23 11 22 o 40.54295 10.99910  18.57952       9.144357  18.57952       9.144357  ?              ?         40.54295 10.99910  ?        ?         ?              ?        
1 1 1 23 11 23 o 108.9007 3.535766  121.1385       5.444608  123.4650       10.88922  118.8120       10.88922  109.9689 4.951043  107.8326 5.049131  2.136322       7.071531 
1 1 1 23 11 24 o 50.65413 9.276133  28.37012       9.047421  28.37012       9.047421  ?              ?         50.65413 9.276133  ?        ?         ?              ?        
1 1 1 23 11 25 o 49.37652 8.825685  26.91607       8.401175  26.91607       8.401175  ?              ?         49.37652 8.825685  ?        ?         ?              ?        
1 1 1 23 11 26 o 28.12065 10.78645  7.334872       8.530425  7.334872       8.530425  ?              ?         28.12065 10.78645  ?        ?         ?              ?        
1 1 1 23 11 27 f 81.96235 5.479831  69.82670       8.982796  69.82670       8.982796  ?              ?         81.96235 5.479831  ?        ?         ?              ?        
1 1 1 23 11 28 o 70.12200 5.276159  51.27948       7.399497  51.27948       7.399497  ?              ?         70.12200 5.276159  ?        ?         ?              ?        
1 1 1 23 12 0  o 186.1470 3.596192  347.3886       13.37726  347.3886       13.37726  347.3886       13.37726  186.1470 3.596192  186.1470 3.596192  0.000000       0.000000 
1 1 1 23 12 1  o 34.94389 6.976465  12.77948       3.635124  15.21905       7.270248  10.33991       7.270248  37.89783 9.581306  31.98995 10.14312  5.907873       13.95293 
1 1 1 23 12 2  o 50.02106 5.072608  26.12442       3.392782  33.15233       6.785565  19.09652       6.785565  57.35499 5.915410  42.68713 8.242169  14.66787       10.14522 
1 1 1 23 12 3  o 72.31907 3.423172  52.84663       3.473563  60.42384       6.947125  45.26941       6.947125  77.55781 4.478676  67.08033 5.178214  10.47748       6.846344 
1 1 1 23 12 4  o 120.8551 2.458309  146.4874       4.200588  150.2195       8.401175  142.7554       8.401175  122.3991 3.431878  119.3110 3.520703  3.088051       4.916619 
1 1 1 23 12 5  o 153.6693 2.015033  236.6223       4.378305  231.4524       8.756610  241.7923       8.756610  151.9871 2.880709  155.3514 2.818323  -3.364349      4.030066 
1 1 1 23 12 6  o 225.3955 1.877140  509.2405       5.977760  483.4877       11.95552  534.9933       11.95552  219.6827 2.721088  231.1083 2.586562  -11.42561      3.754281 
1 1 1 23 12 7  o 61.15077 4.538919  38.19304       3.861310  46.01259       7.722619  30.37348       7.722619  67.54444 5.716695  54.75710 7.051705  12.78734       9.077838 
1 1 1 23 12 8  o 173.4983 1.971174  301.8930       4.830676  284.7675       9.661352  319.0185       9.661352  168.5629 2.865800  178.4336 2.707268  -9.870682      3.942348 
1 1 1 23 12 9  o 43.19285 6.991708  19.95279       4.200588  23.49098       8.401175  16.41460       8.401175  47.15221 9.237940  39.23349 10.49745  7.918713       13.98342 
1 1 1 23 12 10 f 76.39931 4.159156  59.11520       4.475242  52.99203       8.950483  65.23836       8.950483  72.39196 6.181960  80.40665 5.565761  -8.014687      8.318313 
1 1 1 23 12 11 o 152.3812 2.094048  233.0034       4.507554  220.2400       9.015107  245.7667       9.015107  148.1933 3.041672  156.5692 2.878953  -8.375916      4.188095 
1 1 1 23 12 12 o 214.1341 1.936768  459.6736       5.864666  466.3945       11.72933  452.9527       11.72933  215.7034 2.718857  212.5647 2.759003  3.138672       3.873536 
1 1 1 23 12 13 o 31.75361 7.526577  8.805079       4.362149  15.99454       8.724298  1.615611       8.724298  38.58151 10.85292  24.92571 10.43128  13.65580       15.05315 
1 1 1 23 12 14 o 71.39267 4.802565  51.89342       4.846832  50.18087       9.693664  53.60596       9.693664  70.19328 6.904980  72.59205 6.676808  -2.398766      9.605129 
1 1 1 23 12 15 o 87.10744 3.844072  76.83845       4.733739  79.19724       9.467479  74.47965       9.467479  88.46140 5.351192  85.75348 5.520172  2.707916       7.688144 
1 1 1 23 12 16 o 113.0413 3.244634  129.0711       5.186110  126.3084       10.37222  131.8338       10.37222  111.8193 4.637937  114.2633 4.538736  -2.443970      6.489267 
1 1 1 23 12 17 o 144.2250 2.338081  209.2701       4.766051  217.5258       9.532103  201.0143       9.532103  147.0872 3.240291  141.3629 3.371500  5.724228       4.676163 
1 1 1 23 12 18 o 31.40645 8.354429  8.207302       5.137642  4.846832       10.27528  11.56777       10.27528  28.66047 11.57775  34.15244 12.04747  -5.491962      16.70886 
1 1 1 23 12 19 o 72.42972 4.937685  54.28451       5.024549  61.23165       10.04910  47.33739       10.04910  77.22549 6.506335  67.63395 7.429034  9.591545       9.875370 
1 1 1 23 12 20 o 114.0995 3.294435  132.0762       5.315359  134.2896       10.63072  129.8628       10.63072  115.0695 4.619262  113.1296 4.698470  1.939873       6.588870 
1 1 1 23 12 21 o 28.47525 12.18061  2.067982       12.34327  2.067982       12.34327  ?              ?         28.47525 12.18061  ?        ?         ?              ?        
1 1 1 23 12 22 o 137.2582 2.771582  190.8359       5.379983  190.8682       10.75997  190.8036       10.75997  137.2700 3.919272  137.2464 3.919945  0.2354431E-01  5.543163 
1 1 1 23 12 23 o 35.25320 10.16444  13.95888       7.561058  13.95888       7.561058  ?              ?         35.25320 10.16444  ?        ?         ?              ?        
1 1 1 23 12 24 o 61.14318 6.526580  38.96853       7.981117  38.96853       7.981117  ?              ?         61.14318 6.526580  ?        ?         ?              ?        
1 1 1 23 12 25 o 31.64940 10.36652  11.11540       7.561058  11.11540       7.561058  ?              ?         31.64940 10.36652  ?        ?         ?              ?        
1 1 1 23 12 26 o 93.55288 4.110576  91.34662       5.412295  101.2665       10.82459  81.42678       10.82459  98.85461 5.475006  88.25114 6.132833  10.60347       8.221152 
1 1 1 23 13 0  o 32.37086 15.56790  15.86530       11.56777  15.86530       11.56777  15.86530       11.56777  32.37086 15.56790  32.37086 15.56790  0.000000       0.000000 
1 1 1 23 13 1  o 127.2580 2.257717  162.5628       4.055182  174.3244       8.110365  150.8011       8.110365  131.8792 3.074922  122.6369 3.306659  9.242355       4.515433 
1 1 1 23 13 2  o 88.88248 2.857975  79.87579       3.554343  93.18842       7.108687  66.56316       7.108687  96.37137 3.688174  81.39358 4.366860  14.97779       5.715950 
1 1 1 23 13 3  o 159.8203 1.951528  255.9289       4.410617  252.9400       8.821234  258.9178       8.821234  158.8852 2.775977  160.7554 2.743682  -1.870148      3.903055 
1 1 1 23 13 4  o 42.57907 6.243944  19.16114       3.635124  18.90265       7.270248  19.41964       7.270248  42.27228 8.881207  42.88586 8.779037  -0.6135750     12.48789 
1 1 1 23 13 5  o 107.0699 2.785200  115.1284       4.216744  117.3580       8.433488  112.8989       8.433488  108.1111 3.900381  106.0288 3.976982  2.082321       5.570400 
1 1 1 23 13 6  o 74.87567 3.670622  56.86950       3.845154  66.36929       7.690307  47.36971       7.690307  81.21938 4.734281  68.53197 5.610744  12.68742       7.341244 
1 1 1 23 13 7  o 69.87032 4.340340  49.50231       4.265213  55.41545       8.530425  43.58917       8.530425  74.10182 5.755880  65.63882 6.498003  8.463005       8.680680 
1 1 1 23 13 8  o 101.8456 3.073952  104.3038       4.426773  106.4041       8.853546  102.2035       8.853546  102.8767 4.302991  100.8144 4.391012  2.062233       6.147903 
1 1 1 23 13 9  o 30.99035 6.630261  6.478598       4.087495  -6.462442      8.174990  19.41964       8.174990  19.34494 8.945910  42.63576 9.788366  -23.29082      13.26052 
1 1 1 23 13 10 o 72.89027 4.012636  53.67059       4.135963  52.86278       8.271927  54.47839       8.271927  72.33615 5.717699  73.44440 5.631421  -1.108253      8.025271 
1 1 1 23 13 11 o 109.1580 2.885309  120.3145       4.426773  105.0470       8.853546  135.5821       8.853546  102.1647 4.332976  116.1514 3.811211  -13.98663      5.770617 
1 1 1 23 13 12 o 142.8578 2.319101  204.9241       4.685271  205.9257       9.370542  203.9224       9.370542  143.2084 3.271645  142.5072 3.287742  0.7011719      4.638201 
1 1 1 23 13 13 o 169.5350 2.223729  288.5319       5.331515  290.1960       10.66303  286.8678       10.66303  170.0258 3.135710  169.0442 3.153918  0.9815369      4.447457 
1 1 1 23 13 14 f 41.88326 8.120367  19.14499       4.959925  20.29207       9.919850  17.99790       9.919850  43.08513 11.35200  40.68139 11.61437  2.403748       16.24073 
1 1 1 23 13 15 o 82.99950 3.911805  70.39216       4.539866  58.42048       9.079732  82.36383       9.079732  75.78761 5.990249  90.21140 5.032475  -14.42379      7.823611 
1 1 1 23 13 16 o 103.1218 4.128407  108.3429       6.010072  101.0403       12.02014  115.6454       12.02014  99.58102 6.035359  106.6625 5.634662  -7.081482      8.256814 
1 1 1 23 13 17 o 72.11380 5.060269  53.50903       5.153798  50.40705       10.30760  56.61100       10.30760  69.96305 7.366457  74.26455 6.939783  -4.301498      10.12054 
1 1 1 23 13 18 o 35.61974 11.83517  13.50651       9.855226  13.50651       9.855226  ?              ?         35.61974 11.83517  ?        ?         ?              ?        
1 1 1 23 13 19 o 25.58531 10.61643  2.746538       8.918171  2.746538       8.918171  ?              ?         25.58531 10.61643  ?        ?         ?              ?        
1 1 1 23 13 20 o 29.53273 11.73460  6.365506       10.33991  6.365506       10.33991  ?              ?         29.53273 11.73460  ?        ?         ?              ?        
1 1 1 23 13 21 o 42.40030 11.87639  20.74444       10.46916  20.74444       10.46916  ?              ?         42.40030 11.87639  ?        ?         ?              ?        
1 1 1 23 13 22 o 60.76726 6.274499  38.19304       7.625682  38.19304       7.625682  ?              ?         60.76726 6.274499  ?        ?         ?              ?        
1 1 1 23 13 23 o 52.66147 6.565344  28.88712       6.914814  28.88712       6.914814  ?              ?         52.66147 6.565344  ?        ?         ?              ?        
1 1 1 23 13 24 o 15.07339 7.204296  -7.367185      6.074697  -7.367185      6.074697  ?              ?         15.07339 7.204296  ?        ?         ?              ?        
1 1 1 23 13 25 o 84.11184 10.77562  80.52203       18.12715  80.52203       18.12715  ?              ?         84.11184 10.77562  ?        ?         ?              ?        
1 1 1 23 13 26 o 27.53605 13.12955  -12.82795      19.87201  -12.82795      19.87201  ?              ?         27.53605 13.12955  ?        ?         ?              ?        
1 1 1 23 14 0  o 26.33692 14.79268  9.887537       11.63240  9.887537       11.63240  9.887537       11.63240  26.33692 14.79268  26.33692 14.79268  0.000000       0.000000 
1 1 1 23 14 1  o 73.77374 3.844254  55.04386       3.990559  48.72682       7.981117  61.36089       7.981117  69.49239 5.742440  78.05510 5.112489  -8.562714      7.688509 
1 1 1 23 14 2  o 103.6095 2.501423  107.9874       3.651280  97.16283       7.302560  118.8120       7.302560  98.38580 3.711186  108.8333 3.354930  -10.44749      5.002845 
1 1 1 23 14 3  o 28.80996 6.897418  6.737096       3.699748  13.15107       7.399497  0.3231221      7.399497  35.29963 10.01607  22.32030 9.485555  12.97932       13.79484 
1 1 1 23 14 4  o 143.1273 2.212185  205.4895       4.475242  197.5892       8.950483  213.3899       8.950483  140.3674 3.188235  145.8872 3.067605  -5.519791      4.424369 
1 1 1 23 14 5  o 183.5428 2.085182  337.7273       5.412295  334.5284       10.82459  340.9261       10.82459  182.6713 2.962860  184.4142 2.934859  -1.742874      4.170364 
1 1 1 23 14 6  f 104.5694 2.848136  110.3462       4.184432  95.90264       8.368864  124.7898       8.368864  97.66314 4.284556  111.4756 3.753676  -13.81242      5.696271 
1 1 1 23 14 7  o 56.41091 5.689896  33.28158       4.329836  25.78515       8.659673  40.77802       8.659673  49.41737 9.103053  63.40445 6.828916  -13.98708      11.37979 
1 1 1 23 14 8  o 114.5323 2.596160  132.1570       4.184432  117.1318       8.368864  147.1821       8.368864  107.9729 3.875445  121.0917 3.455591  -13.11873      5.192319 
1 1 1 23 14 9  o 72.54506 4.187703  54.39762       4.152120  38.54847       8.304239  70.24675       8.304239  61.62141 6.738112  83.46871 4.974463  -21.84730      8.375406 
1 1 1 23 14 10 o 113.5475 2.809077  129.7497       4.507554  135.4205       9.015107  124.0789       9.015107  116.0446 3.884330  111.0503 4.059018  4.994209       5.618154 
1 1 1 23 14 11 o 84.09915 3.722970  71.83006       4.394461  81.87915       8.788922  61.78095       8.788922  90.07371 4.878739  78.12460 5.624939  11.94911       7.445941 
1 1 1 23 14 12 o 58.37972 6.676960  38.17688       4.992237  18.70877       9.984474  57.64499       9.984474  41.49708 11.59004  75.26237 6.633112  -33.76529      13.35392 
1 1 1 23 14 13 o 93.78006 3.380241  88.93938       4.475242  94.93327       8.950483  82.94546       8.950483  96.97579 4.614803  90.58434 4.940415  6.391457       6.760481 
1 1 1 23 14 14 o 65.69308 5.703996  44.52623       5.299203  44.33236       10.59841  44.72010       10.59841  65.54552 8.084767  65.84064 8.048529  -0.2951279     11.40799 
1 1 1 23 14 15 o 120.6784 3.025179  147.4891       5.137642  130.8322       10.27528  164.1460       10.27528  113.7770 4.515537  127.5798 4.027004  -13.80276      6.050359 
1 1 1 23 14 16 o 18.36495 6.207857  -12.02014      4.604490  -14.18506      9.208981  -9.855226      9.208981  17.57514 8.504872  19.15477 9.045280  -1.579636      12.41571 
1 1 1 23 14 17 o 75.45117 4.791634  58.63052       5.105330  62.20101       10.21066  55.06001       10.21066  77.81727 6.560665  73.08508 6.985462  4.732193       9.583267 
1 1 1 23 14 18 o 72.86099 4.711420  54.67226       4.846832  58.16198       9.693664  51.18254       9.693664  75.25577 6.440480  70.46621 6.878236  4.789558       9.422840 
1 1 1 23 14 19 o 88.34840 4.133840  80.05350       5.153798  74.12422       10.30760  85.98280       10.30760  84.99277 6.063807  91.70404 5.620034  -6.711266      8.267680 
1 1 1 23 14 20 o 70.33372 4.977813  51.99035       4.862988  41.16576       9.725976  62.81494       9.725976  62.63856 7.763570  78.02888 6.232293  -15.39033      9.955626 
1 1 1 23 14 21 o 81.99628 5.479169  70.74760       6.349350  73.60722       12.69870  67.88797       12.69870  83.74004 7.582215  80.25253 7.911713  3.487503       10.95834 
1 1 1 23 14 22 o 45.71261 7.386642  21.97231       6.753253  21.97231       6.753253  ?              ?         45.71261 7.386642  ?        ?         ?              ?        
1 1 1 23 14 23 o 73.41536 3.609056  54.60764       5.299203  54.60764       5.299203  ?              ?         73.41536 3.609056  ?        ?         ?              ?        
1 1 1 23 14 24 o 61.33995 14.94522  48.82376       18.19178  48.82376       18.19178  ?              ?         61.33995 14.94522  ?        ?         ?              ?        
1 1 1 23 14 25 o 40.83260 15.38187  21.45531       17.09316  21.45531       17.09316  ?              ?         40.83260 15.38187  ?        ?         ?              ?        
1 1 1 23 15 0  o 34.53151 15.04373  17.51322       10.69534  17.51322       10.69534  17.51322       10.69534  34.53151 15.04373  34.53151 15.04373  0.000000       0.000000 
1 1 1 23 15 1  o 57.45871 4.547115  33.49161       3.683592  36.48049       7.367185  30.50273       7.367185  60.05960 6.133228  54.85781 6.714800  5.201786       9.094231 
1 1 1 23 15 2  o 24.74300 7.095907  1.615611       4.071339  -3.360470      8.142678  6.591691       8.142678  20.95427 9.388634  28.53172 10.64242  -7.577448      14.19181 
1 1 1 23 15 3  o 177.6394 1.884392  316.2558       4.733739  319.8586       9.467479  312.6530       9.467479  178.6535 2.649676  176.6254 2.680102  2.028152       3.768784 
1 1 1 23 15 4  o 138.3517 2.296289  192.0799       4.491398  197.7831       8.982796  186.3768       8.982796  140.4128 3.198709  136.2906 3.295456  4.122177       4.592578 
1 1 1 23 15 5  o 102.1554 2.934503  105.2894       4.216744  92.80067       8.433488  117.7780       8.433488  96.04284 4.390482  108.2680 3.894728  -12.22517      5.869007 
1 1 1 23 15 6  o 129.0587 2.325123  167.4257       4.232900  181.1746       8.465800  153.6769       8.465800  134.3853 3.149825  123.7321 3.421021  10.65318       4.650246 
1 1 1 23 15 7  o 79.79988 4.075229  64.51134       4.588334  59.48679       9.176668  69.53588       9.176668  76.65166 5.985955  82.94810 5.531573  -6.296432      8.150457 
1 1 1 23 15 8  f 122.4849 2.547347  150.8011       4.410617  145.7281       8.821234  155.8741       8.821234  120.4140 3.662877  124.5558 3.541078  -4.141754      5.094694 
1 1 1 23 15 9  o 34.81186 8.022577  12.32711       4.588334  9.758288       9.176668  14.89593       9.176668  32.19921 11.38251  37.42451 11.30864  -5.225296      16.04515 
1 1 1 23 15 10 o 27.03251 7.471637  3.812841       4.362149  -1.421737      8.724298  9.047421       8.724298  22.86646 10.01413  31.19855 11.09138  -8.332100      14.94327 
1 1 1 23 15 11 o 54.09256 6.556745  31.01972       4.846832  25.59127       9.693664  36.44818       9.693664  48.65130 10.28021  59.53381 8.141310  -10.88251      13.11349 
1 1 1 23 15 12 o 138.2043 2.579729  192.2254       5.040706  187.0554       10.08141  197.3953       10.08141  136.3339 3.697323  140.0747 3.598583  -3.740799      5.159458 
1 1 1 23 15 13 o 70.30535 5.154191  51.94189       4.927613  35.99580       9.855226  67.88797       9.855226  58.96477 8.356876  81.64594 6.035344  -22.68117      10.30838 
1 1 1 23 15 14 o 35.27481 7.623040  10.58225       5.089174  24.29879       10.17835  -3.134285      10.17835  46.94645 11.01777  23.60317 10.53811  23.34328       15.24608 
1 1 1 23 15 15 o 34.73452 12.46943  11.82627       11.05078  11.82627       11.05078  ?              ?         34.73452 12.46943  ?        ?         ?              ?        
1 1 1 23 15 16 o 55.84520 6.246006  33.24927       4.782208  28.88712       9.564416  37.61142       9.564416  51.54953 9.634375  60.14087 7.951677  -8.591347      12.49201 
1 1 1 23 15 17 o 42.71747 10.49906  20.29207       8.918171  20.29207       8.918171  ?              ?         42.71747 10.49906  ?        ?         ?              ?        
1 1 1 23 15 18 o 49.69121 10.04027  27.23919       9.629039  27.23919       9.629039  ?              ?         49.69121 10.04027  ?        ?         ?              ?        
1 1 1 23 15 19 o 41.91895 10.58930  19.87201       8.885859  19.87201       8.885859  ?              ?         41.91895 10.58930  ?        ?         ?              ?        
1 1 1 23 15 20 o 50.70042 9.559084  28.43475       9.338230  28.43475       9.338230  ?              ?         50.70042 9.559084  ?        ?         ?              ?        
1 1 1 23 15 21 f 58.48976 8.314256  36.41587       9.725976  36.41587       9.725976  ?              ?         58.48976 8.314256  ?        ?         ?              ?        
1 1 1 23 15 22 o 66.23066 4.049354  44.59085       5.363828  44.59085       5.363828  ?              ?         66.23066 4.049354  ?        ?         ?              ?        
1 1 1 23 15 23 o 38.02740 15.20863  15.54217       17.48091  15.54217       17.48091  ?              ?         38.02740 15.20863  ?        ?         ?              ?        
1 1 1 23 15 24 o 115.0033 8.794293  144.9526       20.22745  144.9526       20.22745  ?              ?         115.0033 8.794293  ?        ?         ?              ?        
1 1 1 23 16 0  o 17.49466 11.97774  -6.107008      12.60176  -6.107008      12.60176  -6.107008      12.60176  17.49466 11.97774  17.49466 11.97774  0.000000       0.000000 
1 1 1 23 16 1  o 38.87646 7.094834  16.20457       3.925934  16.18842       7.851868  16.22073       7.851868  38.85743 10.03595  38.89549 10.03127  -0.3805923E-01 14.18967 
1 1 1 23 16 2  o 211.7864 1.515763  449.2367       4.539866  450.5292       9.079732  447.9442       9.079732  212.0916 2.140522  211.4813 2.146699  0.6102753      3.031526 
1 1 1 23 16 3  o 82.57181 3.400369  68.87349       3.958246  62.62107       7.916492  75.12590       7.916492  78.78577 5.024063  86.35786 4.583539  -7.572090      6.800738 
1 1 1 23 16 4  o 76.03847 4.076544  58.56589       4.378305  55.25388       8.756610  61.87789       8.756610  73.86062 5.927794  78.21632 5.597688  -4.355698      8.153089 
1 1 1 23 16 5  o 30.38250 6.697585  5.654637       4.152120  18.83802       8.304239  -7.528745      8.304239  41.80209 10.04318  18.96291 8.863695  22.83917       13.39517 
1 1 1 23 16 6  o 203.7976 1.863095  416.7468       5.363828  394.3383       10.72766  439.1553       10.72766  198.2998 2.704908  209.2953 2.562804  -10.99547      3.726190 
1 1 1 23 16 7  o 137.4039 2.187984  189.5758       4.249056  197.2014       8.498112  181.9501       8.498112  140.1788 3.031168  134.6290 3.156122  5.549835       4.375968 
1 1 1 23 16 8  o 135.5554 2.707185  185.2944       5.169954  166.7310       10.33991  203.8578       10.33991  128.7082 4.016803  142.4025 3.630522  -13.69432      5.414369 
1 1 1 23 16 9  o 185.4438 2.096888  345.4499       5.493076  364.2556       10.98615  326.6442       10.98615  190.5143 2.883288  180.3734 3.045392  10.14091       4.193776 
1 1 1 23 16 10 o 47.15295 6.726862  24.13722       4.394461  15.44524       8.788922  32.82921       8.788922  37.79389 10.97880  56.51202 7.776154  -18.71812      13.45372 
1 1 1 23 16 11 o 82.62786 4.619175  69.72976       5.396140  67.85564       10.79228  71.60387       10.79228  81.49380 6.621535  83.76192 6.442235  -2.268127      9.238351 
1 1 1 23 16 12 o 30.96286 7.223896  2.100294       5.089174  21.32606       10.17835  -17.12547      10.17835  43.88566 11.46954  18.04007 8.785695  25.84559       14.44779 
1 1 1 23 16 13 o 36.58720 7.341810  13.68422       4.507554  3.651280       9.015107  23.71717       9.015107  26.52030 10.79378  46.65410 9.955053  -20.13380      14.68362 
1 1 1 23 16 14 o 50.63711 6.594008  27.70772       4.572178  21.87537       9.144357  33.54008       9.144357  44.48233 10.44553  56.79189 8.050759  -12.30956      13.18802 
1 1 1 23 16 15 o 79.21973 4.211102  64.55981       4.669115  54.12296       9.338230  74.99666       9.338230  72.63245 6.428414  85.80701 5.441415  -13.17456      8.422203 
1 1 1 23 16 16 o 65.94506 4.970798  45.67331       4.507554  33.79858       9.015107  57.54805       9.015107  56.94155 7.916107  74.94857 6.014196  -18.00702      9.941595 
1 1 1 23 16 17 o 119.8582 2.800106  145.5342       4.733739  133.4494       9.467479  157.6190       9.467479  114.8169 4.122859  124.8994 3.790040  -10.08255      5.600212 
1 1 1 23 16 18 o 89.78286 4.275402  83.04239       5.428452  82.42847       10.85690  83.65632       10.85690  89.44096 6.069313  90.12476 6.023263  -0.6837921     8.550804 
1 1 1 23 16 19 o 104.4635 3.186833  111.1379       4.701427  117.8103       9.402855  104.4654       9.402855  107.6572 4.367036  101.2698 4.642478  6.387367       6.373665 
1 1 1 23 16 20 o 88.91622 4.464479  82.20226       5.590013  90.63576       11.18003  73.76878       11.18003  93.65860 5.968499  84.17384 6.641034  9.484756       8.928959 
1 1 1 23 16 21 o 68.03423 6.364203  48.17751       8.659673  48.17751       8.659673  ?              ?         68.03423 6.364203  ?        ?         ?              ?        
1 1 1 23 16 22 o 81.33498 12.45452  77.58163       20.25976  77.58163       20.25976  ?              ?         81.33498 12.45452  ?        ?         ?              ?        
1 1 1 23 16 23 o 33.40931 14.36427  7.464121       17.31935  7.464121       17.31935  ?              ?         33.40931 14.36427  ?        ?         ?              ?        
1 1 1 23 17 0  o 38.22132 15.20400  20.80906       11.18003  20.80906       11.18003  20.80906       11.18003  38.22132 15.20400  38.22132 15.20400  0.000000       0.000000 
1 1 1 23 17 1  o 129.6205 2.570877  169.1383       4.701427  182.5640       9.402855  155.7126       9.402855  134.7993 3.487723  124.4416 3.778018  10.35773       5.141754 
1 1 1 23 17 2  o 70.54137 4.345589  51.00483       4.265213  40.64877       8.530425  61.36089       8.530425  63.20095 6.748652  77.88179 5.476521  -14.68084      8.691178 
1 1 1 23 17 3  o 121.0119 2.685187  147.4083       4.588334  138.0701       9.176668  156.7466       9.176668  117.1535 3.916516  124.8703 3.674481  -7.716789      5.370374 
1 1 1 23 17 4  o 92.53205 3.536964  86.56443       4.620646  92.31600       9.241293  80.81284       9.241293  95.63993 4.831295  89.42417 5.167112  6.215759       7.073927 
1 1 1 23 17 5  o 117.5149 2.541870  138.9910       4.216744  148.5715       8.433488  129.4104       8.433488  121.5912 3.467968  113.4386 3.717205  8.152641       5.083740 
1 1 1 23 17 6  f 172.1512 1.892712  297.4178       4.604490  284.1213       9.208981  310.7142       9.208981  168.2893 2.736057  176.0130 2.615994  -7.723709      3.785424 
1 1 1 23 17 7  o 22.78768 6.805426  -3.828997      4.313681  6.688628       8.627361  -14.34662      8.627361  28.81600 10.90713  16.75935 8.141850  12.05665       13.61085 
1 1 1 23 17 8  o 151.8361 2.335270  231.9209       5.008393  245.0558       10.01679  218.7860       10.01679  156.1615 3.207189  147.5108 3.395273  8.650726       4.670539 
1 1 1 23 17 9  o 73.75113 4.499926  55.67395       4.669115  62.07177       9.338230  49.27613       9.338230  78.08857 5.979255  69.41370 6.726504  8.674873       8.999852 
1 1 1 23 17 10 o 112.6623 2.800481  128.0210       4.459085  122.7541       8.918171  133.2879       8.918171  110.3249 4.041778  114.9998 3.877473  -4.674927      5.600962 
1 1 1 23 17 11 o 115.7122 3.346965  135.5013       5.476921  136.4868       10.95384  134.5157       10.95384  116.1380 4.715871  115.2863 4.750711  0.8516998      6.693930 
1 1 1 23 17 12 o 45.82670 7.795138  23.41020       5.040706  28.30550       10.08141  18.51490       10.08141  50.85562 10.27143  40.79778 11.72836  10.05784       15.59028 
1 1 1 23 17 13 o 19.35410 9.275258  -12.98951      10.24297  -12.98951      10.24297  ?              ?         19.35410 9.275258  ?        ?         ?              ?        
1 1 1 23 17 14 o 82.24797 4.840512  69.85901       5.606169  62.62107       11.21234  77.09695       11.21234  77.84791 7.201438  86.64804 6.470047  -8.800133      9.681025 
1 1 1 23 17 15 o 150.8681 2.706811  230.1276       5.767730  216.7180       11.53546  243.5372       11.53546  146.4239 3.939062  155.3122 3.713636  -8.888275      5.413622 
1 1 1 23 17 16 f 99.22484 3.617991  100.4425       5.073017  95.96727       10.14603  104.9178       10.14603  96.96973 5.231547  101.4799 4.999035  -4.510208      7.235982 
1 1 1 23 17 17 o 129.8834 2.793409  171.1093       5.121486  159.2346       10.24297  182.9841       10.24297  125.3121 4.086986  134.4547 3.809079  -9.142624      5.586818 
1 1 1 23 17 18 o 29.25870 11.23969  7.464121       9.273605  7.464121       9.273605  ?              ?         29.25870 11.23969  ?        ?         ?              ?        
1 1 1 23 17 19 o 25.22693 10.55124  2.843475       8.918171  2.843475       8.918171  ?              ?         25.22693 10.55124  ?        ?         ?              ?        
1 1 1 23 17 20 o 36.56004 10.32776  15.28368       7.884180  15.28368       7.884180  ?              ?         36.56004 10.32776  ?        ?         ?              ?        
1 1 1 23 17 21 o 13.39956 6.182966  -2.778851      3.877466  -2.778851      3.877466  ?              ?         13.39956 6.182966  ?        ?         ?              ?        
1 1 1 23 17 22 o 38.24060 15.46280  16.15611       18.35334  16.15611       18.35334  ?              ?         38.24060 15.46280  ?        ?         ?              ?        
1 1 1 23 18 0  o 79.46160 7.909471  65.85229       12.34327  65.85229       12.34327  65.85229       12.34327  79.46160 7.909471  79.46160 7.909471  0.000000       0.000000 
1 1 1 23 18 1  o 31.93610 7.172363  9.047421       4.168275  17.80403       8.336551  0.2908099      8.336551  40.47723 10.27577  23.39497 10.00898  17.08226       14.34473 
1 1 1 23 18 2  o 106.6230 2.841083  114.5630       4.281368  119.1674       8.562737  109.9585       8.562737  108.7822 3.935724  104.4637 4.098425  4.318489       5.682167 
1 1 1 23 18 3  o 72.92045 4.258274  56.46559       4.087495  79.61730       8.174990  33.31390       8.174990  88.79507 4.603291  57.04582 7.165284  31.74926       8.516548 
1 1 1 23 18 4  o 119.6458 2.816737  144.2256       4.766051  144.3387       9.532103  144.1125       9.532103  119.6931 3.981894  119.5986 3.985041  0.9452057E-01  5.633475 
1 1 1 23 18 5  o 174.9107 2.327195  308.2908       5.735418  277.9820       11.47084  338.5997       11.47084  166.2466 3.449946  183.5748 3.124295  -17.32819      4.654390 
1 1 1 23 18 6  o 39.64213 7.675408  16.99623       4.685271  24.39572       9.370542  9.596727       9.370542  47.33511 10.18978  31.94915 11.48111  15.38596       15.35082 
1 1 1 23 18 7  o 120.0248 3.045442  147.1983       5.073017  179.4297       10.14603  114.9669       10.14603  133.4518 3.801386  106.5978 4.759027  26.85398       6.090884 
1 1 1 23 18 8  o 62.24336 6.226118  40.34180       5.476921  38.71003       10.95384  41.97356       10.95384  60.93257 8.988495  63.55416 8.617722  -2.621590      12.45224 
1 1 1 23 18 9  o 25.81839 7.386443  -5.509233      5.250735  12.11708       10.50147  -23.13554      10.50147  34.77644 12.18805  16.86035 8.348024  17.91609       14.77289 
1 1 1 23 18 10 o 79.86277 4.467113  66.49854       4.895300  48.43601       9.790600  84.56107       9.790600  68.55429 7.140764  91.17125 5.369347  -22.61696      8.934226 
1 1 1 23 18 11 o 61.38523 6.027627  39.46937       5.218422  36.25430       10.43684  42.68444       10.43684  58.76647 8.879932  64.00400 8.153276  -5.237530      12.05525 
1 1 1 23 18 12 o 38.10122 12.38506  15.83298       10.79228  15.83298       10.79228  ?              ?         38.10122 12.38506  ?        ?         ?              ?        
1 1 1 23 18 13 o 52.59309 9.502419  30.11498       9.629039  30.11498       9.629039  ?              ?         52.59309 9.502419  ?        ?         ?              ?        
1 1 1 23 18 14 o 52.73472 9.541166  30.37348       9.693664  30.37348       9.693664  ?              ?         52.73472 9.541166  ?        ?         ?              ?        
1 1 1 23 18 15 o 41.04276 11.40596  19.22577       9.693664  19.22577       9.693664  ?              ?         41.04276 11.40596  ?        ?         ?              ?        
1 1 1 23 18 16 o 23.52103 10.09580  0.8401176      8.530425  0.8401176      8.530425  ?              ?         23.52103 10.09580  ?        ?         ?              ?        
1 1 1 23 18 17 o 43.01147 11.94173  21.55225       10.63072  21.55225       10.63072  ?              ?         43.01147 11.94173  ?        ?         ?              ?        
1 1 1 23 18 18 o 71.58361 4.548483  53.29899       4.604490  53.76752       9.208981  52.83047       9.208981  71.91087 6.403052  71.25636 6.461867  0.6545105      9.096966 
1 1 1 23 18 19 o 55.32592 8.088870  32.63534       8.950483  32.63534       8.950483  ?              ?         55.32592 8.088870  ?        ?         ?              ?        
1 1 1 23 18 20 o 36.32964 10.81363  15.38061       8.433488  15.38061       8.433488  ?              ?         36.32964 10.81363  ?        ?         ?              ?        
1 1 1 23 18 21 o 29.29172 12.92082  2.035670       14.76668  2.035670       14.76668  ?              ?         29.29172 12.92082  ?        ?         ?              ?        
1 1 1 23 19 0  o 75.20186 9.391167  60.39152       13.76500  60.39152       13.76500  60.39152       13.76500  75.20186 9.391167  75.20186 9.391167  0.000000       0.000000 
1 1 1 23 19 1  o 32.90073 7.251264  10.38838       4.168275  18.28871       8.336551  2.488041       8.336551  40.88947 10.21329  24.91198 10.29621  15.97749       14.50253 
1 1 1 23 19 2  o 86.85371 3.775390  76.56380       4.636803  77.84012       9.273605  75.28745       9.273605  87.58848 5.293850  86.11896 5.384184  1.469521       7.550781 
1 1 1 23 19 3  o 37.92183 8.296619  15.47755       4.959925  18.48259       9.919850  12.47251       9.919850  40.94148 11.59074  34.90218 11.87394  6.039295       16.59324 
1 1 1 23 19 4  o 23.12659 6.919086  -7.851868      4.766051  8.304239       9.532103  -24.00798      9.532103  30.85055 11.51321  15.40262 7.677302  15.44793       13.83817 
1 1 1 23 19 5  o 146.8266 2.507831  217.1704       5.202266  206.1519       10.40453  228.1889       10.40453  143.0744 3.636057  150.5788 3.454846  -7.504410      5.015663 
1 1 1 23 19 6  o 38.61044 8.086678  15.99454       4.976081  9.273605       9.952163  22.71549       9.952163  31.93315 11.79449  45.28774 11.06650  -13.35459      16.17336 
1 1 1 23 19 7  o 25.02884 7.669774  -0.2100294     5.024549  -1.647923      10.04910  1.227864       10.04910  24.17352 10.66157  25.88417 11.02872  -1.710651      15.33955 
1 1 1 23 19 8  o 28.56055 11.66492  4.523710       10.56609  4.523710       10.56609  ?              ?         28.56055 11.66492  ?        ?         ?              ?        
1 1 1 23 19 9  f 83.94843 4.436486  72.21780       5.266891  71.60387       10.53378  72.83173       10.53378  83.58276 6.301407  84.31409 6.246751  -0.7313232     8.872972 
1 1 1 23 19 10 o 73.37416 4.769761  55.44776       4.943769  52.47504       9.887537  58.42048       9.887537  71.34843 6.929051  75.39989 6.556733  -4.051460      9.539522 
1 1 1 23 19 11 o 28.04567 11.54705  4.103651       10.43684  4.103651       10.43684  ?              ?         28.04567 11.54705  ?        ?         ?              ?        
1 1 1 23 19 12 o 60.85019 8.496202  38.93621       10.33991  38.93621       10.33991  ?              ?         60.85019 8.496202  ?        ?         ?              ?        
1 1 1 23 19 13 o 26.10995 10.69914  3.715904       8.918171  3.715904       8.918171  ?              ?         26.10995 10.69914  ?        ?         ?              ?        
1 1 1 23 19 14 o 84.37001 4.333689  73.44566       5.169954  71.92699       10.33991  74.96433       10.33991  83.47000 6.193787  85.27002 6.063039  -1.800018      8.667378 
1 1 1 23 19 15 o 74.73607 5.000480  59.50294       5.089174  77.19388       10.17835  41.81200       10.17835  86.57168 5.878566  62.90046 8.090837  23.67122       10.00096 
1 1 1 23 19 16 o 88.33887 3.814977  80.13429       4.766051  80.16660       9.532103  80.10197       9.532103  88.35716 5.394075  88.32058 5.396309  0.3658295E-01  7.629954 
1 1 1 23 19 17 o 110.7326 3.159878  125.8884       4.895300  105.1116       9.790600  146.6651       9.790600  101.3511 4.830040  120.1141 4.075541  -18.76299      6.319756 
1 1 1 23 19 18 o 64.09983 8.090677  43.84768       10.37222  43.84768       10.37222  ?              ?         64.09983 8.090677  ?        ?         ?              ?        
1 1 1 23 19 19 o 67.34155 4.444840  47.46665       4.232900  47.01427       8.465800  47.91902       8.465800  67.00567 6.317227  67.67743 6.254523  -0.6717606     8.889680 
1 1 1 23 19 20 o 72.41524 5.176006  54.21989       7.496434  54.21989       7.496434  ?              ?         72.41524 5.176006  ?        ?         ?              ?        
1 1 1 23 20 0  o 39.36280 16.18216  22.90936       12.53714  22.90936       12.53714  22.90936       12.53714  39.36280 16.18216  39.36280 16.18216  0.000000       0.000000 
1 1 1 23 20 1  o 30.85077 7.426307  6.543223       4.652959  -4.879144      9.305918  17.96559       9.305918  21.48095 9.783792  40.22058 11.17486  -18.73964      14.85261 
1 1 1 23 20 2  o 49.16098 6.806537  26.36677       4.604490  19.19345       9.208981  33.54008       9.208981  41.54550 10.93371  56.77647 8.109858  -15.23096      13.61307 
1 1 1 23 20 3  f 89.53128 4.077413  81.91146       5.153798  76.48301       10.30760  87.33991       10.30760  86.49969 5.958169  92.56287 5.567889  -6.063187      8.154825 
1 1 1 23 20 4  o 48.41351 10.34715  25.84977       9.725976  25.84977       9.725976  ?              ?         48.41351 10.34715  ?        ?         ?              ?        
1 1 1 23 20 5  f 53.70236 6.816733  31.64981       4.943769  41.35963       9.887537  21.93999       9.887537  63.10331 7.834406  44.30141 11.15767  18.80190       13.63347 
1 1 1 23 20 6  o 42.28669 11.52957  20.03357       10.01679  20.03357       10.01679  ?              ?         42.28669 11.52957  ?        ?         ?              ?        
1 1 1 23 20 7  f 95.02634 3.945215  92.13828       5.299203  95.45028       10.59841  88.82628       10.59841  96.76901 5.476136  93.28366 5.680741  3.485352       7.890430 
1 1 1 23 20 8  o 45.38121 11.65347  23.29711       10.63072  23.29711       10.63072  ?              ?         45.38121 11.65347  ?        ?         ?              ?        
1 1 1 23 20 9  o 94.80434 4.003913  91.94441       5.363828  96.12883       10.72766  87.75998       10.72766  97.01122 5.529080  92.59746 5.792630  4.413757       8.007826 
1 1 1 23 20 10 o 49.09663 10.44748  26.85145       9.952163  26.85145       9.952163  ?              ?         49.09663 10.44748  ?        ?         ?              ?        
1 1 1 23 20 11 o 34.20233 11.94610  12.34327       10.08141  12.34327       10.08141  ?              ?         34.20233 11.94610  ?        ?         ?              ?        
1 1 1 23 20 12 o 63.63552 8.632092  43.03987       10.98615  43.03987       10.98615  ?              ?         63.63552 8.632092  ?        ?         ?              ?        
1 1 1 23 20 13 o 70.98119 4.990814  52.74968       4.976081  45.98028       9.952163  59.51910       9.952163  66.21275 7.515292  75.74964 6.569115  -9.536896      9.981627 
1 1 1 23 20 14 o 95.46059 3.453398  93.20457       4.652959  99.81243       9.305918  86.59673       9.305918  98.92162 4.703682  91.99955 5.057589  6.922073       6.906796 
1 1 1 23 20 15 o 25.49202 10.99571  1.292489       10.21066  1.292489       10.21066  ?              ?         25.49202 10.99571  ?        ?         ?              ?        
1 1 1 23 20 16 o 74.76806 4.998035  59.51910       5.153798  73.96265       10.30760  45.07554       10.30760  84.42697 6.104445  65.10915 7.915628  19.31783       9.996070 
1 1 1 23 20 17 o 16.66179 8.070751  -12.31095      8.368864  -12.31095      8.368864  ?              ?         16.66179 8.070751  ?        ?         ?              ?        
1 1 1 23 20 18 o 80.04936 4.267857  66.87012       4.830676  68.24340       9.661352  65.49686       9.661352  80.90712 5.970644  79.19160 6.099986  1.715523       8.535713 
1 1 1 23 20 19 o 47.72390 9.232927  25.94671       8.498112  25.94671       8.498112  ?              ?         47.72390 9.232927  ?        ?         ?              ?        
1 1 1 23 20 20 o 87.23116 3.796811  77.64625       6.624004  77.64625       6.624004  ?              ?         87.23116 3.796811  ?        ?         ?              ?        
1 1 1 23 20 21 o 27.04218 12.52766  -3.522031      16.12379  -3.522031      16.12379  ?              ?         27.04218 12.52766  ?        ?         ?              ?        
1 1 1 23 21 0  o 31.99670 16.99490  16.57616       14.50818  16.57616       14.50818  16.57616       14.50818  31.99670 16.99490  31.99670 16.99490  0.000000       0.000000 
1 1 1 23 21 1  o 35.20845 12.02764  13.02182       10.17835  13.02182       10.17835  ?              ?         35.20845 12.02764  ?        ?         ?              ?        
1 1 1 23 21 2  o 122.6627 2.824898  152.1582       4.895300  160.0747       9.790600  144.2417       9.790600  125.8896 3.888566  119.4357 4.098690  6.453865       5.649797 
1 1 1 23 21 3  o 18.98862 8.961719  -9.338230      9.015107  -9.338230      9.015107  ?              ?         18.98862 8.961719  ?        ?         ?              ?        
1 1 1 23 21 4  o 35.25893 11.10270  13.57113       8.724298  13.57113       8.724298  ?              ?         35.25893 11.10270  ?        ?         ?              ?        
1 1 1 23 21 5  o 35.25212 11.52057  13.44188       9.338230  13.44188       9.338230  ?              ?         35.25212 11.52057  ?        ?         ?              ?        
1 1 1 23 21 6  o 60.78541 8.691308  38.93621       10.56609  38.93621       10.56609  ?              ?         60.78541 8.691308  ?        ?         ?              ?        
1 1 1 23 21 7  o 47.90759 10.78235  25.75283       10.08141  25.75283       10.08141  ?              ?         47.90759 10.78235  ?        ?         ?              ?        
1 1 1 23 21 8  o 46.84958 11.31799  25.00965       10.50147  25.00965       10.50147  ?              ?         46.84958 11.31799  ?        ?         ?              ?        
1 1 1 23 21 9  o 39.82924 11.99774  18.19178       10.33991  18.19178       10.33991  ?              ?         39.82924 11.99774  ?        ?         ?              ?        
1 1 1 23 21 10 o 106.8537 4.231113  117.7942       6.381662  125.9207       12.76332  109.6677       12.76332  110.6563 5.767103  103.0510 6.192721  7.605278       8.462226 
1 1 1 23 21 11 o 23.98755 10.92491  -4.782208      11.60008  -4.782208      11.60008  ?              ?         23.98755 10.92491  ?        ?         ?              ?        
1 1 1 23 21 12 o 61.01436 7.493610  39.13009       9.144357  39.13009       9.144357  ?              ?         61.01436 7.493610  ?        ?         ?              ?        
1 1 1 23 21 13 o 47.83410 10.07700  25.88208       9.338230  25.88208       9.338230  ?              ?         47.83410 10.07700  ?        ?         ?              ?        
1 1 1 23 21 14 o 39.58592 11.25828  18.25640       9.338230  18.25640       9.338230  ?              ?         39.58592 11.25828  ?        ?         ?              ?        
1 1 1 23 21 15 o 88.10583 4.002571  80.34432       4.976081  74.35041       9.952163  86.33824       9.952163  84.70428 5.874651  91.50738 5.437901  -6.803093      8.005142 
1 1 1 23 21 16 o 30.88515 12.04127  9.112044       10.72766  9.112044       10.72766  ?              ?         30.88515 12.04127  ?        ?         ?              ?        
1 1 1 23 21 17 o 41.19071 11.49309  20.45363       9.822913  20.45363       9.822913  ?              ?         41.19071 11.49309  ?        ?         ?              ?        
1 1 1 23 21 18 o 99.29846 3.420883  101.7673       4.798364  96.29040       9.596727  107.2442       9.596727  96.54066 4.970304  102.0563 4.701684  -5.515617      6.841765 
1 1 1 23 21 19 o 54.72847 7.586763  32.66764       8.304239  32.66764       8.304239  ?              ?         54.72847 7.586763  ?        ?         ?              ?        
1 1 1 23 22 0  o 21.99673 14.33321  1.583298       14.79899  1.583298       14.79899  1.583298       14.79899  21.99673 14.33321  21.99673 14.33321  0.000000       0.000000 
1 1 1 23 22 1  o 52.50652 10.61761  30.79354       10.75997  30.79354       10.75997  ?              ?         52.50652 10.61761  ?        ?         ?              ?        
1 1 1 23 22 2  f 124.9998 3.209335  158.7984       5.670794  164.2107       11.34159  153.3861       11.34159  127.1647 4.459409  122.8348 4.616600  4.329849       6.418670 
1 1 1 23 22 3  o 114.3576 3.350361  133.4494       5.396140  119.7491       10.79228  147.1498       10.79228  108.3674 4.979486  120.3477 4.483791  -11.98029      6.700721 
1 1 1 23 22 4  o 36.84105 12.36651  15.02518       10.75997  15.02518       10.75997  ?              ?         36.84105 12.36651  ?        ?         ?              ?        
1 1 1 23 22 5  o 57.04102 8.242187  34.38020       9.402855  34.38020       9.402855  ?              ?         57.04102 8.242187  ?        ?         ?              ?        
1 1 1 23 22 6  o 47.94358 11.48915  26.43139       10.88922  26.43139       10.88922  ?              ?         47.94358 11.48915  ?        ?         ?              ?        
1 1 1 23 22 7  o 36.15287 12.51873  14.31431       11.05078  14.31431       11.05078  ?              ?         36.15287 12.51873  ?        ?         ?              ?        
1 1 1 23 22 8  o 85.53659 4.754770  76.28913       5.719262  85.27193       11.43852  67.30634       11.43852  90.78745 6.299618  80.28574 7.123634  10.50170       9.509540 
1 1 1 23 22 9  o 80.31781 5.077559  67.59715       5.751574  62.07177       11.50315  73.12254       11.50315  76.87810 7.481421  83.75751 6.866935  -6.879417      10.15512 
1 1 1 23 22 10 o 136.0202 3.469834  189.2526       6.672472  194.6811       13.34494  183.8242       13.34494  138.0156 4.834577  134.0247 4.978539  3.990921       6.939668 
1 1 1 23 22 11 o 78.78268 4.297272  64.38209       4.782208  60.90853       9.564416  67.85564       9.564416  76.57816 6.244872  80.98721 5.904893  -4.409042      8.594544 
1 1 1 23 22 12 o 59.44311 9.295256  38.41922       11.05078  38.41922       11.05078  ?              ?         59.44311 9.295256  ?        ?         ?              ?        
1 1 1 23 22 13 o 21.66463 10.10626  -7.270248      10.72766  -7.270248      10.72766  ?              ?         21.66463 10.10626  ?        ?         ?              ?        
1 1 1 23 22 14 o 75.65701 7.175081  60.71465       10.85690  60.71465       10.85690  ?              ?         75.65701 7.175081  ?        ?         ?              ?        
1 1 1 23 22 15 o 31.72355 11.74833  10.69534       9.887537  10.69534       9.887537  ?              ?         31.72355 11.74833  ?        ?         ?              ?        
1 1 1 23 22 16 o 39.36630 11.61129  18.90265       9.758288  18.90265       9.758288  ?              ?         39.36630 11.61129  ?        ?         ?              ?        
1 1 1 23 22 17 f 54.53183 10.50737  35.09106       11.05078  35.09106       11.05078  ?              ?         54.53183 10.50737  ?        ?         ?              ?        
1 1 1 23 22 18 o 26.54609 11.07603  5.169954       9.790600  5.169954       9.790600  ?              ?         26.54609 11.07603  ?        ?         ?              ?        
1 1 1 23 23 0  o 26.15322 16.11561  8.562737       16.05917  8.562737       16.05917  8.562737       16.05917  26.15322 16.11561  26.15322 16.11561  0.000000       0.000000 
1 1 1 23 23 1  o 85.49664 4.513455  76.56380       5.347671  93.54385       10.69534  59.58372       10.69534  95.42690 5.603946  75.56638 7.076786  19.86051       9.026910 
1 1 1 23 23 2  o 34.03691 12.34560  11.98783       10.85690  11.98783       10.85690  ?              ?         34.03691 12.34560  ?        ?         ?              ?        
1 1 1 23 23 3  o 50.71083 11.10469  29.37180       10.95384  29.37180       10.95384  ?              ?         50.71083 11.10469  ?        ?         ?              ?        
1 1 1 23 23 4  o 29.54231 11.95605  6.171633       10.98615  6.171633       10.98615  ?              ?         29.54231 11.95605  ?        ?         ?              ?        
1 1 1 23 23 5  f 34.92536 12.17605  13.28032       10.46916  13.28032       10.46916  ?              ?         34.92536 12.17605  ?        ?         ?              ?        
1 1 1 23 23 6  o 95.20703 4.404369  93.93162       5.929292  92.12212       11.85858  95.74109       11.85858  94.25674 6.290576  96.15733 6.166240  -1.900581      8.808738 
1 1 1 23 23 7  o 33.65179 12.60147  11.50315       11.43852  11.50315       11.43852  ?              ?         33.65179 12.60147  ?        ?         ?              ?        
1 1 1 23 23 8  o 22.01787 10.34994  -9.693664      11.79396  -9.693664      11.79396  ?              ?         22.01787 10.34994  ?        ?         ?              ?        
1 1 1 23 23 9  o 93.14923 4.341559  90.07029       5.719262  90.08646       11.43852  90.05414       11.43852  93.15790 6.139321  93.14056 6.140463  0.1733398E-01  8.683119 
1 1 1 23 23 10 f 68.76025 7.988739  50.37474       10.98615  50.37474       10.98615  ?              ?         68.76025 7.988739  ?        ?         ?              ?        
1 1 1 23 23 11 o 49.90132 10.43904  28.69325       10.08141  28.69325       10.08141  ?              ?         49.90132 10.43904  ?        ?         ?              ?        
1 1 1 23 23 12 o 22.02859 10.17468  -5.525389      10.53378  -5.525389      10.53378  ?              ?         22.02859 10.17468  ?        ?         ?              ?        
1 1 1 23 23 13 o 61.82452 8.571362  41.68275       10.59841  41.68275       10.59841  ?              ?         61.82452 8.571362  ?        ?         ?              ?        
1 1 1 23 23 14 o 45.89209 12.26043  26.20521       11.47084  26.20521       11.47084  ?              ?         45.89209 12.26043  ?        ?         ?              ?        
1 1 1 23 23 15 o 64.55464 8.809513  46.17415       11.37390  46.17415       11.37390  ?              ?         64.55464 8.809513  ?        ?         ?              ?        
1 1 1 23 23 16 f 59.63648 8.750387  40.06715       10.43684  40.06715       10.43684  ?              ?         59.63648 8.750387  ?        ?         ?              ?        
1 1 1 23 23 17 o 39.50886 11.99461  19.71045       10.30760  19.71045       10.30760  ?              ?         39.50886 11.99461  ?        ?         ?              ?        
1 1 1 23 24 0  o 21.18770 14.16963  -1.292489      15.96223  -1.292489      15.96223  -1.292489      15.96223  21.18770 14.16963  21.18770 14.16963  0.000000       0.000000 
1 1 1 23 24 1  o 74.16694 7.667769  58.22661       11.37390  58.22661       11.37390  ?              ?         74.16694 7.667769  ?        ?         ?              ?        
1 1 1 23 24 2  o 56.42614 8.704223  34.25095       9.822913  34.25095       9.822913  ?              ?         56.42614 8.704223  ?        ?         ?              ?        
1 1 1 23 24 3  f 52.07926 10.57446  30.95510       10.63072  30.95510       10.63072  ?              ?         52.07926 10.57446  ?        ?         ?              ?        
1 1 1 23 24 4  o 77.54965 7.749966  63.78431       12.02014  63.78431       12.02014  ?              ?         77.54965 7.749966  ?        ?         ?              ?        
1 1 1 23 24 5  o 100.1998 3.800376  103.5768       5.363828  93.22074       10.72766  113.9329       10.72766  95.03207 5.644228  105.3675 5.090590  -10.33542      7.600752 
1 1 1 23 24 6  o 27.60380 12.22680  -0.2584977     13.40957  -0.2584977     13.40957  ?              ?         27.60380 12.22680  ?        ?         ?              ?        
1 1 1 23 24 7  o 84.16093 7.448313  75.02896       12.53714  75.02896       12.53714  ?              ?         84.16093 7.448313  ?        ?         ?              ?        
1 1 1 23 24 8  o 27.83568 12.02475  2.649601       12.24633  2.649601       12.24633  ?              ?         27.83568 12.02475  ?        ?         ?              ?        
1 1 1 23 24 9  o 66.46458 9.917601  49.34075       13.18338  49.34075       13.18338  ?              ?         66.46458 9.917601  ?        ?         ?              ?        
1 1 1 23 24 10 o 86.54399 7.019200  79.35880       12.14939  79.35880       12.14939  ?              ?         86.54399 7.019200  ?        ?         ?              ?        
1 1 1 23 24 11 o 29.59132 11.84954  7.787243       10.63072  7.787243       10.63072  ?              ?         29.59132 11.84954  ?        ?         ?              ?        
1 1 1 23 24 12 o 34.97422 12.05808  14.54050       10.24297  14.54050       10.24297  ?              ?         34.97422 12.05808  ?        ?         ?              ?        
1 1 1 23 24 13 o 30.79147 12.35808  9.176668       11.60008  9.176668       11.60008  ?              ?         30.79147 12.35808  ?        ?         ?              ?        
1 1 1 23 24 14 o 51.36282 12.34013  33.96014       12.53714  33.96014       12.53714  ?              ?         51.36282 12.34013  ?        ?         ?              ?        
1 1 1 23 24 15 o 105.1499 5.854002  116.3563       12.31095  116.3563       12.31095  ?              ?         105.1499 5.854002  ?        ?         ?              ?        
1 1 1 23 25 0  o 39.02040 19.29605  27.14226       17.93328  27.14226       17.93328  27.14226       17.93328  39.02040 19.29605  39.02040 19.29605  0.000000       0.000000 
1 1 1 23 25 1  o 34.65585 13.15126  12.92488       12.56945  12.92488       12.56945  ?              ?         34.65585 13.15126  ?        ?         ?              ?        
1 1 1 23 25 2  o 34.57478 13.05820  12.95720       12.34327  12.95720       12.34327  ?              ?         34.57478 13.05820  ?        ?         ?              ?        
1 1 1 23 25 3  o 28.20967 12.17625  3.037348       12.53714  3.037348       12.53714  ?              ?         28.20967 12.17625  ?        ?         ?              ?        
1 1 1 23 25 4  o 25.48664 11.51026  -2.261855      12.47251  -2.261855      12.47251  ?              ?         25.48664 11.51026  ?        ?         ?              ?        
1 1 1 23 25 5  o 29.02162 12.07918  5.654637       11.60008  5.654637       11.60008  ?              ?         29.02162 12.07918  ?        ?         ?              ?        
1 1 1 23 25 6  o 45.32161 12.89367  25.59127       12.24633  25.59127       12.24633  ?              ?         45.32161 12.89367  ?        ?         ?              ?        
1 1 1 23 25 7  o 77.13591 8.021930  64.36593       12.37558  64.36593       12.37558  ?              ?         77.13591 8.021930  ?        ?         ?              ?        
1 1 1 23 25 8  o 21.73106 10.42178  -13.15107      12.98951  -13.15107      12.98951  ?              ?         21.73106 10.42178  ?        ?         ?              ?        
1 1 1 23 25 9  o 32.71671 12.72066  11.30927       11.95552  11.30927       11.95552  ?              ?         32.71671 12.72066  ?        ?         ?              ?        
1 1 1 23 25 10 o 26.79126 11.60649  2.843475       11.47084  2.843475       11.47084  ?              ?         26.79126 11.60649  ?        ?         ?              ?        
1 1 1 23 25 11 o 76.06644 7.794886  63.55812       11.85858  63.55812       11.85858  ?              ?         76.06644 7.794886  ?        ?         ?              ?        
1 1 1 23 25 12 o 24.89660 10.97503  1.292489       10.63072  1.292489       10.63072  ?              ?         24.89660 10.97503  ?        ?         ?              ?        
1 1 1 23 26 0  o 27.29536 17.04931  10.88922       18.51490  10.88922       18.51490  10.88922       18.51490  27.29536 17.04931  27.29536 17.04931  0.000000       0.000000 
1 1 1 23 26 1  o 35.85791 13.33425  15.18674       12.76332  15.18674       12.76332  ?              ?         35.85791 13.33425  ?        ?         ?              ?        
1 1 1 23 26 2  o 37.59162 13.60721  17.38397       13.18338  17.38397       13.18338  ?              ?         37.59162 13.60721  ?        ?         ?              ?        
1 1 1 23 26 3  o 30.36874 12.86496  6.365506       13.53882  6.365506       13.53882  ?              ?         30.36874 12.86496  ?        ?         ?              ?        
1 1 1 23 26 4  o 57.88385 12.03821  40.87495       13.47419  40.87495       13.47419  ?              ?         57.88385 12.03821  ?        ?         ?              ?        
1 1 1 23 26 5  o 44.16000 13.51679  25.33278       13.05413  25.33278       13.05413  ?              ?         44.16000 13.51679  ?        ?         ?              ?        
1 1 1 23 26 6  o 43.05577 14.15039  24.88040       14.08813  24.88040       14.08813  ?              ?         43.05577 14.15039  ?        ?         ?              ?        
1 1 1 23 26 7  o 37.28445 13.74562  18.06253       13.50651  18.06253       13.50651  ?              ?         37.28445 13.74562  ?        ?         ?              ?        
1 1 1 23 26 8  f 34.62390 12.70910  14.96055       11.53546  14.96055       11.53546  ?              ?         34.62390 12.70910  ?        ?         ?              ?        
1 1 1 23 26 9  o 35.04998 13.36093  15.08980       13.02182  15.08980       13.02182  ?              ?         35.04998 13.36093  ?        ?         ?              ?        
1 1 1 23 27 1  o 29.00047 12.57163  5.234579       13.47419  5.234579       13.47419  ?              ?         29.00047 12.57163  ?        ?         ?              ?        
1 1 1 23 27 2  o 64.42841 10.25611  48.59757       13.21570  48.59757       13.21570  ?              ?         64.42841 10.25611  ?        ?         ?              ?        
1 1 1 23 27 3  o 138.6120 3.487744  199.6410       6.834033  206.0873       13.66807  193.1947       13.66807  140.9373 4.848989  136.2867 5.014454  4.650589       6.975489 
1 1 1 23 27 4  o 32.81815 13.48865  11.05078       14.21737  11.05078       14.21737  ?              ?         32.81815 13.48865  ?        ?         ?              ?        
1 1 1 23 27 5  o 35.41479 13.06906  15.38061       12.21402  15.38061       12.21402  ?              ?         35.41479 13.06906  ?        ?         ?              ?        
1 1 1 24 0  0  o 355.5973 5.919137  1267.608       42.07050  1267.608       42.07050  1267.608       42.07050  355.5973 5.919137  355.5973 5.919137  0.000000       0.000000 
1 1 1 24 0  1  o 22.44824 13.22601  6.171633       9.919850  6.171633       9.919850  6.171633       9.919850  22.44824 13.22601  22.44824 13.22601  0.000000       0.000000 
1 1 1 24 0  2  o 90.73196 5.272207  83.36551       9.499791  83.36551       9.499791  83.36551       9.499791  90.73196 5.272207  90.73196 5.272207  0.000000       0.000000 
1 1 1 24 0  3  o 260.7076 3.664061  680.9476       19.09652  680.9476       19.09652  680.9476       19.09652  260.7076 3.664061  260.7076 3.664061  0.000000       0.000000 
1 1 1 24 0  4  o 30.13020 13.56183  13.34494       8.691985  13.34494       8.691985  13.34494       8.691985  30.13020 13.56183  30.13020 13.56183  0.000000       0.000000 
1 1 1 24 0  5  o 25.44110 13.60095  9.564416       9.338230  9.564416       9.338230  9.564416       9.338230  25.44110 13.60095  25.44110 13.60095  0.000000       0.000000 
1 1 1 24 0  6  o 38.85603 12.89392  19.54889       8.885859  19.54889       8.885859  19.54889       8.885859  38.85603 12.89392  38.85603 12.89392  0.000000       0.000000 
1 1 1 24 0  7  o 318.9850 3.860683  1019.515       24.62191  1019.515       24.62191  1019.515       24.62191  318.9850 3.860683  318.9850 3.860683  0.000000       0.000000 
1 1 1 24 0  8  f 91.57711 5.150332  84.88419       9.370542  84.88419       9.370542  84.88419       9.370542  91.57711 5.150332  91.57711 5.150332  0.000000       0.000000 
1 1 1 24 0  9  o 123.6067 4.957975  153.9031       12.21402  153.9031       12.21402  153.9031       12.21402  123.6067 4.957975  123.6067 4.957975  0.000000       0.000000 
1 1 1 24 0  10 o 19.41130 12.41478  1.518674       10.43684  1.518674       10.43684  1.518674       10.43684  19.41130 12.41478  19.41130 12.41478  0.000000       0.000000 
1 1 1 24 0  11 o 32.71464 15.00945  15.92992       10.66303  15.92992       10.66303  15.92992       10.66303  32.71464 15.00945  32.71464 15.00945  0.000000       0.000000 
1 1 1 24 0  12 o 40.40813 15.34471  22.52161       11.60008  22.52161       11.60008  22.52161       11.60008  40.40813 15.34471  40.40813 15.34471  0.000000       0.000000 
1 1 1 24 0  13 o 321.7227 3.898160  1037.545       25.07428  1037.545       25.07428  1037.545       25.07428  321.7227 3.898160  321.7227 3.898160  0.000000       0.000000 
1 1 1 24 0  14 o 42.02441 16.92378  25.20353       13.79731  25.20353       13.79731  25.20353       13.79731  42.02441 16.92378  42.02441 16.92378  0.000000       0.000000 
1 1 1 24 0  15 o 38.34973 16.00760  21.29375       12.21402  21.29375       12.21402  21.29375       12.21402  38.34973 16.00760  38.34973 16.00760  0.000000       0.000000 
1 1 1 24 0  16 o 111.1943 6.260241  125.5653       13.82963  125.5653       13.82963  125.5653       13.82963  111.1943 6.260241  111.1943 6.260241  0.000000       0.000000 
1 1 1 24 0  17 o 36.41031 17.46019  20.51826       14.54050  20.51826       14.54050  20.51826       14.54050  36.41031 17.46019  36.41031 17.46019  0.000000       0.000000 
1 1 1 24 0  18 o 91.33170 8.320045  86.56441       14.96055  86.56441       14.96055  86.56441       14.96055  91.33170 8.320045  91.33170 8.320045  0.000000       0.000000 
1 1 1 24 0  19 o 90.31294 9.394608  85.72430       16.64079  85.72430       16.64079  85.72430       16.64079  90.31294 9.394608  90.31294 9.394608  0.000000       0.000000 
1 1 1 24 0  20 o 23.86992 15.43060  2.294167       16.70542  2.294167       16.70542  2.294167       16.70542  23.86992 15.43060  23.86992 15.43060  0.000000       0.000000 
1 1 1 24 0  21 o 267.8184 5.597561  724.2783       29.95342  724.2783       29.95342  724.2783       29.95342  267.8184 5.597561  267.8184 5.597561  0.000000       0.000000 
1 1 1 24 0  22 o 118.3706 6.344148  143.0785       14.92824  143.0785       14.92824  143.0785       14.92824  118.3706 6.344148  118.3706 6.344148  0.000000       0.000000 
1 1 1 24 0  23 f 26.85399 15.89647  10.08141       14.44356  10.08141       14.44356  10.08141       14.44356  26.85399 15.89647  26.85399 15.89647  0.000000       0.000000 
1 1 1 24 0  24 o 124.4832 6.870679  159.1376       16.99622  159.1376       16.99622  159.1376       16.99622  124.4832 6.870679  124.4832 6.870679  0.000000       0.000000 
1 1 1 24 0  25 o 34.84577 18.32446  20.71213       16.73773  20.71213       16.73773  20.71213       16.73773  34.84577 18.32446  34.84577 18.32446  0.000000       0.000000 
1 1 1 24 0  26 o 92.46243 9.768966  92.02518       17.70709  92.02518       17.70709  92.02518       17.70709  92.46243 9.768966  92.46243 9.768966  0.000000       0.000000 
1 1 1 24 0  27 o 22.73135 15.26684  -1.712547      18.93496  -1.712547      18.93496  -1.712547      18.93496  22.73135 15.26684  22.73135 15.26684  0.000000       0.000000 
1 1 1 24 0  28 o 21.20592 14.76542  -10.56609      21.39068  -10.56609      21.39068  -10.56609      21.39068  21.20592 14.76542  21.20592 14.76542  0.000000       0.000000 
1 1 1 24 1  0  o 24.39649 12.99337  8.788922       8.498112  8.788922       8.498112  8.788922       8.498112  24.39649 12.99337  24.39649 12.99337  0.000000       0.000000 
1 1 1 24 1  1  o 158.3025 1.820146  251.0497       4.071339  263.0214       8.142678  239.0781       8.142678  162.0837 2.511874  154.5212 2.634809  7.562531       3.640293 
1 1 1 24 1  2  o 152.1761 1.923137  232.0017       4.135963  222.1465       8.271927  241.8569       8.271927  148.9380 2.776971  155.4142 2.661252  -6.476212      3.846275 
1 1 1 24 1  3  o 226.8050 1.662204  514.9437       5.331515  516.3492       10.66303  513.5381       10.66303  227.1149 2.347497  226.4951 2.353920  0.6197357      3.324408 
1 1 1 24 1  4  o 32.38210 6.546726  10.85690       3.198909  8.304239       6.397818  13.40957       6.397818  29.11056 9.535814  35.65364 8.972554  -6.543074      13.09345 
1 1 1 24 1  5  o 107.0184 2.212062  115.5646       3.312002  134.9681       6.624004  96.16115       6.624004  116.0839 2.853110  97.95294 3.381217  18.13097       4.424124 
1 1 1 24 1  6  o 42.18364 5.507395  19.53273       3.134285  8.498112       6.268569  30.56735       6.268569  29.25724 9.432920  55.11003 5.687322  -25.85279      11.01479 
1 1 1 24 1  7  o 54.17548 4.767287  29.63030       3.651280  30.50273       7.302560  28.75787       7.302560  54.98067 6.641026  53.37030 6.841409  1.610378       9.534574 
1 1 1 24 1  8  o 172.6156 1.926050  299.1142       4.685271  270.2594       9.370542  327.9690       9.370542  164.2575 2.852393  180.9737 2.588923  -16.71622      3.852100 
1 1 1 24 1  9  o 83.27996 3.168002  70.42447       3.667436  85.27193       7.334872  55.57700       7.334872  92.19415 3.977950  74.36578 4.931619  17.82837       6.336004 
1 1 1 24 1  10 f 170.1180 1.968142  289.9213       4.733739  297.6924       9.467479  282.1503       9.467479  172.4020 2.745756  167.8340 2.820489  4.568054       3.936285 
1 1 1 24 1  11 o 106.1559 2.755875  113.0928       4.135963  109.7646       8.271927  116.4209       8.271927  104.5883 3.954517  107.7235 3.839426  -3.135155      5.511751 
1 1 1 24 1  12 o 167.4127 2.091738  281.1647       4.943769  300.2128       9.887537  262.1167       9.887537  173.1016 2.855992  161.7237 3.056922  11.37790       4.183475 
1 1 1 24 1  13 o 140.7616 2.361847  198.7201       4.701427  200.9820       9.402855  196.4583       9.402855  141.5650 3.321037  139.9582 3.359166  1.606857       4.723693 
1 1 1 24 1  14 o 34.49489 6.960982  11.22849       4.152120  21.39068       8.304239  1.066303       8.304239  44.86978 9.539988  24.12000 10.13951  20.74978       13.92196 
1 1 1 24 1  15 o 72.12035 4.438643  52.76585       4.507554  58.35586       9.015107  47.17583       9.015107  75.99583 5.931318  68.24487 6.604971  7.750961       8.877285 
1 1 1 24 1  16 o 78.50230 4.267539  62.91188       4.669115  75.06127       9.338230  50.76249       9.338230  86.24054 5.414060  70.76407 6.598144  15.47647       8.535078 
1 1 1 24 1  17 o 70.70486 4.836155  51.10176       4.798364  43.91230       9.596727  58.29123       9.596727  65.62071 7.312270  75.78900 6.331214  -10.16829      9.672310 
1 1 1 24 1  18 o 103.7563 3.735525  109.0860       5.460764  98.32606       10.92153  119.8460       10.92153  98.57107 5.539926  108.9415 5.012566  -10.37043      7.471051 
1 1 1 24 1  19 o 69.94731 5.724700  50.48783       5.638482  45.23710       11.27696  55.73857       11.27696  66.19396 8.518121  73.70066 7.650517  -7.506699      11.44940 
1 1 1 24 1  20 o 103.6422 4.253953  109.5546       6.220101  118.1658       12.44020  100.9434       12.44020  107.7965 5.770226  99.48791 6.252118  8.308594       8.507907 
1 1 1 24 1  21 o 89.73573 5.658662  83.38168       7.173312  79.03568       14.34662  87.72766       14.34662  87.31418 8.215517  92.15728 7.783771  -4.843102      11.31732 
1 1 1 24 1  22 o 38.58894 7.123236  15.88145       4.475242  27.33613       8.950483  4.426773       8.950483  50.25783 9.251135  26.92004 10.83414  23.33779       14.24647 
1 1 1 24 1  23 o 51.91573 10.81269  29.98573       10.85690  29.98573       10.85690  ?              ?         51.91573 10.81269  ?        ?         ?              ?        
1 1 1 24 1  24 o 66.91230 5.728810  47.30508       5.363828  54.83383       10.72766  39.77633       10.72766  72.53813 7.394494  61.28647 8.752058  11.25166       11.45762 
1 1 1 24 1  25 o 43.91940 12.45043  22.58624       11.43852  22.58624       11.43852  ?              ?         43.91940 12.45043  ?        ?         ?              ?        
1 1 1 24 1  26 o 73.81838 8.469995  58.19430       12.50483  58.19430       12.50483  ?              ?         73.81838 8.469995  ?        ?         ?              ?        
1 1 1 24 1  27 o 46.31886 13.35592  26.23752       13.05413  26.23752       13.05413  ?              ?         46.31886 13.35592  ?        ?         ?              ?        
1 1 1 24 1  28 o 44.47433 14.70738  25.65590       15.21905  25.65590       15.21905  ?              ?         44.47433 14.70738  ?        ?         ?              ?        
1 1 1 24 1  29 o 24.92318 11.77716  -10.66303      15.63911  -10.66303      15.63911  ?              ?         24.92318 11.77716  ?        ?         ?              ?        
1 1 1 24 1  30 o 31.87751 13.83402  8.174990       16.34998  8.174990       16.34998  ?              ?         31.87751 13.83402  ?        ?         ?              ?        
1 1 1 24 2  0  o 89.50018 4.647708  80.90978       8.271927  80.90978       8.271927  80.90978       8.271927  89.50018 4.647708  89.50018 4.647708  0.000000       0.000000 
1 1 1 24 2  1  o 136.4795 1.993127  186.6031       3.845154  180.0113       7.690307  193.1947       7.690307  134.0646 2.868134  138.8944 2.768400  -4.829803      3.986255 
1 1 1 24 2  2  o 198.2942 1.780748  393.7567       4.992237  382.5443       9.984474  404.9690       9.984474  195.4670 2.554005  201.1214 2.482201  -5.654404      3.561497 
1 1 1 24 2  3  o 108.0009 2.394364  117.0187       3.651280  109.4415       7.302560  124.5959       7.302560  104.4930 3.494283  111.5088 3.274431  -7.015884      4.788728 
1 1 1 24 2  4  o 92.21838 2.737781  85.28808       3.570500  85.59505       7.140999  84.98112       7.140999  92.38482 3.864812  92.05195 3.878788  0.3328705      5.475561 
1 1 1 24 2  5  o 78.68656 2.763060  62.16870       3.069660  66.27236       6.139321  58.06504       6.139321  81.29416 3.775991  76.07896 4.034834  5.215195       5.526120 
1 1 1 24 2  6  o 85.21175 2.890765  72.99329       3.473563  79.35880       6.947125  66.62779       6.947125  88.94685 3.905212  81.47663 4.263263  7.470222       5.781530 
1 1 1 24 2  7  o 40.25966 6.182570  17.22241       3.748217  5.557701       7.496434  28.88712       7.496434  27.04332 10.18668  53.47601 7.009157  -26.43269      12.36514 
1 1 1 24 2  8  o 101.3081 2.741334  102.9790       3.925934  106.3718       7.851868  99.58625       7.851868  102.9826 3.812232  99.63358 3.940372  3.348976       5.482668 
1 1 1 24 2  9  o 75.06749 3.730045  56.83719       3.942090  50.66555       7.884180  63.00882       7.884180  70.95677 5.555622  79.17822 4.978756  -8.221443      7.460090 
1 1 1 24 2  10 o 113.2395 2.608858  128.7965       4.168275  118.7151       8.336551  138.8779       8.336551  108.7881 3.831553  117.6909 3.541716  -8.902733      5.217715 
1 1 1 24 2  11 o 44.89236 6.320371  21.09988       3.925934  16.51154       7.851868  25.68821       7.851868  39.44074 9.948674  50.34398 7.798220  -10.90324      12.64074 
1 1 1 24 2  12 o 110.9737 2.676085  123.8689       4.184432  111.6710       8.368864  136.0667       8.368864  105.4779 3.967119  116.4695 3.592727  -10.99167      5.352169 
1 1 1 24 2  13 o 190.6761 1.959905  364.4010       5.283047  352.9464       10.56609  375.8557       10.56609  187.6724 2.815037  193.6797 2.727723  -6.007370      3.919810 
1 1 1 24 2  14 o 144.2548 2.152425  209.0277       4.378305  190.6744       8.756610  227.3811       8.756610  137.8934 3.175138  150.6162 2.906928  -12.72285      4.304850 
1 1 1 24 2  15 o 188.5177 2.108872  356.3391       5.622325  355.3051       11.24465  357.3731       11.24465  188.2435 2.986731  188.7919 2.978054  -0.5484924     4.217744 
1 1 1 24 2  16 o 90.16006 3.676026  82.00840       4.685271  79.35880       9.370542  84.65800       9.370542  88.69068 5.282710  91.62946 5.113280  -2.938774      7.352051 
1 1 1 24 2  17 o 118.8464 3.154570  142.3515       5.299203  137.0361       10.59841  147.6668       10.59841  116.6102 4.544374  121.0826 4.376518  -4.472466      6.309140 
1 1 1 24 2  18 o 47.40199 8.280153  24.57344       5.525389  24.26647       11.05078  24.88040       11.05078  47.09727 11.75599  47.70671 11.66364  -0.6094398     16.56031 
1 1 1 24 2  19 o 94.91283 4.682479  91.87978       6.284725  93.09149       12.56945  90.66807       12.56945  95.55116 6.577342  94.27450 6.666411  1.276657       9.364959 
1 1 1 24 2  20 o 85.96846 5.247039  76.43455       6.317038  88.37390       12.63408  64.49518       12.63408  92.91250 6.798911  79.02443 7.993778  13.88807       10.49408 
1 1 1 24 2  21 o 123.9731 4.073419  156.5204       7.140999  154.0323       14.28200  159.0084       14.28200  122.9697 5.807122  124.9766 5.713870  -2.006912      8.146838 
1 1 1 24 2  22 o 53.51886 6.821756  31.26207       4.959925  39.48552       9.919850  23.03861       9.919850  61.59274 8.052776  45.44499 11.01355  16.14775       13.64351 
1 1 1 24 2  23 o 38.08447 12.32561  15.99454       10.69534  15.99454       10.69534  ?              ?         38.08447 12.32561  ?        ?         ?              ?        
1 1 1 24 2  24 o 40.00500 12.56286  18.25640       11.18003  18.25640       11.18003  ?              ?         40.00500 12.56286  ?        ?         ?              ?        
1 1 1 24 2  25 o 132.0300 3.230284  177.8464       6.010072  160.8502       12.02014  194.8426       12.02014  125.5936 4.785335  138.4665 4.340451  -12.87299      6.460568 
1 1 1 24 2  26 f 46.98395 12.54984  26.30214       12.02014  26.30214       12.02014  ?              ?         46.98395 12.54984  ?        ?         ?              ?        
1 1 1 24 2  27 o 82.41209 8.214097  72.60555       13.53882  72.60555       13.53882  ?              ?         82.41209 8.214097  ?        ?         ?              ?        
1 1 1 24 2  28 o 25.64788 11.84676  -5.880823      14.28200  -5.880823      14.28200  ?              ?         25.64788 11.84676  ?        ?         ?              ?        
1 1 1 24 2  29 o 52.77673 14.04502  36.48049       15.08980  36.48049       15.08980  ?              ?         52.77673 14.04502  ?        ?         ?              ?        
1 1 1 24 2  30 o 46.48779 15.34913  31.69828       16.57616  31.69828       16.57616  ?              ?         46.48779 15.34913  ?        ?         ?              ?        
1 1 1 24 3  0  o 187.4216 3.347020  351.9770       12.53714  351.9770       12.53714  351.9770       12.53714  187.4216 3.347020  187.4216 3.347020  0.000000       0.000000 
1 1 1 24 3  1  o 100.8107 2.619773  101.9450       3.732061  106.5657       7.464121  97.32439       7.464121  103.1025 3.619759  98.51900 3.788164  4.583473       5.239546 
1 1 1 24 3  2  o 149.3136 1.997698  223.3420       4.216744  216.2010       8.433488  230.4830       8.433488  146.9223 2.870049  151.7049 2.779570  -4.782547      3.995397 
1 1 1 24 3  3  o 188.6425 1.762321  356.2906       4.701427  353.5279       9.402855  359.0533       9.402855  187.9102 2.501954  189.3747 2.482605  -1.464493      3.524642 
1 1 1 24 3  4  o 93.33698 2.701456  88.34160       3.505875  69.82670       7.011751  106.8565       7.011751  83.41867 4.202746  103.2553 3.395347  -19.83662      5.402912 
1 1 1 24 3  5  o 226.3814 1.711301  513.1987       5.476921  528.5309       10.95384  497.8666       10.95384  229.7678 2.383677  222.9951 2.456072  6.772690       3.422602 
1 1 1 24 3  6  o 212.0158 1.805105  450.1091       5.412295  452.3387       10.82459  447.8796       10.82459  212.5416 2.546465  211.4900 2.559127  1.051605       3.610209 
1 1 1 24 3  7  o 60.81333 4.412627  37.57911       3.748217  30.85816       7.496434  44.30005       7.496434  55.28746 6.779508  66.33921 5.650078  -11.05175      8.825253 
1 1 1 24 3  8  o 101.2966 2.775548  102.9629       3.974402  106.4364       7.948804  99.48930       7.948804  103.0111 3.858226  99.58202 3.991084  3.429108       5.551095 
1 1 1 24 3  9  o 111.2009 2.608322  124.2889       4.087495  112.3173       8.174990  136.2606       8.174990  105.8179 3.862761  116.5838 3.506059  -10.76582      5.216644 
1 1 1 24 3  10 o 142.4583 2.069332  203.3408       4.168275  207.7352       8.336551  198.9463       8.336551  144.0006 2.894623  140.9159 2.957988  3.084732       4.138663 
1 1 1 24 3  11 o 65.18707 3.943207  43.03987       3.602812  49.59925       7.205624  36.48049       7.205624  70.21827 5.130875  60.15588 5.989126  10.06239       7.886413 
1 1 1 24 3  12 o 79.55461 3.633650  63.70353       4.087495  62.42720       8.174990  64.97986       8.174990  78.75243 5.190310  80.35678 5.086683  -1.604347      7.267301 
1 1 1 24 3  13 o 98.67007 3.035056  97.87370       4.232900  101.5250       8.465800  94.22241       8.465800  100.5203 4.210989  96.81983 4.371935  3.700493       6.070111 
1 1 1 24 3  14 o 100.3040 3.310720  101.3796       4.685271  109.3445       9.370542  93.41461       9.370542  104.2744 4.493213  96.33359 4.863591  7.940819       6.621440 
1 1 1 24 3  15 o 199.8395 1.961067  400.3322       5.541545  392.7872       11.08309  407.8771       11.08309  197.9518 2.799441  201.7273 2.747048  -3.775482      3.922135 
1 1 1 24 3  16 o 50.19590 7.063063  27.80466       4.976081  12.18170       9.952163  43.42761       9.952163  35.10769 11.89326  65.28412 7.622191  -30.17643      14.12613 
1 1 1 24 3  17 f 44.41438 8.587725  21.50378       5.622325  25.94671       11.24465  17.06085       11.24465  48.75476 11.66984  40.07400 12.60202  8.680767       17.17545 
1 1 1 24 3  18 o 122.6040 3.207700  151.9159       5.541545  166.7310       11.08309  137.1007       11.08309  128.6459 4.307595  116.5622 4.754154  12.08375       6.415400 
1 1 1 24 3  19 o 75.84825 5.771369  59.32522       6.187789  61.36089       12.37558  57.28956       12.37558  77.19019 8.016290  74.50632 8.305053  2.683868       11.54274 
1 1 1 24 3  20 o 37.92551 13.51344  14.37893       12.95720  14.37893       12.95720  ?              ?         37.92551 13.51344  ?        ?         ?              ?        
1 1 1 24 3  21 o 88.61230 5.075839  81.03903       6.333194  72.57323       12.66639  89.50484       12.66639  83.83543 7.554317  93.38918 6.781507  -9.553757      10.15168 
1 1 1 24 3  22 o 55.13199 6.360875  36.65821       4.604490  64.85061       9.208981  8.465800       9.208981  79.69936 5.777324  30.56461 11.33426  49.13475       12.72175 
1 1 1 24 3  23 o 40.48259 11.48208  18.45027       9.725976  18.45027       9.725976  ?              ?         40.48259 11.48208  ?        ?         ?              ?        
1 1 1 24 3  24 o 40.24411 11.90439  18.51490       10.24297  18.51490       10.24297  ?              ?         40.24411 11.90439  ?        ?         ?              ?        
1 1 1 24 3  25 o 36.51383 13.18701  14.28200       12.37558  14.28200       12.37558  ?              ?         36.51383 13.18701  ?        ?         ?              ?        
1 1 1 24 3  26 o 108.1075 4.705899  123.1903       7.060219  97.00127       14.12044  149.3793       14.12044  95.99501 7.354777  120.2200 5.872749  -24.22499      9.411798 
1 1 1 24 3  27 o 43.05599 14.35978  22.90936       14.50818  22.90936       14.50818  ?              ?         43.05599 14.35978  ?        ?         ?              ?        
1 1 1 24 3  28 o 74.75023 9.423466  61.84558       14.08813  61.84558       14.08813  ?              ?         74.75023 9.423466  ?        ?         ?              ?        
1 1 1 24 3  29 o 31.79218 13.25118  8.465800       13.99119  8.465800       13.99119  ?              ?         31.79218 13.25118  ?        ?         ?              ?        
1 1 1 24 3  30 o 28.00851 12.77905  -0.9370542     16.02686  -0.9370542     16.02686  ?              ?         28.00851 12.77905  ?        ?         ?              ?        
1 1 1 24 4  0  o 200.8168 3.526226  404.1288       14.15275  404.1288       14.15275  404.1288       14.15275  200.8168 3.526226  200.8168 3.526226  0.000000       0.000000 
1 1 1 24 4  1  o 163.0831 1.688522  266.2850       3.893622  260.5011       7.787243  272.0688       7.787243  161.3098 2.413754  164.8564 2.361826  -3.546600      3.377045 
1 1 1 24 4  2  o 103.8270 2.477733  108.1167       3.635124  113.1897       7.270248  103.0437       7.270248  106.2700 3.420648  101.3840 3.585500  4.886024       4.955466 
1 1 1 24 4  3  o 43.63423 5.886809  20.14667       3.505875  13.28032       7.011751  27.01301       7.011751  35.52702 9.628457  51.74144 6.775759  -16.21442      11.77362 
1 1 1 24 4  4  o 191.6227 1.801377  367.7938       4.879144  354.2065       9.758288  381.3811       9.758288  188.0774 2.594222  195.1680 2.499971  -7.090637      3.602755 
1 1 1 24 4  5  o 176.2423 1.830221  311.2959       4.556022  329.2292       9.112044  293.3626       9.112044  181.3300 2.512558  171.1547 2.661933  10.17535       3.660442 
1 1 1 24 4  6  o 109.2867 2.508920  120.4115       3.845154  102.5267       7.690307  138.2963       7.690307  101.1041 3.803162  117.4692 3.273329  -16.36504      5.017840 
1 1 1 24 4  7  o 30.27685 7.213765  8.675831       3.699748  6.559380       7.399497  10.79228       7.399497  27.95120 10.18672  32.60249 10.21686  -4.651289      14.42753 
1 1 1 24 4  8  o 244.1150 1.843966  596.7743       6.365506  604.7877       12.73101  588.7608       12.73101  245.7563 2.590170  242.4736 2.625237  3.282639       3.687933 
1 1 1 24 4  9  o 260.1671 1.892657  677.9103       6.963282  669.4767       13.92656  686.3438       13.92656  258.5463 2.693244  261.7879 2.659894  -3.241577      3.785314 
1 1 1 24 4  10 f 137.4440 2.273439  189.5758       4.410617  203.0176       8.821234  176.1339       8.821234  142.3339 3.098781  132.5540 3.327411  9.779892       4.546879 
1 1 1 24 4  11 o 121.4147 2.305665  147.7961       3.958246  144.5325       7.916492  151.0596       7.916492  120.0708 3.296594  122.7587 3.224412  -2.687920      4.611330 
1 1 1 24 4  12 o 80.23119 3.689434  64.83446       4.184432  66.98322       8.368864  62.68569       8.368864  81.57029 5.129848  78.89207 5.303995  2.678215       7.378869 
1 1 1 24 4  13 o 43.35301 6.778728  19.95279       4.200588  27.53000       8.401175  12.37558       8.401175  52.00901 8.076653  34.69700 10.88909  17.31201       13.55746 
1 1 1 24 4  14 o 167.7131 2.145683  282.0210       5.089174  282.4410       10.17835  281.6010       10.17835  167.8384 3.032188  167.5879 3.036719  0.2504578      4.291366 
1 1 1 24 4  15 o 89.31832 3.782128  81.49140       4.685271  99.65086       9.370542  63.33194       9.370542  99.48391 4.709577  79.15273 5.919279  20.33118       7.564257 
1 1 1 24 4  16 o 143.7629 2.463468  207.5414       5.008393  205.8934       10.01679  209.1893       10.01679  143.1898 3.497731  144.3360 3.469953  -1.146286      4.926936 
1 1 1 24 4  17 o 117.3116 3.350548  138.8294       5.557701  141.8183       11.11540  135.8405       11.11540  118.5856 4.686659  116.0377 4.789564  2.547821       6.701097 
1 1 1 24 4  18 o 72.37073 5.441580  53.73521       5.557701  49.82543       11.11540  57.64499       11.11540  69.66951 7.977236  75.07195 7.403167  -5.402435      10.88316 
1 1 1 24 4  19 o 119.3811 3.322614  144.6133       5.573857  126.0176       11.14771  163.2090       11.14771  111.5927 4.994820  127.1695 4.383015  -15.57674      6.645227 
1 1 1 24 4  20 o 53.58072 11.60452  31.76291       12.08477  31.76291       12.08477  ?              ?         53.58072 11.60452  ?        ?         ?              ?        
1 1 1 24 4  21 o 32.53067 11.69616  10.21066       9.725976  10.21066       9.725976  ?              ?         32.53067 11.69616  ?        ?         ?              ?        
1 1 1 24 4  22 o 26.14820 11.01161  2.100294       9.822913  2.100294       9.822913  ?              ?         26.14820 11.01161  ?        ?         ?              ?        
1 1 1 24 4  23 o 63.54788 6.334483  45.25325       5.089174  65.23836       10.17835  25.26815       10.17835  79.62852 6.391144  47.46724 10.93874  32.16128       12.66897 
1 1 1 24 4  24 o 87.06203 4.658587  79.42342       5.622325  96.90432       11.24465  61.94251       11.24465  97.10136 5.790161  77.02268 7.299571  20.07868       9.317173 
1 1 1 24 4  25 o 119.3367 3.043158  144.9849       5.121486  157.2958       10.24297  132.6740       10.24297  124.4947 4.113817  114.1786 4.485505  10.31615       6.086317 
1 1 1 24 4  26 o 47.06463 11.84363  26.10827       11.14771  26.10827       11.14771  ?              ?         47.06463 11.84363  ?        ?         ?              ?        
1 1 1 24 4  27 o 46.82809 13.76235  27.36844       13.73269  27.36844       13.73269  ?              ?         46.82809 13.76235  ?        ?         ?              ?        
1 1 1 24 4  28 o 36.44881 14.30299  14.73437       15.18674  14.73437       15.18674  ?              ?         36.44881 14.30299  ?        ?         ?              ?        
1 1 1 24 4  29 o 67.40700 10.83353  52.92741       14.60512  52.92741       14.60512  ?              ?         67.40700 10.83353  ?        ?         ?              ?        
1 1 1 24 4  30 o 45.45978 15.00110  29.27486       15.83298  29.27486       15.83298  ?              ?         45.45978 15.00110  ?        ?         ?              ?        
1 1 1 24 5  0  o 147.1016 4.214109  217.2996       12.37558  217.2996       12.37558  217.2996       12.37558  147.1016 4.214109  147.1016 4.214109  0.000000       0.000000 
1 1 1 24 5  1  o 172.8844 1.822149  299.8250       4.442930  274.3307       8.885859  325.3194       8.885859  165.5112 2.684368  180.2576 2.464767  -14.74646      3.644298 
1 1 1 24 5  2  o 150.6526 1.949190  227.3326       4.152120  232.2279       8.304239  222.4373       8.304239  152.2773 2.726684  149.0278 2.786137  3.249405       3.898380 
1 1 1 24 5  3  o 176.5880 1.847813  312.7176       4.604490  288.8712       9.208981  336.5640       9.208981  169.8360 2.711140  183.3400 2.511450  -13.50398      3.695627 
1 1 1 24 5  4  o 193.9185 1.808838  376.5827       4.959925  383.7399       9.919850  369.4255       9.919850  195.7639 2.533626  192.0731 2.582311  3.690796       3.617677 
1 1 1 24 5  5  o 96.87284 2.741087  94.78788       3.715904  79.06799       7.431809  110.5078       7.431809  88.75917 4.186502  104.9865 3.539411  -16.22734      5.482174 
1 1 1 24 5  6  o 87.01553 2.667197  76.22451       3.263534  66.88628       6.527067  85.56274       6.527067  81.64970 3.996995  92.38137 3.532675  -10.73167      5.334394 
1 1 1 24 5  7  o 84.86151 2.803228  72.29858       3.360470  68.37265       6.720941  76.22451       6.720941  82.54837 4.070910  87.17465 3.854871  -4.626282      5.606455 
1 1 1 24 5  8  o 165.5759 1.904543  274.5892       4.459085  279.7268       8.918171  269.4516       8.918171  167.1274 2.668076  164.0245 2.718549  3.102890       3.809087 
1 1 1 24 5  9  o 208.1222 1.888518  433.8561       5.557701  425.5842       11.11540  442.1281       11.11540  206.1349 2.696147  210.1095 2.645145  -3.974564      3.777036 
1 1 1 24 5  10 o 141.8511 2.246949  201.6767       4.507554  201.5636       9.015107  201.7898       9.015107  141.8112 3.178559  141.8910 3.176773  -0.7972717E-01 4.493898 
1 1 1 24 5  11 o 43.11415 6.033908  20.25976       4.006714  38.09610       8.013429  2.423416       8.013429  61.40625 6.524929  24.82204 10.15172  36.58421       12.06782 
1 1 1 24 5  12 o 98.75683 2.954460  98.08372       4.119807  104.4008       8.239614  91.76669       8.239614  101.9551 4.040805  95.55855 4.311291  6.396561       5.908920 
1 1 1 24 5  13 o 60.30842 4.610564  36.83593       3.925934  39.22703       7.851868  34.44482       7.851868  62.29082 6.302588  58.32603 6.731015  3.964790       9.221128 
1 1 1 24 5  14 o 157.8614 2.402628  250.0642       5.363828  251.0659       10.72766  249.0625       10.72766  158.1786 3.390994  157.5441 3.404652  0.6345367      4.805257 
1 1 1 24 5  15 o 115.4462 3.052389  134.1926       4.976081  125.7914       9.952163  142.5938       9.952163  111.8077 4.450572  119.0848 4.178603  -7.277130      6.104778 
1 1 1 24 5  16 o 92.19250 3.893790  85.98280       5.073017  82.23458       10.14603  89.73102       10.14603  90.15968 5.626703  94.22533 5.383921  -4.065643      7.787580 
1 1 1 24 5  17 o 93.75269 4.026991  89.08477       5.331515  94.54554       10.66303  83.62401       10.66303  96.66501 5.515456  90.84035 5.869104  5.824654       8.053983 
1 1 1 24 5  18 o 52.23595 7.398079  30.74507       5.590013  51.24717       11.18003  10.24297       11.18003  70.62417 7.915156  33.84772 12.50106  36.77644       14.79616 
1 1 1 24 5  19 o 70.74637 5.595445  52.18422       5.493076  63.42887       10.98615  40.93958       10.98615  78.69353 6.980341  62.79921 8.747047  15.89432       11.19089 
1 1 1 24 5  20 o 103.5000 4.858988  109.8454       7.108687  105.9841       14.21737  113.7067       14.21737  101.6346 6.994357  105.3653 6.746704  -3.730728      9.717976 
1 1 1 24 5  21 o 50.63421 11.08863  28.53168       10.92153  28.53168       10.92153  ?              ?         50.63421 11.08863  ?        ?         ?              ?        
1 1 1 24 5  22 o 48.69539 12.94550  27.23919       12.82795  27.23919       12.82795  ?              ?         48.69539 12.94550  ?        ?         ?              ?        
1 1 1 24 5  23 o 85.11240 4.110432  74.25347       4.943769  70.95763       9.887537  77.54931       9.887537  83.17623 5.943728  87.04858 5.679322  -3.872345      8.220863 
1 1 1 24 5  24 o 52.25946 9.881813  30.30886       9.952163  30.30886       9.952163  ?              ?         52.25946 9.881813  ?        ?         ?              ?        
1 1 1 24 5  25 o 55.64751 10.71820  34.99413       11.50315  34.99413       11.50315  ?              ?         55.64751 10.71820  ?        ?         ?              ?        
1 1 1 24 5  26 o 48.66801 12.56510  28.40244       12.31095  28.40244       12.31095  ?              ?         48.66801 12.56510  ?        ?         ?              ?        
1 1 1 24 5  27 o 27.68826 12.18676  1.066303       13.05413  1.066303       13.05413  ?              ?         27.68826 12.18676  ?        ?         ?              ?        
1 1 1 24 5  28 o 34.06839 13.76839  11.60008       14.54050  11.60008       14.54050  ?              ?         34.06839 13.76839  ?        ?         ?              ?        
1 1 1 24 5  29 o 43.67128 14.86271  26.68989       15.54217  26.68989       15.54217  ?              ?         43.67128 14.86271  ?        ?         ?              ?        
1 1 1 24 6  0  o 98.32499 5.022924  97.67982       9.822913  97.67982       9.822913  97.67982       9.822913  98.32499 5.022924  98.32499 5.022924  0.000000       0.000000 
1 1 1 24 6  1  o 201.4796 1.724975  406.6331       4.911457  424.5825       9.822913  388.6836       9.822913  205.9340 2.384967  197.0251 2.492807  8.908829       3.449950 
1 1 1 24 6  2  o 82.75815 2.840702  68.88964       3.312002  61.97483       6.624004  75.80446       6.624004  78.58043 4.214793  86.93587 3.809707  -8.355446      5.681403 
1 1 1 24 6  3  o 33.06429 7.122747  11.13156       3.683592  13.70038       7.367185  8.562737       7.367185  36.07516 9.910837  30.05341 10.23276  6.021748       14.24549 
1 1 1 24 6  4  o 85.46188 3.224609  73.39719       3.893622  69.72976       7.787243  77.06464       7.787243  83.31622 4.673306  87.60753 4.444392  -4.291306      6.449218 
1 1 1 24 6  5  o 169.3888 1.901897  287.3525       4.556022  286.6740       9.112044  288.0311       9.112044  169.1885 2.692867  169.5891 2.686506  -0.4005890     3.803794 
1 1 1 24 6  6  o 177.0711 1.794893  314.1070       4.491398  300.2128       8.982796  328.0013       8.982796  173.1478 2.593968  180.9945 2.481511  -7.846695      3.589787 
1 1 1 24 6  7  o 47.74018 5.750639  23.45867       3.796685  24.58959       7.593370  22.32774       7.593370  49.28656 7.703286  46.19380 8.540421  3.092762       11.50128 
1 1 1 24 6  8  o 136.1428 2.223762  185.7468       4.281368  183.9534       8.562737  187.5401       8.562737  135.4842 3.160051  136.8014 3.129623  -1.317245      4.447524 
1 1 1 24 6  9  o 80.43372 3.451648  65.04449       3.925934  64.07513       7.851868  66.01385       7.851868  79.83112 4.917799  81.03631 4.844661  -1.205185      6.903295 
1 1 1 24 6  10 o 37.38790 6.891269  14.75053       3.828998  9.047421       7.657995  20.45363       7.657995  30.74151 10.43277  44.03429 9.006419  -13.29278      13.78254 
1 1 1 24 6  11 o 23.91483 7.041579  0.8724297      4.039027  4.297524       8.078053  -2.552665      8.078053  26.43620 10.41360  21.39347 9.481157  5.042730       14.08316 
1 1 1 24 6  12 o 27.75780 7.167086  4.475243       4.103651  12.08477       8.207302  -3.134285      8.207302  34.29974 10.76237  21.21586 9.467829  13.08388       14.33417 
1 1 1 24 6  13 o 118.4234 2.944724  141.3175       4.911457  126.6316       9.822913  156.0034       9.822913  112.2228 4.376523  124.6240 3.941021  -12.40118      5.889448 
1 1 1 24 6  14 o 146.5089 2.478790  215.8617       5.121486  197.2661       10.24297  234.4574       10.24297  140.1626 3.653960  152.8551 3.350549  -12.69252      4.957580 
1 1 1 24 6  15 o 107.8304 3.380431  117.1803       5.153798  114.2883       10.30760  120.0722       10.30760  106.4894 4.839728  109.1713 4.720834  -2.681923      6.760861 
1 1 1 24 6  16 o 28.84605 7.710058  5.040705       4.636803  11.79396       9.273605  -1.712547      9.273605  34.25249 11.48063  23.43961 10.29442  10.81288       15.42012 
1 1 1 24 6  17 o 29.75774 7.903534  6.914814       4.604490  10.11372       9.208981  3.715904       9.208981  32.52023 11.41187  26.99524 10.93767  5.524994       15.80707 
1 1 1 24 6  18 o 106.3538 3.553173  115.0476       5.299203  132.0277       10.59841  98.06756       10.59841  114.3366 4.634739  98.37095 5.386960  15.96564       7.106345 
1 1 1 24 6  19 o 81.99889 5.957973  69.85901       6.882501  76.67688       13.76500  63.04113       13.76500  86.15619 7.988401  77.84159 8.841677  8.314598       11.91595 
1 1 1 24 6  20 f 85.50057 5.056317  75.35209       6.090852  82.68695       12.18170  68.01721       12.18170  89.78994 6.783446  81.21120 7.500015  8.578735       10.11263 
1 1 1 24 6  21 o 82.13647 5.517131  70.11750       6.397818  74.64121       12.79564  65.59380       12.79564  84.89024 7.536577  79.38269 8.059463  5.507553       11.03426 
1 1 1 24 6  22 o 27.48190 12.04305  -0.4846832     12.63408  -0.4846832     12.63408  ?              ?         27.48190 12.04305  ?        ?         ?              ?        
1 1 1 24 6  23 o 42.80768 11.30444  20.84138       9.822913  20.84138       9.822913  ?              ?         42.80768 11.30444  ?        ?         ?              ?        
1 1 1 24 6  24 o 47.88402 11.01873  26.14058       10.33991  26.14058       10.33991  ?              ?         47.88402 11.01873  ?        ?         ?              ?        
1 1 1 24 6  25 o 34.29905 12.83335  11.98783       11.85858  11.98783       11.85858  ?              ?         34.29905 12.83335  ?        ?         ?              ?        
1 1 1 24 6  26 o 37.92822 13.26807  16.57616       12.44020  16.57616       12.44020  ?              ?         37.92822 13.26807  ?        ?         ?              ?        
1 1 1 24 6  27 o 49.49337 13.89495  31.24591       14.31431  31.24591       14.31431  ?              ?         49.49337 13.89495  ?        ?         ?              ?        
1 1 1 24 6  28 o 62.35490 11.77832  46.88502       14.15275  46.88502       14.15275  ?              ?         62.35490 11.77832  ?        ?         ?              ?        
1 1 1 24 6  29 o 65.13077 12.86059  54.63995       16.15611  54.63995       16.15611  ?              ?         65.13077 12.86059  ?        ?         ?              ?        
1 1 1 24 7  0  o 24.43812 12.96367  8.853546       8.433488  8.853546       8.433488  8.853546       8.433488  24.43812 12.96367  24.43812 12.96367  0.000000       0.000000 
1 1 1 24 7  1  o 176.9763 1.822074  313.8324       4.556022  329.5523       9.112044  298.1125       9.112044  181.4175 2.511346  172.5350 2.640636  8.882492       3.644148 
1 1 1 24 7  2  o 77.03819 3.335087  59.77760       3.618968  65.91692       7.237936  53.63828       7.237936  81.02279 4.466605  73.05360 4.953854  7.969193       6.670175 
1 1 1 24 7  3  o 49.34615 5.367822  25.13890       3.618968  29.11330       7.237936  21.16450       7.237936  53.70720 6.738330  44.98510 8.357570  8.722103       10.73564 
1 1 1 24 7  4  f 172.4537 1.815123  297.8055       4.426773  295.9476       8.853546  299.6635       8.853546  171.9150 2.574978  172.9924 2.558941  -1.077362      3.630247 
1 1 1 24 7  5  f 204.4856 1.874432  419.1702       5.412295  392.4318       10.82459  445.9085       10.82459  197.9477 2.734205  211.0236 2.564782  -13.07593      3.748865 
1 1 1 24 7  6  o 85.49701 3.393736  74.39887       4.022871  57.61268       8.045741  91.18507       8.045741  75.68017 5.315620  95.31384 4.220657  -19.63367      6.787472 
1 1 1 24 7  7  o 114.4864 2.525319  131.8015       4.071339  145.7604       8.142678  117.8427       8.142678  120.5827 3.376386  108.3901 3.756190  12.19261       5.050639 
1 1 1 24 7  8  o 98.25082 2.733174  96.87202       3.796685  94.31935       7.593370  99.42469       7.593370  96.95176 3.916056  99.54987 3.813852  -2.598114      5.466349 
1 1 1 24 7  9  o 165.6353 2.020905  274.8800       4.733739  276.9803       9.467479  272.7797       9.467479  166.2693 2.847031  165.0013 2.868910  1.268021       4.041810 
1 1 1 24 7  10 o 120.7868 2.496938  146.3582       4.265213  146.7944       8.530425  145.9220       8.530425  120.9673 3.525921  120.6062 3.536479  0.3611450      4.993876 
1 1 1 24 7  11 o 86.67820 3.309153  76.57996       3.974402  59.06673       7.948804  94.09316       7.948804  76.57576 5.190157  96.78064 4.106609  -20.20488      6.618305 
1 1 1 24 7  12 o 20.26820 6.442008  -5.913136      4.087495  0.9047420      8.174990  -12.73101      8.174990  23.82322 10.03966  16.71318 8.074841  7.110041       12.88402 
1 1 1 24 7  13 o 219.5779 1.909416  483.2130       5.929292  484.6186       11.85858  481.8074       11.85858  219.8980 2.696383  219.2579 2.704255  0.6401367      3.818832 
1 1 1 24 7  14 o 134.8744 2.879863  182.8710       5.493076  182.5317       10.98615  183.2103       10.98615  134.7486 4.076538  135.0001 4.068942  -0.2515411     5.759726 
1 1 1 24 7  15 o 118.8156 2.915438  142.1253       4.895300  135.9375       9.790600  148.3130       9.790600  116.2116 4.212401  121.4195 4.031724  -5.207893      5.830877 
1 1 1 24 7  16 o 141.7041 2.749561  201.9998       5.509233  197.8477       11.01847  206.1519       11.01847  140.2390 3.928459  143.1691 3.848058  -2.930130      5.499123 
1 1 1 24 7  17 f 102.4929 3.926440  106.5011       5.686950  111.2187       11.37390  101.7835       11.37390  104.7944 5.426771  100.1915 5.676079  4.602829       7.852880 
1 1 1 24 7  18 o 180.7490 2.622986  328.9060       6.704784  330.0693       13.40957  327.7428       13.40957  181.0708 3.702853  180.4272 3.716061  0.6435547      5.245973 
1 1 1 24 7  19 o 42.57369 13.08347  20.06589       12.21402  20.06589       12.21402  ?              ?         42.57369 13.08347  ?        ?         ?              ?        
1 1 1 24 7  20 o 118.1944 3.855807  142.4323       6.430130  153.4184       12.86026  131.4461       12.86026  122.8419 5.234476  113.5469 5.662972  9.294983       7.711614 
1 1 1 24 7  21 o 75.03326 5.472604  59.13135       5.686950  45.85103       11.37390  72.41167       11.37390  66.18364 8.592683  83.88289 6.779630  -17.69925      10.94521 
1 1 1 24 7  22 o 36.02182 13.21590  12.98951       12.47251  12.98951       12.47251  ?              ?         36.02182 13.21590  ?        ?         ?              ?        
1 1 1 24 7  23 o 93.39078 4.012581  90.02183       5.250735  103.7222       10.50147  76.32145       10.50147  100.7258 5.212902  86.05580 6.101547  14.66995       8.025162 
1 1 1 24 7  24 o 24.19735 11.00301  -4.459085      11.66471  -4.459085      11.66471  ?              ?         24.19735 11.00301  ?        ?         ?              ?        
1 1 1 24 7  25 o 15.90419 8.002831  -32.02140      11.43852  -32.02140      11.43852  ?              ?         15.90419 8.002831  ?        ?         ?              ?        
1 1 1 24 7  26 o 90.37210 7.007908  85.85355       12.66639  85.85355       12.66639  ?              ?         90.37210 7.007908  ?        ?         ?              ?        
1 1 1 24 7  27 o 36.17031 13.39784  14.99287       12.86026  14.99287       12.86026  ?              ?         36.17031 13.39784  ?        ?         ?              ?        
1 1 1 24 7  28 o 61.13950 11.78324  45.14016       13.89425  45.14016       13.89425  ?              ?         61.13950 11.78324  ?        ?         ?              ?        
1 1 1 24 7  29 o 31.37914 13.60126  7.528745       15.76836  7.528745       15.76836  ?              ?         31.37914 13.60126  ?        ?         ?              ?        
1 1 1 24 8  0  o 188.1658 3.729636  354.9820       14.02350  354.9820       14.02350  354.9820       14.02350  188.1658 3.729636  188.1658 3.729636  0.000000       0.000000 
1 1 1 24 8  1  o 92.65446 2.950557  86.22514       3.861310  81.23291       7.722619  91.21737       7.722619  89.96046 4.292230  95.34847 4.049682  -5.388016      5.901115 
1 1 1 24 8  2  o 139.7427 2.101029  195.6343       4.152120  196.8460       8.304239  194.4226       8.304239  140.1762 2.962071  139.3091 2.980508  0.8670959      4.202058 
1 1 1 24 8  3  o 111.0535 2.317583  123.7073       3.635124  130.9614       7.270248  116.4532       7.270248  114.3196 3.179792  107.7875 3.372491  6.532051       4.635167 
1 1 1 24 8  4  o 61.20504 4.721825  38.19304       4.022871  30.50273       8.045741  45.88334       8.045741  54.92262 7.324615  67.48746 5.960917  -12.56483      9.443649 
1 1 1 24 8  5  o 277.4689 1.902595  771.1956       7.464122  789.9690       14.92824  752.4223       14.92824  280.8518 2.657672  274.0859 2.723279  6.765961       3.805190 
1 1 1 24 8  6  o 154.6222 2.069587  239.5951       4.523710  231.7432       9.047421  247.4469       9.047421  152.0831 2.974498  157.1613 2.878388  -5.078110      4.139173 
1 1 1 24 8  7  o 84.14226 3.276104  71.39384       3.877466  79.87579       7.754931  62.91188       7.754931  89.18250 4.347787  79.10201 4.901855  10.08050       6.552209 
1 1 1 24 8  8  o 227.1372 1.664162  517.4963       5.331515  474.1817       10.66303  560.8107       10.66303  217.6024 2.450119  236.6721 2.252701  -19.06976      3.328324 
1 1 1 24 8  9  o 187.7212 1.875684  353.1887       4.976081  338.0504       9.952163  368.3269       9.952163  183.6891 2.708969  191.7533 2.595043  -8.064240      3.751368 
1 1 1 24 8  10 o 107.3445 2.850295  115.9685       4.313681  105.5317       8.627361  126.4054       8.627361  102.4831 4.209162  112.2059 3.844434  -9.722763      5.700589 
1 1 1 24 8  11 o 128.4577 2.475080  165.6970       4.491398  156.7142       8.982796  174.6798       8.982796  124.9613 3.594232  131.9541 3.403759  -6.992805      4.950160 
1 1 1 24 8  12 o 60.53328 4.937025  37.32060       4.200588  32.63534       8.401175  42.00588       8.401175  56.66328 7.413245  64.40327 6.522321  -7.739994      9.874050 
1 1 1 24 8  13 o 56.60607 5.604551  32.79689       4.459085  28.69325       8.918171  36.90055       8.918171  52.98132 8.416335  60.23082 7.403329  -7.249493      11.20910 
1 1 1 24 8  14 o 122.2525 3.172981  150.6718       5.476921  160.4948       10.95384  140.8489       10.95384  126.2699 4.337470  118.2350 4.632234  8.034943       6.345962 
1 1 1 24 8  15 o 56.01878 6.121066  32.97461       4.669115  26.98070       9.338230  38.96853       9.338230  50.29087 9.627569  61.74669 7.561725  -11.45583      12.24213 
1 1 1 24 8  16 o 53.86384 7.159331  31.13282       5.283047  38.61309       10.56609  23.65254       10.56609  61.21233 8.630692  46.51535 11.42520  14.69697       14.31866 
1 1 1 24 8  17 o 46.69482 6.722510  22.39237       5.541545  -4.911457      11.08309  49.69619       11.08309  23.91720 10.82323  69.47245 7.976607  -45.55525      13.44502 
1 1 1 24 8  18 o 41.46141 8.479436  18.53106       5.590013  27.14226       11.18003  9.919850       11.18003  49.53498 11.49679  33.38784 12.46705  16.14713       16.95887 
1 1 1 24 8  19 o 139.1086 3.424462  196.3129       6.720941  211.7096       13.44188  180.9161       13.44188  144.6427 4.646582  133.5745 5.031604  11.06816       6.848924 
1 1 1 24 8  20 o 51.39531 11.33801  29.50105       11.34159  29.50105       11.34159  ?              ?         51.39531 11.33801  ?        ?         ?              ?        
1 1 1 24 8  21 o 68.81754 5.994627  50.03546       5.751574  59.26060       11.50315  40.81033       11.50315  75.52014 7.615947  62.11493 9.259567  13.40521       11.98925 
1 1 1 24 8  22 f 96.72314 5.162424  97.27592       7.060219  95.19180       14.12044  99.36006       14.12044  95.64577 7.381632  97.80051 7.219000  -2.154732      10.32485 
1 1 1 24 8  23 o 66.63749 8.000775  46.82039       10.66303  46.82039       10.66303  ?              ?         66.63749 8.000775  ?        ?         ?              ?        
1 1 1 24 8  24 o 36.07213 12.38291  14.44356       10.79228  14.44356       10.79228  ?              ?         36.07213 12.38291  ?        ?         ?              ?        
1 1 1 24 8  25 o 38.97678 11.93649  17.80403       10.17835  17.80403       10.17835  ?              ?         38.97678 11.93649  ?        ?         ?              ?        
1 1 1 24 8  26 o 27.93066 11.92574  3.457407       11.79396  3.457407       11.79396  ?              ?         27.93066 11.92574  ?        ?         ?              ?        
1 1 1 24 8  27 o 160.9705 3.158241  265.7357       7.189467  263.7323       14.37893  267.7390       14.37893  160.3482 4.483659  161.5928 4.449128  -1.244553      6.316482 
1 1 1 24 8  28 f 24.51575 11.48200  -7.108687      14.08813  -7.108687      14.08813  ?              ?         24.51575 11.48200  ?        ?         ?              ?        
1 1 1 24 8  29 o 34.69203 13.95284  13.63575       14.83131  13.63575       14.83131  ?              ?         34.69203 13.95284  ?        ?         ?              ?        
1 1 1 24 9  0  o 118.1178 4.004047  140.2350       9.435166  140.2350       9.435166  140.2350       9.435166  118.1178 4.004047  118.1178 4.004047  0.000000       0.000000 
1 1 1 24 9  1  o 37.18835 7.185802  14.58896       3.893622  15.76836       7.787243  13.40957       7.787243  38.58033 10.00874  35.79636 10.31349  2.783974       14.37160 
1 1 1 24 9  2  o 80.98428 3.454716  66.25620       3.925934  75.70752       7.851868  56.80487       7.851868  86.81956 4.521946  75.14900 5.224200  11.67056       6.909432 
1 1 1 24 9  3  o 135.5254 2.116441  184.0665       4.055182  189.2850       8.110365  178.8481       8.110365  137.4507 2.950283  133.6002 3.035313  3.850494       4.232882 
1 1 1 24 9  4  o 177.4596 1.861727  315.5449       4.669115  328.9706       9.338230  302.1192       9.338230  181.2424 2.576172  173.6769 2.688392  7.565521       3.723454 
1 1 1 24 9  5  o 121.3768 2.485136  147.7476       4.265213  150.5749       8.530425  144.9203       8.530425  122.5415 3.480628  120.2121 3.548073  2.329384       4.970271 
1 1 1 24 9  6  o 79.87654 3.035174  64.31746       3.408938  56.41713       6.817877  72.21780       6.817877  74.93120 4.549425  84.82188 4.018938  -9.890686      6.070348 
1 1 1 24 9  7  o 30.51050 6.707861  6.527067       4.006714  17.93328       8.013429  -4.879144      8.013429  41.05525 9.867031  19.96575 9.089735  21.08950       13.41572 
1 1 1 24 9  8  o 32.07647 7.010425  9.386699       3.942090  1.550986       7.884180  17.22241       7.884180  23.94901 9.962494  40.20393 9.865746  -16.25492      14.02085 
1 1 1 24 9  9  o 111.3516 2.464240  124.4666       3.877466  130.1859       7.754931  118.7474       7.754931  113.9197 3.403683  108.7835 3.564388  5.136208       4.928481 
1 1 1 24 9  10 o 119.8042 2.765372  144.1448       4.685271  143.2724       9.370542  145.0172       9.370542  119.4401 3.922694  120.1683 3.898923  -0.7282028     5.530744 
1 1 1 24 9  11 o 127.5171 2.544455  163.2413       4.588334  165.1800       9.176668  161.3026       9.176668  128.2773 3.576887  126.7569 3.619790  1.520370       5.088910 
1 1 1 24 9  12 o 237.3106 1.873691  564.6075       6.284725  542.8129       12.56945  586.4021       12.56945  232.7186 2.700568  241.9026 2.598039  -9.184006      3.747383 
1 1 1 24 9  13 o 30.89285 5.896244  3.134284       4.055182  -16.60848      8.110365  22.87705       8.110365  15.33931 7.555763  46.44638 9.053905  -31.10707      11.79249 
1 1 1 24 9  14 o 116.4176 3.156278  136.7453       5.186110  146.6328       10.37222  126.8577       10.37222  120.6641 4.297971  112.1710 4.623397  8.493149       6.312556 
1 1 1 24 9  15 o 113.5926 3.056703  130.2505       4.895300  118.5535       9.790600  141.9476       9.790600  108.4439 4.514132  118.7413 4.122662  -10.29735      6.113405 
1 1 1 24 9  16 f 37.78561 8.498740  14.97671       5.202266  18.70877       10.40453  11.24465       10.40453  41.38409 11.92067  34.18715 12.11660  7.196941       16.99748 
1 1 1 24 9  17 o 88.84892 4.078938  80.29585       5.121486  83.78557       10.24297  76.80613       10.24297  90.81277 5.639610  86.88507 5.894552  3.927704       8.157877 
1 1 1 24 9  18 o 130.2542 3.509444  171.9172       6.462442  166.7957       12.92488  177.0386       12.92488  128.2883 5.037440  132.2202 4.887638  -3.931900      7.018889 
1 1 1 24 9  19 o 106.3450 3.916673  116.5340       5.783886  91.60513       11.56777  141.4629       11.56777  94.62423 6.112479  118.0658 4.898869  -23.44152      7.833346 
1 1 1 24 9  20 o 64.67983 6.577397  45.25325       5.703105  56.54638       11.40621  33.96014       11.40621  73.80999 7.726739  55.54967 10.64641  18.26032       13.15479 
1 1 1 24 9  21 f 73.50836 6.092201  57.17647       6.268569  48.24214       12.53714  66.11079       12.53714  67.43128 9.296233  79.58544 7.876527  -12.15416      12.18440 
1 1 1 24 9  22 o 36.45366 13.55267  13.60344       13.18338  13.60344       13.18338  ?              ?         36.45366 13.55267  ?        ?         ?              ?        
1 1 1 24 9  23 o 42.09740 11.55252  20.45363       10.01679  20.45363       10.01679  ?              ?         42.09740 11.55252  ?        ?         ?              ?        
1 1 1 24 9  24 o 44.11132 11.57490  22.74780       10.33991  22.74780       10.33991  ?              ?         44.11132 11.57490  ?        ?         ?              ?        
1 1 1 24 9  25 o 36.83868 12.40359  15.60680       10.82459  15.60680       10.82459  ?              ?         36.83868 12.40359  ?        ?         ?              ?        
1 1 1 24 9  26 o 99.36581 3.827831  102.3489       5.363828  110.9278       10.72766  93.77004       10.72766  103.6826 5.173314  95.04899 5.643224  8.633644       7.655662 
1 1 1 24 9  27 o 48.44576 12.23001  29.11330       11.85858  29.11330       11.85858  ?              ?         48.44576 12.23001  ?        ?         ?              ?        
1 1 1 24 9  28 o 59.21158 11.71285  43.68612       13.37726  43.68612       13.37726  ?              ?         59.21158 11.71285  ?        ?         ?              ?        
1 1 1 24 10 0  o 23.34823 13.99855  6.236257       11.43852  6.236257       11.43852  6.236257       11.43852  23.34823 13.99855  23.34823 13.99855  0.000000       0.000000 
1 1 1 24 10 1  o 25.19608 6.750030  4.685272       3.312002  4.135963       6.624004  5.234579       6.624004  24.62318 9.490237  25.76897 9.601407  -1.145786      13.50006 
1 1 1 24 10 2  o 130.1440 2.235245  170.0430       4.103651  156.1649       8.207302  183.9211       8.207302  124.8121 3.287863  135.4758 3.029067  -10.66365      4.470490 
1 1 1 24 10 3  o 65.16697 4.274011  43.60534       3.828998  55.25388       7.657995  31.95678       7.657995  74.10444 5.167028  56.22950 6.809588  17.87494       8.548021 
1 1 1 24 10 4  o 157.8808 2.004572  249.7572       4.475242  254.1032       8.950483  245.4113       8.950483  159.2572 2.810072  156.5045 2.859498  2.752716       4.009144 
1 1 1 24 10 5  o 113.3262 2.641865  128.8934       4.232900  125.4360       8.465800  132.3508       8.465800  111.8008 3.786108  114.8517 3.685537  -3.050835      5.283730 
1 1 1 24 10 6  o 94.03809 3.444591  89.90874       4.507554  71.57156       9.015107  108.2459       9.015107  84.28822 5.347786  103.7880 4.343041  -19.49974      6.889181 
1 1 1 24 10 7  o 116.3897 2.459828  136.8422       4.006714  114.2237       8.013429  159.4608       8.013429  106.6729 3.756074  126.1064 3.177249  -19.43346      4.919655 
1 1 1 24 10 8  o 175.1661 2.152225  307.6123       5.331515  308.7109       10.66303  306.5136       10.66303  175.4797 3.038252  174.8525 3.049150  0.6271973      4.304451 
1 1 1 24 10 9  o 62.30307 4.515244  39.29165       3.974402  37.28830       7.948804  41.29501       7.948804  60.69532 6.548120  63.91082 6.218668  -3.215500      9.030488 
1 1 1 24 10 10 o 168.8690 2.173217  286.1246       5.186110  273.3613       10.37222  298.8880       10.37222  165.0900 3.141384  172.6481 3.003862  -7.558121      4.346433 
1 1 1 24 10 11 o 107.0477 3.127376  115.3061       4.733739  112.9635       9.467479  117.6488       9.467479  105.9535 4.467752  108.1419 4.377341  -2.188400      6.254752 
1 1 1 24 10 12 o 83.68277 4.151764  73.60722       4.620646  101.8481       9.241293  45.36635       9.241293  100.5565 4.595073  66.80899 6.916205  33.74755       8.303529 
1 1 1 24 10 13 o 117.3329 2.995059  138.7971       4.959925  148.8301       9.919850  128.7642       9.919850  121.6083 4.078606  113.0575 4.387081  8.550835       5.990118 
1 1 1 24 10 14 o 33.24754 7.410989  10.67919       4.216744  17.44860       8.433488  3.909778       8.433488  40.17411 10.41275  26.32096 10.54825  13.85315       14.82198 
1 1 1 24 10 15 o 52.41461 7.715676  29.69492       5.638482  23.00630       11.27696  36.38355       11.27696  45.68100 12.13476  59.14822 9.532800  -13.46722      15.43135 
1 1 1 24 10 16 o 59.95463 6.405517  37.40139       5.428452  36.09274       10.85690  38.71003       10.85690  58.86326 9.222139  61.04599 8.892397  -2.182728      12.81103 
1 1 1 24 10 17 o 114.5772 3.574444  133.1586       5.783886  125.1775       11.56777  141.1397       11.56777  111.0944 5.206282  118.0601 4.899104  -6.965714      7.148887 
1 1 1 24 10 18 o 133.1161 3.551238  180.0275       6.672472  167.3126       13.34494  192.7424       13.34494  128.3403 5.199047  137.8920 4.838912  -9.551712      7.102475 
1 1 1 24 10 19 o 128.3961 3.032369  168.2659       5.428452  136.1960       10.85690  200.3357       10.85690  115.9075 4.683434  140.8848 3.853114  -24.97729      6.064738 
1 1 1 24 10 20 o 42.20370 12.91803  20.25976       11.92321  20.25976       11.92321  ?              ?         42.20370 12.91803  ?        ?         ?              ?        
1 1 1 24 10 21 o 27.46744 11.86535  1.098615       11.92321  1.098615       11.92321  ?              ?         27.46744 11.86535  ?        ?         ?              ?        
1 1 1 24 10 22 o 34.21148 13.55645  10.17835       13.76500  10.17835       13.76500  ?              ?         34.21148 13.55645  ?        ?         ?              ?        
1 1 1 24 10 23 o 27.13893 10.59147  5.945447       8.304239  5.945447       8.304239  ?              ?         27.13893 10.59147  ?        ?         ?              ?        
1 1 1 24 10 24 f 65.14847 7.142084  44.62317       9.305918  44.62317       9.305918  ?              ?         65.14847 7.142084  ?        ?         ?              ?        
1 1 1 24 10 25 o 29.81248 11.91786  7.496434       10.72766  7.496434       10.72766  ?              ?         29.81248 11.91786  ?        ?         ?              ?        
1 1 1 24 10 26 o 22.57635 10.56238  -7.399497      11.82627  -7.399497      11.82627  ?              ?         22.57635 10.56238  ?        ?         ?              ?        
1 1 1 24 10 27 o 120.8525 3.873587  152.3682       6.607848  141.9799       13.21570  162.7566       13.21570  116.5546 5.669316  125.1505 5.279922  -8.595909      7.747174 
1 1 1 24 10 28 o 64.14201 9.772955  47.27277       12.53714  47.27277       12.53714  ?              ?         64.14201 9.772955  ?        ?         ?              ?        
1 1 1 24 11 0  f 49.69164 12.89230  29.53336       11.05078  29.53336       11.05078  29.53336       11.05078  49.69164 12.89230  49.69164 12.89230  0.000000       0.000000 
1 1 1 24 11 1  o 76.88928 3.195705  59.43832       3.473563  57.51574       6.947125  61.36089       6.947125  75.63906 4.592288  78.13950 4.445335  -2.500443      6.391409 
1 1 1 24 11 2  o 97.55684 2.950978  95.59568       4.071339  95.87035       8.142678  95.32103       8.142678  97.69761 4.167286  97.41607 4.179330  0.2815399      5.901955 
1 1 1 24 11 3  o 32.65786 5.351433  9.370543       3.247378  -3.877466      6.494755  22.61855       6.494755  18.04607 8.207058  47.26965 6.869901  -29.22357      10.70287 
1 1 1 24 11 4  o 197.1075 1.925440  389.4430       5.363828  405.3568       10.72766  373.5292       10.72766  201.1443 2.666657  193.0706 2.778169  8.073685       3.850881 
1 1 1 24 11 5  o 62.39982 4.285587  39.55015       3.748217  33.54008       7.496434  45.56022       7.496434  57.58404 6.509124  67.21559 5.576410  -9.631550      8.571175 
1 1 1 24 11 6  o 172.9508 2.122568  300.0674       5.186110  284.2182       10.37222  315.9165       10.37222  168.3688 3.080209  177.5327 2.921213  -9.163956      4.245135 
1 1 1 24 11 7  o 75.16669 3.406009  56.88565       3.618968  54.89845       7.237936  58.87285       7.237936  73.84483 4.900774  76.48854 4.731385  -2.643715      6.812018 
1 1 1 24 11 8  o 162.0387 2.157679  263.3122       4.943769  268.4499       9.887537  258.1746       9.887537  163.6240 3.021420  160.4534 3.081125  3.170639       4.315357 
1 1 1 24 11 9  o 91.46086 3.599434  84.35103       4.652959  81.03903       9.305918  87.66303       9.305918  89.65026 5.190123  93.27147 4.988619  -3.621208      7.198868 
1 1 1 24 11 10 f 170.6229 2.237864  292.1832       5.396140  304.7365       10.79228  279.6299       10.79228  174.3015 3.095865  166.9442 3.232301  7.357315       4.475729 
1 1 1 24 11 11 o 160.4818 2.256958  258.4977       5.121486  253.2308       10.24297  263.7646       10.24297  158.8408 3.224289  162.1227 3.159018  -3.281937      4.513915 
1 1 1 24 11 12 o 97.46042 3.540007  95.90264       4.879144  96.35503       9.758288  95.45028       9.758288  97.69249 4.994391  97.22834 5.018233  0.4641495      7.080014 
1 1 1 24 11 13 o 69.36420 5.171762  49.13072       5.073017  48.56526       10.14603  49.69619       10.14603  68.95659 7.356828  69.77180 7.270872  -0.8152084     10.34352 
1 1 1 24 11 14 o 163.4528 2.475455  268.6922       5.719262  278.5636       11.43852  258.8209       11.43852  166.4724 3.435562  160.4331 3.564888  6.039276       4.950911 
1 1 1 24 11 15 o 97.75226 3.742317  98.43916       5.040706  123.5619       10.08141  73.31641       10.08141  110.6025 4.557498  84.90204 5.937084  25.70043       7.484635 
1 1 1 24 11 16 o 73.56856 5.054439  55.72241       5.234579  49.72849       10.46916  61.71633       10.46916  69.49487 7.532325  77.64226 6.741920  -8.147392      10.10888 
1 1 1 24 11 17 o 72.93146 5.648228  55.59317       5.735418  66.43391       11.47084  44.75242       11.47084  80.36361 7.136835  65.49931 8.756455  14.86430       11.29646 
1 1 1 24 11 18 o 81.30397 4.558202  68.51806       5.153798  82.49309       10.30760  54.54301       10.30760  89.89828 5.732922  72.70966 7.088189  17.18862       9.116404 
1 1 1 24 11 19 o 92.76756 4.582281  89.32712       5.913135  71.28075       11.82627  107.3735       11.82627  83.04090 7.120750  102.4942 5.769238  -19.45332      9.164561 
1 1 1 24 11 20 o 87.69203 4.822772  80.39278       5.864666  62.81494       11.72933  97.97063       11.72933  77.66955 7.550793  97.71452 6.001837  -20.04498      9.645544 
1 1 1 24 11 21 o 64.38409 8.531729  43.97693       10.98615  43.97693       10.98615  ?              ?         64.38409 8.531729  ?        ?         ?              ?        
1 1 1 24 11 22 o 119.3777 4.320983  149.0078       7.140999  182.9518       14.28200  115.0638       14.28200  133.5948 5.345268  105.1607 6.790558  28.43407       8.641966 
1 1 1 24 11 23 o 28.70972 11.40224  6.559380       9.758288  6.559380       9.758288  ?              ?         28.70972 11.40224  ?        ?         ?              ?        
1 1 1 24 11 24 o 66.68027 7.559515  47.07890       10.08141  47.07890       10.08141  ?              ?         66.68027 7.559515  ?        ?         ?              ?        
1 1 1 24 11 25 o 43.16958 10.94545  22.03693       9.467479  22.03693       9.467479  ?              ?         43.16958 10.94545  ?        ?         ?              ?        
1 1 1 24 11 26 o 37.06342 12.49582  16.80235       10.98615  16.80235       10.98615  ?              ?         37.06342 12.49582  ?        ?         ?              ?        
1 1 1 24 11 27 o 72.55756 7.659714  57.74192       11.11540  57.74192       11.11540  ?              ?         72.55756 7.659714  ?        ?         ?              ?        
1 1 1 24 12 0  o 123.4285 4.740503  153.4830       11.66471  153.4830       11.66471  153.4830       11.66471  123.4285 4.740503  123.4285 4.740503  0.000000       0.000000 
1 1 1 24 12 1  o 30.26056 6.792509  5.153799       4.232900  18.38565       8.465800  -8.078053      8.465800  41.47951 10.25059  19.04161 8.915047  22.43789       13.58502 
1 1 1 24 12 2  o 116.7577 2.561000  137.0684       4.216744  148.9270       8.433488  125.2098       8.433488  121.8359 3.461002  111.6794 3.775759  10.15657       5.122001 
1 1 1 24 12 3  o 117.5761 2.837887  138.8779       4.717583  135.2912       9.435166  142.4646       9.435166  116.0509 4.065100  119.1014 3.960982  -3.050499      5.675774 
1 1 1 24 12 4  o 67.61016 3.948014  46.31956       3.748217  40.03483       7.496434  52.60429       7.496434  62.96239 5.953105  72.25793 5.187274  -9.295536      7.896029 
1 1 1 24 12 5  o 117.3662 2.842845  138.7163       4.701427  125.1452       9.402855  152.2875       9.402855  111.5846 4.213328  123.1477 3.817714  -11.56306      5.685690 
1 1 1 24 12 6  o 70.50523 3.788295  50.24549       3.764373  54.99538       7.528745  45.49560       7.528745  73.87370 5.095687  67.13676 5.607022  6.736938       7.576591 
1 1 1 24 12 7  o 42.55054 7.248393  19.51658       4.410617  25.84977       8.821234  13.18338       8.821234  49.44460 9.262774  35.65648 11.15158  13.78813       14.49679 
1 1 1 24 12 8  o 83.06766 3.389487  69.58435       3.974402  74.44734       7.948804  64.72137       7.948804  85.99478 4.621679  80.14053 4.959291  5.854248       6.778974 
1 1 1 24 12 9  o 86.75951 3.720785  77.29082       4.442930  97.51826       8.885859  57.06337       8.885859  98.41670 4.514406  75.10231 5.915836  23.31439       7.441571 
1 1 1 24 12 10 o 73.39235 4.373792  54.75305       4.523710  59.97147       9.047421  49.53463       9.047421  76.94751 5.878956  69.83720 6.477508  7.110313       8.747584 
1 1 1 24 12 11 o 36.22203 8.136013  13.50651       4.782208  9.790600       9.564416  17.22241       9.564416  32.49570 11.60705  39.94836 11.40418  -7.452663      16.27203 
1 1 1 24 12 12 o 36.44070 7.806956  13.84578       4.523710  8.982796       9.047421  18.70877       9.047421  31.35958 11.28022  41.52182 10.79588  -10.16225      15.61391 
1 1 1 24 12 13 o 156.9339 2.322184  247.4631       5.153798  246.8653       10.30760  248.0609       10.30760  156.7434 3.288047  157.1243 3.280076  -0.3809052     4.644368 
1 1 1 24 12 14 o 54.05075 7.082904  31.53672       5.234579  24.00798       10.46916  39.06547       10.46916  46.67772 11.31567  61.42378 8.522072  -14.74606      14.16581 
1 1 1 24 12 15 o 96.30055 4.204767  94.69094       5.703105  85.01344       11.40621  104.3684       11.40621  91.27592 6.248205  101.3252 5.628517  -10.04927      8.409534 
1 1 1 24 12 16 o 69.61225 6.457664  54.07449       5.606169  29.14562       11.21234  79.00336       11.21234  51.32960 11.23047  87.89490 6.378264  -36.56530      12.91533 
1 1 1 24 12 17 o 58.27219 6.829135  36.59358       5.444608  42.07050       10.88922  31.11666       10.88922  63.40251 8.587371  53.14188 10.62099  10.26063       13.65827 
1 1 1 24 12 18 o 74.82814 5.787251  58.43664       6.123165  59.64835       12.24633  57.22493       12.24633  75.63779 8.095378  74.01848 8.272482  1.619316       11.57450 
1 1 1 24 12 19 o 142.2663 3.164723  205.3118       6.365506  199.8187       12.73101  210.8049       12.73101  140.3358 4.535912  144.1969 4.414454  -3.861130      6.329447 
1 1 1 24 12 20 o 46.64738 11.68555  25.04197       10.88922  25.04197       10.88922  ?              ?         46.64738 11.68555  ?        ?         ?              ?        
1 1 1 24 12 21 o 29.61540 12.29990  4.976081       11.98783  4.976081       11.98783  ?              ?         29.61540 12.29990  ?        ?         ?              ?        
1 1 1 24 12 22 o 36.87790 13.49121  14.79899       12.98951  14.79899       12.98951  ?              ?         36.87790 13.49121  ?        ?         ?              ?        
1 1 1 24 12 23 o 16.49398 8.084785  -16.09148      9.047421  -16.09148      9.047421  ?              ?         16.49398 8.084785  ?        ?         ?              ?        
1 1 1 24 12 24 o 29.44331 11.17626  8.433488       9.079732  8.433488       9.079732  ?              ?         29.44331 11.17626  ?        ?         ?              ?        
1 1 1 24 12 25 o 37.85437 11.15881  17.15779       9.015107  17.15779       9.015107  ?              ?         37.85437 11.15881  ?        ?         ?              ?        
1 1 1 24 12 26 o 65.87704 6.670703  46.20646       8.788922  46.20646       8.788922  ?              ?         65.87704 6.670703  ?        ?         ?              ?        
1 1 1 24 13 0  o 130.4174 4.546093  171.2224       11.82627  171.2224       11.82627  171.2224       11.82627  130.4174 4.546093  130.4174 4.546093  0.000000       0.000000 
1 1 1 24 13 1  o 65.94614 4.453581  44.00924       4.152120  42.71674       8.304239  45.30172       8.304239  64.96618 6.391202  66.92609 6.204037  -1.959915      8.907163 
1 1 1 24 13 2  o 95.18948 3.456187  91.45972       4.636803  82.81619       9.273605  100.1032       9.273605  90.64931 5.115100  99.72964 4.649373  -9.080330      6.912374 
1 1 1 24 13 3  o 160.6978 1.948296  258.8693       4.426773  252.7138       8.853546  265.0248       8.853546  158.7826 2.787947  162.6130 2.722275  -3.830475      3.896592 
1 1 1 24 13 4  o 67.11149 4.722837  46.54575       4.345993  59.45447       8.691985  33.63702       8.691985  76.72887 5.664091  57.49411 7.559023  19.23476       9.445674 
1 1 1 24 13 5  o 200.8770 1.916761  404.4681       5.444608  411.3022       10.88922  397.6341       10.88922  202.5781 2.687659  199.1760 2.733567  3.402130       3.833523 
1 1 1 24 13 6  o 129.9702 2.481026  169.6876       4.556022  178.1049       9.112044  161.2703       9.112044  133.2084 3.420221  126.7320 3.595004  6.476357       4.962053 
1 1 1 24 13 7  o 65.32647 5.010964  43.63764       4.588334  50.21318       9.176668  37.06211       9.176668  70.35929 6.521291  60.29364 7.609981  10.06565       10.02193 
1 1 1 24 13 8  o 31.17076 7.552984  7.835711       4.459085  15.73605       8.918171  -0.6462443E-01 8.918171  38.32676 11.03522  24.01476 10.31572  14.31200       15.10597 
1 1 1 24 13 9  o 55.27592 6.462120  31.97293       4.943769  30.43811       9.887537  33.50777       9.887537  53.48540 9.590898  57.06645 8.663179  -3.581043      12.92424 
1 1 1 24 13 10 o 101.5289 3.275360  103.9646       4.701427  101.0080       9.402855  106.9211       9.402855  100.0729 4.698004  102.9849 4.565161  -2.912041      6.550720 
1 1 1 24 13 11 o 102.2478 3.580167  105.7579       5.169954  112.0265       10.33991  99.48930       10.33991  105.3132 4.909122  99.18244 5.212570  6.130768       7.160333 
1 1 1 24 13 12 o 71.29330 4.855369  51.92573       4.895300  52.24885       9.790600  51.60260       9.790600  71.51991 6.844668  71.06668 6.888320  0.4532318      9.710738 
1 1 1 24 13 13 o 72.09749 4.763043  53.21821       4.846832  56.99874       9.693664  49.43769       9.693664  74.71931 6.486721  69.47567 6.976302  5.243637       9.526087 
1 1 1 24 13 14 o 81.61113 4.893969  71.89468       5.169954  104.0776       10.33991  39.71171       10.33991  101.3284 5.102177  61.89387 8.352935  39.43453       9.787938 
1 1 1 24 13 15 o 32.40960 12.78120  7.851868       12.18170  7.851868       12.18170  ?              ?         32.40960 12.78120  ?        ?         ?              ?        
1 1 1 24 13 16 o 88.27104 4.209365  79.69807       5.250735  76.19220       10.50147  83.20395       10.50147  86.28518 6.085326  90.25690 5.817544  -3.971718      8.418730 
1 1 1 24 13 17 o 39.97780 13.10572  17.64247       12.08477  17.64247       12.08477  ?              ?         39.97780 13.10572  ?        ?         ?              ?        
1 1 1 24 13 18 o 32.49638 12.10787  9.887537       10.53378  9.887537       10.53378  ?              ?         32.49638 12.10787  ?        ?         ?              ?        
1 1 1 24 13 19 o 27.86952 11.43889  4.459085       10.21066  4.459085       10.21066  ?              ?         27.86952 11.43889  ?        ?         ?              ?        
1 1 1 24 13 20 o 50.21321 11.58528  29.01637       11.40621  29.01637       11.40621  ?              ?         50.21321 11.58528  ?        ?         ?              ?        
1 1 1 24 13 21 o 31.05721 12.54190  7.334872       12.05246  7.334872       12.05246  ?              ?         31.05721 12.54190  ?        ?         ?              ?        
1 1 1 24 13 22 o 56.51174 7.204413  33.60470       8.142678  33.60470       8.142678  ?              ?         56.51174 7.204413  ?        ?         ?              ?        
1 1 1 24 13 23 o 52.17388 8.329824  29.30718       8.691985  29.30718       8.691985  ?              ?         52.17388 8.329824  ?        ?         ?              ?        
1 1 1 24 13 24 o 56.97086 7.032920  34.41251       8.013429  34.41251       8.013429  ?              ?         56.97086 7.032920  ?        ?         ?              ?        
1 1 1 24 13 25 o 98.18293 3.916316  98.39069       7.690307  98.39069       7.690307  ?              ?         98.18293 3.916316  ?        ?         ?              ?        
1 1 1 24 14 0  o 217.8800 3.813993  476.2497       16.60848  476.2497       16.60848  476.2497       16.60848  217.8800 3.813993  217.8800 3.813993  0.000000       0.000000 
1 1 1 24 14 1  o 63.45342 4.758370  41.06882       4.232900  34.92950       8.465800  47.20815       8.465800  58.61576 7.221437  68.29108 6.198321  -9.675327      9.516740 
1 1 1 24 14 2  o 167.4617 1.958960  281.2293       4.636803  270.5179       9.273605  291.9409       9.273605  164.2635 2.822783  170.6599 2.716984  -6.396393      3.917921 
1 1 1 24 14 3  o 92.17429 3.516298  86.77446       4.491398  67.01553       8.982796  106.5334       8.982796  81.45605 5.513891  102.8925 4.365135  -21.43648      7.032596 
1 1 1 24 14 4  f 183.3775 1.984377  337.5495       5.137642  315.1733       10.27528  359.9258       10.27528  177.2763 2.898098  189.4786 2.711463  -12.20229      3.968753 
1 1 1 24 14 5  o 130.5298 2.398161  171.0931       4.426773  169.4129       8.853546  172.7734       8.853546  129.8862 3.408193  131.1734 3.374748  -1.287231      4.796322 
1 1 1 24 14 6  o 40.48898 6.303674  16.70541       4.329836  33.83089       8.659673  -0.4200588     8.659673  57.54905 7.523732  23.42890 10.11626  34.12015       12.60735 
1 1 1 24 14 7  o 69.59727 4.450719  49.19534       4.378305  47.36971       8.756610  51.02098       8.756610  68.28570 6.411746  70.90884 6.174554  -2.623146      8.901438 
1 1 1 24 14 8  o 105.9774 3.371982  113.4967       5.040706  122.8187       10.08141  104.1746       10.08141  110.3756 4.566867  101.5793 4.962336  8.796288       6.743964 
1 1 1 24 14 9  o 80.73834 4.516337  66.43391       5.137642  59.93916       10.27528  72.92867       10.27528  76.71624 6.696942  84.76044 6.061368  -8.044205      9.032675 
1 1 1 24 14 10 o 43.95206 7.507326  21.05141       4.620646  21.48762       9.241293  20.61519       9.241293  44.42559 10.54497  43.47852 10.68847  0.9470749      15.01465 
1 1 1 24 14 11 o 42.78618 7.291337  19.19345       5.089174  4.652959       10.17835  33.73395       10.17835  28.56883 11.53032  57.00353 8.927823  -28.43470      14.58267 
1 1 1 24 14 12 o 35.13869 8.113792  11.98783       5.008393  4.362149       10.01679  19.61351       10.01679  28.12691 11.40274  42.15047 11.54608  -14.02356      16.22758 
1 1 1 24 14 13 o 80.11688 4.761219  67.29018       5.186110  88.05078       10.37222  46.52959       10.37222  93.07333 5.572069  67.16044 7.721972  25.91290       9.522437 
1 1 1 24 14 14 o 65.49557 5.841092  45.20479       5.283047  55.99707       10.56609  34.41251       10.56609  73.73451 7.164958  57.25664 9.226960  16.47787       11.68218 
1 1 1 24 14 15 o 71.78725 5.506818  53.50903       5.590013  54.41376       11.18003  52.60429       11.18003  72.41740 7.719157  71.15709 7.855876  1.260315       11.01364 
1 1 1 24 14 16 o 57.76646 10.29874  36.54511       11.47084  36.54511       11.47084  ?              ?         57.76646 10.29874  ?        ?         ?              ?        
1 1 1 24 14 17 o 41.97660 12.27688  20.03357       10.95384  20.03357       10.95384  ?              ?         41.97660 12.27688  ?        ?         ?              ?        
1 1 1 24 14 18 o 49.48860 10.62231  27.53000       10.21066  27.53000       10.21066  ?              ?         49.48860 10.62231  ?        ?         ?              ?        
1 1 1 24 14 19 o 91.10041 4.977998  86.62904       6.397818  93.31767       12.79564  79.94042       12.79564  94.77143 6.750788  87.42939 7.317698  7.342041       9.955996 
1 1 1 24 14 20 o 92.44105 4.575255  88.72934       5.977760  92.12212       11.95552  85.33656       11.95552  94.27615 6.340691  90.60594 6.597536  3.670212       9.150511 
1 1 1 24 14 21 o 25.72244 11.58248  -2.617289      12.53714  -2.617289      12.53714  ?              ?         25.72244 11.58248  ?        ?         ?              ?        
1 1 1 24 14 22 o 112.0363 3.819104  129.5074       6.042384  137.2946       12.08477  121.7201       12.08477  115.5116 5.230975  108.5610 5.565889  6.950645       7.638208 
1 1 1 24 14 23 o 34.89989 9.936396  14.05581       7.270248  14.05581       7.270248  ?              ?         34.89989 9.936396  ?        ?         ?              ?        
1 1 1 24 14 24 o 69.86201 4.301388  50.01931       6.010072  50.01931       6.010072  ?              ?         69.86201 4.301388  ?        ?         ?              ?        
1 1 1 24 15 0  o 95.15287 6.950685  92.80067       13.08645  92.80067       13.08645  92.80067       13.08645  95.15287 6.950685  95.15287 6.950685  0.000000       0.000000 
1 1 1 24 15 1  o 112.9470 2.872536  128.3764       4.588334  128.2472       9.176668  128.5057       9.176668  112.8898 4.064436  113.0042 4.060321  -0.1144257     5.745072 
1 1 1 24 15 2  o 48.12206 6.395383  25.36509       4.168275  13.70038       8.336551  37.02979       8.336551  35.94347 10.76202  60.30063 6.912490  -24.35716      12.79077 
1 1 1 24 15 3  o 24.89343 7.369701  0.3554342      4.539866  -4.879144      9.079732  5.590013       9.079732  21.40173 9.725326  28.38514 11.07556  -6.983418      14.73940 
1 1 1 24 15 4  o 63.06715 5.292940  41.77969       4.507554  27.85313       9.015107  55.70625       9.015107  52.02610 8.664024  74.10822 6.082394  -22.08212      10.58588 
1 1 1 24 15 5  o 23.44518 7.121807  -3.295846      4.620646  -11.95552      9.241293  5.363828       9.241293  18.53717 8.866005  28.35320 11.14785  -9.816025      14.24361 
1 1 1 24 15 6  o 26.61013 7.426540  4.523710       4.119807  4.071339       8.239614  4.976081       8.239614  26.22888 10.45840  26.99139 10.54684  -0.7625046     14.85308 
1 1 1 24 15 7  o 56.92952 5.684279  33.31390       4.572178  34.92950       9.144357  31.69828       9.144357  58.34848 7.835986  55.51056 8.236591  2.837917       11.36856 
1 1 1 24 15 8  o 24.76807 7.337068  -1.890265      4.782208  7.528745       9.564416  -11.30927      9.564416  30.35510 11.48582  19.18105 9.132701  11.17405       14.67414 
1 1 1 24 15 9  o 85.96086 4.146954  75.10974       5.040706  73.76878       10.08141  76.45070       10.08141  85.18089 5.917648  86.74084 5.811225  -1.559959      8.293907 
1 1 1 24 15 10 o 40.18624 6.668591  16.33383       4.604490  0.3231221      9.208981  32.34452       9.208981  24.45090 10.49211  55.92159 8.233833  -31.47069      13.33718 
1 1 1 24 15 11 o 136.5061 2.725486  188.0409       5.250735  174.2598       10.50147  201.8221       10.50147  131.4583 3.994221  141.5539 3.709353  -10.09564      5.450972 
1 1 1 24 15 12 o 89.41616 4.401391  81.86300       5.541545  90.47420       11.08309  73.25179       11.08309  94.23140 5.880783  84.60092 6.550218  9.630478       8.802782 
1 1 1 24 15 13 o 89.60208 4.185500  82.21843       5.283047  74.02729       10.56609  90.40958       10.56609  85.03123 6.213067  94.17294 5.609942  -9.141701      8.371000 
1 1 1 24 15 14 o 31.54570 12.42657  7.593370       11.50315  7.593370       11.50315  ?              ?         31.54570 12.42657  ?        ?         ?              ?        
1 1 1 24 15 15 o 36.20733 12.29203  13.95888       10.63072  13.95888       10.63072  ?              ?         36.20733 12.29203  ?        ?         ?              ?        
1 1 1 24 15 16 o 34.88134 11.63954  13.05413       9.532103  13.05413       9.532103  ?              ?         34.88134 11.63954  ?        ?         ?              ?        
1 1 1 24 15 17 o 84.62906 4.729833  74.86741       5.573857  89.40790       11.14771  60.32690       11.14771  93.21979 5.979264  76.03833 7.330326  17.18146       9.459665 
1 1 1 24 15 18 o 99.91425 3.773448  102.2682       5.331515  103.6253       10.66303  100.9110       10.66303  100.5934 5.300066  99.23511 5.372610  1.358276       7.546896 
1 1 1 24 15 19 o 76.61617 5.155621  61.60323       5.573857  66.11079       11.14771  57.09568       11.14771  79.55782 7.006046  73.67452 7.565515  5.883293       10.31124 
1 1 1 24 15 20 f 28.48350 11.50535  5.913135       10.14603  5.913135       10.14603  ?              ?         28.48350 11.50535  ?        ?         ?              ?        
1 1 1 24 15 21 o 80.86287 7.172690  68.88964       11.60008  68.88964       11.60008  ?              ?         80.86287 7.172690  ?        ?         ?              ?        
1 1 1 24 15 22 o 22.11138 9.222986  2.229543       6.785565  2.229543       6.785565  ?              ?         22.11138 9.222986  ?        ?         ?              ?        
1 1 1 24 15 23 o 91.87606 3.147657  85.53043       5.783886  85.53043       5.783886  ?              ?         91.87606 3.147657  ?        ?         ?              ?        
1 1 1 24 16 0  o 35.52948 14.97156  18.45027       10.66303  18.45027       10.66303  18.45027       10.66303  35.52948 14.97156  35.52948 14.97156  0.000000       0.000000 
1 1 1 24 16 1  o 35.22702 6.617214  12.14939       4.006714  23.68485       8.013429  0.6139321      8.013429  47.21738 8.813294  23.23666 9.872991  23.98072       13.23443 
1 1 1 24 16 2  o 105.0856 3.011482  111.2671       4.475242  109.9908       8.950483  112.5434       8.950483  104.4783 4.283418  105.6928 4.234196  -1.214561      6.022963 
1 1 1 24 16 3  f 28.37335 7.628793  4.830676       4.539866  11.27696       9.079732  -1.615611      9.079732  33.55679 11.36001  23.18990 10.18549  10.36689       15.25759 
1 1 1 24 16 4  o 73.02846 4.569246  54.31683       4.717583  55.83551       9.435166  52.79816       9.435166  74.06824 6.369239  71.98868 6.553230  2.079567       9.138492 
1 1 1 24 16 5  o 48.45024 7.136813  25.94671       4.943769  39.77633       9.887537  12.11708       9.887537  62.18433 7.950184  34.71615 11.85458  27.46819       14.27363 
1 1 1 24 16 6  o 24.32826 7.318964  0.2584978      4.491398  -2.875787      8.982796  3.392782       8.982796  22.25677 9.919438  26.39975 10.76446  -4.142982      14.63793 
1 1 1 24 16 7  o 42.83340 7.995927  20.19513       4.943769  22.87705       9.887537  17.51322       9.887537  45.64009 10.95481  40.02672 11.65038  5.613377       15.99185 
1 1 1 24 16 8  o 44.07930 8.299089  21.53609       5.266891  21.68149       10.53378  21.39068       10.53378  44.22714 11.71875  43.93145 11.75459  0.2956848      16.59818 
1 1 1 24 16 9  o 122.3136 3.175204  151.4635       5.476921  138.4901       10.95384  164.4369       10.95384  117.0103 4.680717  127.6169 4.291688  -10.60663      6.350409 
1 1 1 24 16 10 o 35.89609 8.269775  13.52266       4.879144  10.69534       9.758288  16.34998       9.758288  33.10928 11.73430  38.68290 11.65602  -5.573620      16.53955 
1 1 1 24 16 11 f 28.72367 11.85176  4.039027       11.01847  4.039027       11.01847  ?              ?         28.72367 11.85176  ?        ?         ?              ?        
1 1 1 24 16 12 o 44.34442 12.50444  22.29543       11.56777  22.29543       11.56777  ?              ?         44.34442 12.50444  ?        ?         ?              ?        
1 1 1 24 16 13 o 24.83181 11.11182  -3.198909      11.37390  -3.198909      11.37390  ?              ?         24.83181 11.11182  ?        ?         ?              ?        
1 1 1 24 16 14 o 62.73255 9.245667  41.68275       11.60008  41.68275       11.60008  ?              ?         62.73255 9.245667  ?        ?         ?              ?        
1 1 1 24 16 15 o 45.58232 12.54728  23.97566       11.79396  23.97566       11.79396  ?              ?         45.58232 12.54728  ?        ?         ?              ?        
1 1 1 24 16 16 o 77.26632 5.277051  62.54029       5.751574  67.46790       11.50315  57.61268       11.50315  80.45504 7.148805  74.07760 7.764256  6.377441       10.55410 
1 1 1 24 16 17 o 28.53423 11.61365  5.299203       10.43684  5.299203       10.43684  ?              ?         28.53423 11.61365  ?        ?         ?              ?        
1 1 1 24 16 18 o 85.31316 4.601900  75.69136       5.541545  70.47294       11.08309  80.90978       11.08309  82.25477 6.737050  88.37155 6.270734  -6.116783      9.203800 
1 1 1 24 16 19 f 51.82254 10.02219  30.27654       10.01679  30.27654       10.01679  ?              ?         51.82254 10.02219  ?        ?         ?              ?        
1 1 1 24 16 20 o 42.41705 11.97166  21.39068       10.59841  21.39068       10.59841  ?              ?         42.41705 11.97166  ?        ?         ?              ?        
1 1 1 24 16 21 o 99.95251 3.946674  106.1133       5.347671  72.63786       10.69534  139.5888       10.69534  83.20684 6.426961  116.6982 4.582480  -33.49136      7.893349 
1 1 1 24 16 22 o 28.20891 8.857387  8.885859       5.557701  8.885859       5.557701  ?              ?         28.20891 8.857387  ?        ?         ?              ?        
1 1 1 24 16 23 o 53.63277 14.73566  39.45321       16.28536  39.45321       16.28536  ?              ?         53.63277 14.73566  ?        ?         ?              ?        
1 1 1 24 17 0  o 13.56293 9.827727  -21.32606      13.02182  -21.32606      13.02182  -21.32606      13.02182  13.56293 9.827727  13.56293 9.827727  0.000000       0.000000 
1 1 1 24 17 1  f 131.1763 2.700198  173.3065       5.008393  176.8124       10.01679  169.8007       10.01679  132.5126 3.779559  129.8400 3.857358  2.672653       5.400396 
1 1 1 24 17 2  f 34.71857 7.569812  10.93768       4.782208  22.03693       9.564416  -0.1615611     9.564416  44.83392 10.78254  24.60324 10.62756  20.23068       15.13962 
1 1 1 24 17 3  o 39.97324 7.781263  17.36781       4.717583  23.58792       9.435166  11.14771       9.435166  46.48829 10.40890  33.45818 11.56923  13.03011       15.56253 
1 1 1 24 17 4  o 88.70100 3.662202  79.81117       4.588334  84.30257       9.176668  75.31978       9.176668  91.23276 5.029262  86.16924 5.324794  5.063515       7.324405 
1 1 1 24 17 5  o 86.49004 3.371478  76.11142       4.087495  64.62443       8.174990  87.59841       8.174990  79.84939 5.119006  93.13068 4.388988  -13.28130      6.742955 
1 1 1 24 17 6  o 39.34447 7.846469  16.96391       4.572178  15.08980       9.144357  18.83802       9.144357  37.31441 11.29139  41.37453 10.89830  -4.060120      15.69294 
1 1 1 24 17 7  o 27.52642 7.587330  -0.3554344     5.137642  13.47419       10.27528  -14.18506      10.27528  35.97704 12.08478  19.07581 9.177607  16.90123       15.17466 
1 1 1 24 17 8  o 18.23126 6.234754  -14.83131      4.911457  -15.73605      9.822913  -13.92656      9.822913  17.94174 8.707287  18.52078 8.925904  -0.5790405     12.46951 
1 1 1 24 17 9  o 77.77016 4.586977  62.42720       4.992237  52.31347       9.984474  72.54092       9.984474  71.26784 7.004895  84.27247 5.923924  -13.00463      9.173954 
1 1 1 24 17 10 o 65.26441 5.349712  44.26773       4.911457  49.34075       9.822913  39.19472       9.822913  69.15092 7.102517  61.37790 8.001996  7.773026       10.69942 
1 1 1 24 17 11 o 31.62988 11.92355  8.853546       10.27528  8.853546       10.27528  ?              ?         31.62988 11.92355  ?        ?         ?              ?        
1 1 1 24 17 12 o 65.00578 8.698668  44.42929       11.30927  44.42929       11.30927  ?              ?         65.00578 8.698668  ?        ?         ?              ?        
1 1 1 24 17 13 f 121.8047 3.484510  151.0596       5.993915  141.9799       11.98783  160.1393       11.98783  118.0775 5.076256  125.5318 4.774817  -7.454346      6.969021 
1 1 1 24 17 14 o 44.46633 12.23130  22.84473       11.21234  22.84473       11.21234  ?              ?         44.46633 12.23130  ?        ?         ?              ?        
1 1 1 24 17 15 o 31.04611 11.46488  9.338230       9.402855  9.338230       9.402855  ?              ?         31.04611 11.46488  ?        ?         ?              ?        
1 1 1 24 17 16 o 68.97231 5.456358  50.48783       5.234579  60.48846       10.46916  40.48721       10.46916  76.22205 6.867539  61.72257 8.480819  14.49949       10.91272 
1 1 1 24 17 17 o 57.03979 9.262037  35.15569       10.56609  35.15569       10.56609  ?              ?         57.03979 9.262037  ?        ?         ?              ?        
1 1 1 24 17 18 o 57.84209 9.524608  36.51280       11.01847  36.51280       11.01847  ?              ?         57.84209 9.524608  ?        ?         ?              ?        
1 1 1 24 17 19 o 53.31907 10.21197  32.31221       10.50147  32.31221       10.50147  ?              ?         53.31907 10.21197  ?        ?         ?              ?        
1 1 1 24 17 20 o 40.58694 11.16158  19.58120       9.338230  19.58120       9.338230  ?              ?         40.58694 11.16158  ?        ?         ?              ?        
1 1 1 24 17 21 o 65.57696 7.366423  46.10952       9.661352  46.10952       9.661352  ?              ?         65.57696 7.366423  ?        ?         ?              ?        
1 1 1 24 17 22 o 28.81921 12.85650  1.809484       15.12212  1.809484       15.12212  ?              ?         28.81921 12.85650  ?        ?         ?              ?        
1 1 1 24 18 0  f 15.65127 11.10677  -13.60344      13.44188  -13.60344      13.44188  -13.60344      13.44188  15.65127 11.10677  15.65127 11.10677  0.000000       0.000000 
1 1 1 24 18 1  o 53.53233 6.103444  29.79186       4.620646  29.92111       9.241293  29.66261       9.241293  53.65305 8.612086  53.41161 8.651016  0.2414360      12.20689 
1 1 1 24 18 2  o 30.95531 7.537389  5.638482       4.879144  -7.076375      9.758288  18.35334       9.758288  21.12427 9.770712  40.78635 11.47964  -19.66208      15.07478 
1 1 1 24 18 3  o 85.80650 4.420795  75.19052       5.363828  73.76878       10.72766  76.61227       10.72766  84.97805 6.312016  86.63496 6.191297  -1.656914      8.841590 
1 1 1 24 18 4  o 71.04740 5.527335  52.70122       5.460764  42.00588       10.92153  63.39656       10.92153  63.52050 8.596853  78.57431 6.949808  -15.05381      11.05467 
1 1 1 24 18 5  o 130.0470 2.919122  170.8993       5.363828  179.2035       10.72766  162.5951       10.72766  133.2397 4.025697  126.8542 4.228342  6.385567       5.838245 
1 1 1 24 18 6  o 39.59074 11.87645  17.38397       10.14603  17.38397       10.14603  ?              ?         39.59074 11.87645  ?        ?         ?              ?        
1 1 1 24 18 7  o 55.83845 7.074034  36.44818       5.331515  59.84222       10.66303  13.05413       10.66303  76.18893 6.997757  35.48798 12.29631  40.70095       14.14807 
1 1 1 24 18 8  o 42.11487 12.09563  19.93664       10.72766  19.93664       10.72766  ?              ?         42.11487 12.09563  ?        ?         ?              ?        
1 1 1 24 18 9  o 28.69492 11.62614  4.976081       10.40453  4.976081       10.40453  ?              ?         28.69492 11.62614  ?        ?         ?              ?        
1 1 1 24 18 10 o 26.70612 11.28422  2.197231       10.37222  2.197231       10.37222  ?              ?         26.70612 11.28422  ?        ?         ?              ?        
1 1 1 24 18 11 o 50.91409 10.68545  28.88712       10.53378  28.88712       10.53378  ?              ?         50.91409 10.68545  ?        ?         ?              ?        
1 1 1 24 18 12 o 26.89669 11.38773  2.358792       10.59841  2.358792       10.59841  ?              ?         26.89669 11.38773  ?        ?         ?              ?        
1 1 1 24 18 13 f 46.10038 11.48809  24.42803       10.56609  24.42803       10.56609  ?              ?         46.10038 11.48809  ?        ?         ?              ?        
1 1 1 24 18 14 o 59.27874 9.838864  38.06379       11.66471  38.06379       11.66471  ?              ?         59.27874 9.838864  ?        ?         ?              ?        
1 1 1 24 18 15 o 45.40214 10.87369  23.58792       9.758288  23.58792       9.758288  ?              ?         45.40214 10.87369  ?        ?         ?              ?        
1 1 1 24 18 16 o 76.97583 7.534889  62.52414       11.60008  62.52414       11.60008  ?              ?         76.97583 7.534889  ?        ?         ?              ?        
1 1 1 24 18 17 o 26.29391 11.43418  1.066303       11.21234  1.066303       11.21234  ?              ?         26.29391 11.43418  ?        ?         ?              ?        
1 1 1 24 18 18 o 113.4535 3.302403  132.3185       5.266891  116.0332       10.53378  148.6039       10.53378  106.2764 4.955842  120.6306 4.366131  -14.35422      6.604806 
1 1 1 24 18 19 f 75.94756 7.105087  61.16702       10.79228  61.16702       10.79228  ?              ?         75.94756 7.105087  ?        ?         ?              ?        
1 1 1 24 18 20 o 58.25878 7.931245  36.80361       9.241293  36.80361       9.241293  ?              ?         58.25878 7.931245  ?        ?         ?              ?        
1 1 1 24 18 21 o 25.39932 10.12581  5.428452       7.722619  5.428452       7.722619  ?              ?         25.39932 10.12581  ?        ?         ?              ?        
1 1 1 24 19 0  o 54.92177 15.41246  38.16072       14.63743  38.16072       14.63743  38.16072       14.63743  54.92177 15.41246  54.92177 15.41246  0.000000       0.000000 
1 1 1 24 19 1  o 33.00802 11.67815  10.85690       9.661352  10.85690       9.661352  ?              ?         33.00802 11.67815  ?        ?         ?              ?        
1 1 1 24 19 2  o 59.73806 6.027828  37.40139       5.073017  41.00420       10.14603  33.79858       10.14603  62.75357 8.084029  56.72255 8.943563  6.031021       12.05566 
1 1 1 24 19 3  o 34.14045 12.09799  11.69702       10.37222  11.69702       10.37222  ?              ?         34.14045 12.09799  ?        ?         ?              ?        
1 1 1 24 19 4  o 86.50867 3.882743  76.25682       4.749896  77.25851       9.499791  75.25515       9.499791  87.08761 5.454158  85.92972 5.527652  1.157890       7.765486 
1 1 1 24 19 5  o 91.50073 3.974831  85.78893       5.105330  97.58289       10.21066  73.99497       10.21066  97.94547 5.212420  85.05600 6.002316  12.88947       7.949662 
1 1 1 24 19 6  o 69.04139 5.838567  52.36194       5.121486  73.80109       10.24297  30.92279       10.24297  84.90553 6.031982  53.17726 9.998531  31.72827       11.67713 
1 1 1 24 19 7  o 78.69090 4.740223  64.10743       5.234579  72.99329       10.46916  55.22157       10.46916  84.33695 6.206744  73.04485 7.166253  11.29211       9.480446 
1 1 1 24 19 8  o 130.6648 3.260041  173.5327       6.010072  160.0424       12.02014  187.0231       12.02014  125.5026 4.788803  135.8270 4.424799  -10.32440      6.520082 
1 1 1 24 19 9  o 93.18530 3.853473  88.76164       5.073017  84.20564       10.14603  93.31767       10.14603  90.74070 5.590675  95.62990 5.304845  -4.889198      7.706946 
1 1 1 24 19 10 o 30.94341 12.18280  7.722619       11.05078  7.722619       11.05078  ?              ?         30.94341 12.18280  ?        ?         ?              ?        
1 1 1 24 19 11 o 92.60780 4.923181  92.36446       6.058540  57.54805       12.11708  127.1809       12.11708  73.81002 8.208290  111.4056 5.438274  -37.59555      9.846362 
1 1 1 24 19 12 o 36.29729 13.22575  13.92656       12.47251  13.92656       12.47251  ?              ?         36.29729 13.22575  ?        ?         ?              ?        
1 1 1 24 19 13 o 80.71378 7.366087  68.27570       11.89089  68.27570       11.89089  ?              ?         80.71378 7.366087  ?        ?         ?              ?        
1 1 1 24 19 14 o 45.08945 12.05389  23.94335       11.08309  23.94335       11.08309  ?              ?         45.08945 12.05389  ?        ?         ?              ?        
1 1 1 24 19 15 o 38.32882 12.21499  17.15779       10.53378  17.15779       10.53378  ?              ?         38.32882 12.21499  ?        ?         ?              ?        
1 1 1 24 19 16 o 19.65355 9.352221  -10.27528      10.01679  -10.27528      10.01679  ?              ?         19.65355 9.352221  ?        ?         ?              ?        
1 1 1 24 19 17 o 48.62868 11.96081  28.53168       11.56777  28.53168       11.56777  ?              ?         48.62868 11.96081  ?        ?         ?              ?        
1 1 1 24 19 18 o 25.66848 11.09487  1.906421       10.43684  1.906421       10.43684  ?              ?         25.66848 11.09487  ?        ?         ?              ?        
1 1 1 24 19 19 o 82.29221 4.209909  70.97378       4.895300  67.75871       9.790600  74.18884       9.790600  80.33876 6.093324  84.24565 5.810745  -3.906891      8.419819 
1 1 1 24 19 20 o 76.66719 5.963670  62.10407       9.144357  62.10407       9.144357  ?              ?         76.66719 5.963670  ?        ?         ?              ?        
1 1 1 24 20 0  o 34.58651 17.23342  19.45195       14.34662  19.45195       14.34662  19.45195       14.34662  34.58651 17.23342  34.58651 17.23342  0.000000       0.000000 
1 1 1 24 20 1  o 63.56116 6.321099  45.04323       5.105330  64.20437       10.21066  25.88208       10.21066  79.00095 6.462365  48.12138 10.86568  30.87958       12.64220 
1 1 1 24 20 2  o 83.23921 4.478107  71.24844       5.266891  67.88797       10.53378  74.60889       10.53378  81.22065 6.484669  85.25777 6.177608  -4.037125      8.956214 
1 1 1 24 20 3  o 27.13948 11.31658  3.134285       10.21066  3.134285       10.21066  ?              ?         27.13948 11.31658  ?        ?         ?              ?        
1 1 1 24 20 4  o 67.82602 8.598993  48.40370       11.66471  48.40370       11.66471  ?              ?         67.82602 8.598993  ?        ?         ?              ?        
1 1 1 24 20 5  o 60.72701 9.551009  39.29165       11.60008  39.29165       11.60008  ?              ?         60.72701 9.551009  ?        ?         ?              ?        
1 1 1 24 20 6  o 19.39228 9.372507  -15.70374      11.05078  -15.70374      11.05078  ?              ?         19.39228 9.372507  ?        ?         ?              ?        
1 1 1 24 20 7  o 99.98914 4.354912  103.4637       6.107008  88.56778       12.21402  118.3596       12.21402  92.54037 6.599291  107.4379 5.684221  -14.89754      8.709824 
1 1 1 24 20 8  o 69.40997 7.797576  50.60093       10.82459  50.60093       10.82459  ?              ?         69.40997 7.797576  ?        ?         ?              ?        
1 1 1 24 20 9  o 71.55291 5.090907  53.71906       5.105330  45.78640       10.21066  61.65170       10.21066  66.00970 7.734211  77.09612 6.622033  -11.08641      10.18181 
1 1 1 24 20 10 o 80.25607 5.166996  67.79103       5.800042  56.74025       11.60008  78.84180       11.60008  73.37138 7.905047  87.14077 6.655946  -13.76939      10.33399 
1 1 1 24 20 11 o 52.79492 11.20300  31.89215       11.47084  31.89215       11.47084  ?              ?         52.79492 11.20300  ?        ?         ?              ?        
1 1 1 24 20 12 o 47.27894 12.78188  26.72220       12.37558  26.72220       12.37558  ?              ?         47.27894 12.78188  ?        ?         ?              ?        
1 1 1 24 20 13 o 38.40515 11.74224  17.19010       9.855226  17.19010       9.855226  ?              ?         38.40515 11.74224  ?        ?         ?              ?        
1 1 1 24 20 14 o 28.38784 11.97023  4.006714       11.63240  4.006714       11.63240  ?              ?         28.38784 11.97023  ?        ?         ?              ?        
1 1 1 24 20 15 o 41.17270 12.22819  20.42132       10.79228  20.42132       10.79228  ?              ?         41.17270 12.22819  ?        ?         ?              ?        
1 1 1 24 20 16 o 55.84941 9.112315  34.28326       10.17835  34.28326       10.17835  ?              ?         55.84941 9.112315  ?        ?         ?              ?        
1 1 1 24 20 17 o 39.15858 12.24106  18.90265       10.63072  18.90265       10.63072  ?              ?         39.15858 12.24106  ?        ?         ?              ?        
1 1 1 24 20 18 o 22.72712 10.44917  -4.459085      10.95384  -4.459085      10.95384  ?              ?         22.72712 10.44917  ?        ?         ?              ?        
1 1 1 24 20 19 o 31.90639 11.46174  12.08477       9.338230  12.08477       9.338230  ?              ?         31.90639 11.46174  ?        ?         ?              ?        
1 1 1 24 21 0  o 19.11165 13.01180  -4.749896      14.50818  -4.749896      14.50818  -4.749896      14.50818  19.11165 13.01180  19.11165 13.01180  0.000000       0.000000 
1 1 1 24 21 1  o 50.24347 11.21945  28.69325       10.98615  28.69325       10.98615  ?              ?         50.24347 11.21945  ?        ?         ?              ?        
1 1 1 24 21 2  o 101.4320 3.860797  105.5317       5.525389  97.45364       11.05078  113.6097       11.05078  97.45004 5.669971  105.4140 5.241606  -7.964012      7.721593 
1 1 1 24 21 3  o 65.73758 5.508954  45.38250       5.121486  45.23710       10.24297  45.52790       10.24297  65.62698 7.803933  65.84818 7.777719  -0.2211914     11.01791 
1 1 1 24 21 4  o 38.80335 12.21854  17.19010       10.56609  17.19010       10.56609  ?              ?         38.80335 12.21854  ?        ?         ?              ?        
1 1 1 24 21 5  o 19.59140 9.413879  -13.53882      10.72766  -13.53882      10.72766  ?              ?         19.59140 9.413879  ?        ?         ?              ?        
1 1 1 24 21 6  o 78.99762 5.427759  65.96539       5.993915  54.99538       11.98783  76.93539       11.98783  72.05437 8.318601  85.94086 6.974464  -13.88649      10.85552 
1 1 1 24 21 7  f 34.11435 12.43087  11.98783       11.01847  11.98783       11.01847  ?              ?         34.11435 12.43087  ?        ?         ?              ?        
1 1 1 24 21 8  o 30.06457 12.16611  6.494755       11.37390  6.494755       11.37390  ?              ?         30.06457 12.16611  ?        ?         ?              ?        
1 1 1 24 21 9  o 87.04805 4.968863  79.53651       6.074697  89.82796       12.14939  69.24507       12.14939  92.95940 6.534783  81.13669 7.486990  11.82272       9.937727 
1 1 1 24 21 10 o 61.01715 9.717418  40.64877       11.85858  40.64877       11.85858  ?              ?         61.01715 9.717418  ?        ?         ?              ?        
1 1 1 24 21 11 o 54.98939 11.63905  35.28493       12.40789  35.28493       12.40789  ?              ?         54.98939 11.63905  ?        ?         ?              ?        
1 1 1 24 21 12 o 46.40401 11.77801  25.42971       10.95384  25.42971       10.95384  ?              ?         46.40401 11.77801  ?        ?         ?              ?        
1 1 1 24 21 13 o 42.36219 12.12074  21.61687       10.79228  21.61687       10.79228  ?              ?         42.36219 12.12074  ?        ?         ?              ?        
1 1 1 24 21 14 o 38.72387 11.83777  17.99790       10.01679  17.99790       10.01679  ?              ?         38.72387 11.83777  ?        ?         ?              ?        
1 1 1 24 21 15 o 99.35205 4.151147  103.5122       5.783886  88.76165       11.56777  118.2627       11.56777  91.92870 6.291709  106.7754 5.416871  -14.84672      8.302294 
1 1 1 24 21 16 o 53.02459 10.76482  33.21696       11.01847  33.21696       11.01847  ?              ?         53.02459 10.76482  ?        ?         ?              ?        
1 1 1 24 21 17 o 30.87382 11.92434  10.27528       10.46916  10.27528       10.46916  ?              ?         30.87382 11.92434  ?        ?         ?              ?        
1 1 1 24 21 18 o 27.37219 11.79564  4.135963       11.72933  4.135963       11.72933  ?              ?         27.37219 11.79564  ?        ?         ?              ?        
1 1 1 24 22 0  o 74.86927 8.976647  60.32690       13.11876  60.32690       13.11876  60.32690       13.11876  74.86927 8.976647  74.86927 8.976647  0.000000       0.000000 
1 1 1 24 22 1  o 51.31213 11.41327  30.24423       11.40621  30.24423       11.40621  ?              ?         51.31213 11.41327  ?        ?         ?              ?        
1 1 1 24 22 2  o 48.97988 11.58090  27.72388       11.18003  27.72388       11.18003  ?              ?         48.97988 11.58090  ?        ?         ?              ?        
1 1 1 24 22 3  o 38.88890 12.91154  17.35166       11.72933  17.35166       11.72933  ?              ?         38.88890 12.91154  ?        ?         ?              ?        
1 1 1 24 22 4  o 23.70560 10.81456  -4.976081      11.47084  -4.976081      11.47084  ?              ?         23.70560 10.81456  ?        ?         ?              ?        
1 1 1 24 22 5  o 22.97233 10.34809  -2.940411      10.01679  -2.940411      10.01679  ?              ?         22.97233 10.34809  ?        ?         ?              ?        
1 1 1 24 22 6  o 22.19775 10.36909  -8.013429      11.34159  -8.013429      11.34159  ?              ?         22.19775 10.36909  ?        ?         ?              ?        
1 1 1 24 22 7  o 93.88400 4.996757  92.55834       6.624004  86.88754       13.24801  98.22913       13.24801  90.86390 7.290029  96.90411 6.835627  -6.040215      9.993513 
1 1 1 24 22 8  o 65.92504 9.214550  47.17583       12.14939  47.17583       12.14939  ?              ?         65.92504 9.214550  ?        ?         ?              ?        
1 1 1 24 22 9  o 48.54140 13.22352  28.72556       13.18338  28.72556       13.18338  ?              ?         48.54140 13.22352  ?        ?         ?              ?        
1 1 1 24 22 10 o 28.46452 12.44087  1.647923       13.40957  1.647923       13.40957  ?              ?         28.46452 12.44087  ?        ?         ?              ?        
1 1 1 24 22 11 o 23.15498 10.59549  -4.523710      11.11540  -4.523710      11.11540  ?              ?         23.15498 10.59549  ?        ?         ?              ?        
1 1 1 24 22 12 o 38.97358 12.91154  18.48259       11.72933  18.48259       11.72933  ?              ?         38.97358 12.91154  ?        ?         ?              ?        
1 1 1 24 22 13 o 49.85490 11.85584  30.21192       11.66471  30.21192       11.66471  ?              ?         49.85490 11.85584  ?        ?         ?              ?        
1 1 1 24 22 14 o 69.50828 8.042226  52.50735       11.18003  52.50735       11.18003  ?              ?         69.50828 8.042226  ?        ?         ?              ?        
1 1 1 24 22 15 o 30.20851 12.19010  8.595049       11.37390  8.595049       11.37390  ?              ?         30.20851 12.19010  ?        ?         ?              ?        
1 1 1 24 22 16 f 68.81928 8.427933  52.89509       11.60008  52.89509       11.60008  ?              ?         68.81928 8.427933  ?        ?         ?              ?        
1 1 1 24 23 0  o 64.07581 15.61320  51.44104       17.31935  51.44104       17.31935  51.44104       17.31935  64.07581 15.61320  64.07581 15.61320  0.000000       0.000000 
1 1 1 24 23 1  o 93.47696 4.204813  90.49036       5.557701  88.66472       11.11540  92.31600       11.11540  92.50043 6.008297  94.45349 5.884061  -1.953056      8.409626 
1 1 1 24 23 2  o 46.36223 12.37830  25.68821       11.69702  25.68821       11.69702  ?              ?         46.36223 12.37830  ?        ?         ?              ?        
1 1 1 24 23 3  f 40.87460 13.06989  19.96895       12.05246  19.96895       12.05246  ?              ?         40.87460 13.06989  ?        ?         ?              ?        
1 1 1 24 23 4  o 93.77921 4.787958  92.02518       6.349350  93.44691       12.69870  90.60345       12.69870  94.53723 6.716243  93.02118 6.825704  1.516052       9.575915 
1 1 1 24 23 5  o 50.62036 11.27240  29.79186       11.11540  29.79186       11.11540  ?              ?         50.62036 11.27240  ?        ?         ?              ?        
1 1 1 24 23 6  o 37.19659 12.81514  15.96223       11.56777  15.96223       11.56777  ?              ?         37.19659 12.81514  ?        ?         ?              ?        
1 1 1 24 23 7  o 31.72894 12.47325  9.370542       11.56777  9.370542       11.56777  ?              ?         31.72894 12.47325  ?        ?         ?              ?        
1 1 1 24 23 8  o 28.65837 12.29319  3.683592       12.63408  3.683592       12.63408  ?              ?         28.65837 12.29319  ?        ?         ?              ?        
1 1 1 24 23 9  o 49.58219 13.33008  30.85816       13.50651  30.85816       13.50651  ?              ?         49.58219 13.33008  ?        ?         ?              ?        
1 1 1 24 23 10 o 130.2876 4.017774  177.4264       7.334872  150.8011       14.66974  204.0516       14.66974  120.0697 6.108847  140.5054 5.220347  -20.43576      8.035548 
1 1 1 24 23 11 o 24.75654 11.14473  -1.550986      11.60008  -1.550986      11.60008  ?              ?         24.75654 11.14473  ?        ?         ?              ?        
1 1 1 24 23 12 o 39.36564 13.40028  19.58120       12.63408  19.58120       12.63408  ?              ?         39.36564 13.40028  ?        ?         ?              ?        
1 1 1 24 23 13 o 32.27207 13.07276  10.66303       13.15107  10.66303       13.15107  ?              ?         32.27207 13.07276  ?        ?         ?              ?        
1 1 1 24 23 14 o 39.00058 13.07063  20.16282       12.02014  20.16282       12.02014  ?              ?         39.00058 13.07063  ?        ?         ?              ?        
1 1 1 24 24 0  o 39.16523 19.68131  27.82081       18.77340  27.82081       18.77340  27.82081       18.77340  39.16523 19.68131  39.16523 19.68131  0.000000       0.000000 
1 1 1 24 24 1  o 95.13093 6.946057  95.61184       13.21570  95.61184       13.21570  ?              ?         95.13093 6.946057  ?        ?         ?              ?        
1 1 1 24 24 2  o 64.97708 10.39328  47.59590       13.50651  47.59590       13.50651  ?              ?         64.97708 10.39328  ?        ?         ?              ?        
1 1 1 24 24 3  o 89.67176 7.531081  85.82124       13.50651  85.82124       13.50651  ?              ?         89.67176 7.531081  ?        ?         ?              ?        
1 1 1 24 24 4  o 68.96752 9.932487  53.15359       13.70038  53.15359       13.70038  ?              ?         68.96752 9.932487  ?        ?         ?              ?        
1 1 1 24 24 5  o 23.65875 10.77836  -3.748217      11.30927  -3.748217      11.30927  ?              ?         23.65875 10.77836  ?        ?         ?              ?        
1 1 1 24 24 6  o 71.61791 8.527208  55.86781       12.21402  55.86781       12.21402  ?              ?         71.61791 8.527208  ?        ?         ?              ?        
1 1 1 24 24 7  o 49.20063 12.38046  29.95342       12.18170  29.95342       12.18170  ?              ?         49.20063 12.38046  ?        ?         ?              ?        
1 1 1 24 24 8  o 74.53513 8.605304  61.07008       12.82795  61.07008       12.82795  ?              ?         74.53513 8.605304  ?        ?         ?              ?        
1 1 1 24 24 9  o 32.53252 13.05926  10.43684       12.95720  10.43684       12.95720  ?              ?         32.53252 13.05926  ?        ?         ?              ?        
1 1 1 24 24 10 o 46.08385 13.00302  27.46538       12.50483  27.46538       12.50483  ?              ?         46.08385 13.00302  ?        ?         ?              ?        
1 1 1 24 24 11 o 46.02701 12.61675  27.72388       11.95552  27.72388       11.95552  ?              ?         46.02701 12.61675  ?        ?         ?              ?        
1 1 1 24 24 12 o 24.28234 11.17641  -3.683592      12.56945  -3.683592      12.56945  ?              ?         24.28234 11.17641  ?        ?         ?              ?        
1 1 1 24 25 0  f 55.12863 19.31955  46.04491       19.25808  46.04491       19.25808  46.04491       19.25808  55.12863 19.31955  55.12863 19.31955  0.000000       0.000000 
1 1 1 24 25 1  o 46.07520 13.44437  27.40076       13.15107  27.40076       13.15107  ?              ?         46.07520 13.44437  ?        ?         ?              ?        
1 1 1 24 25 2  o 49.08049 12.08041  29.72724       11.79396  29.72724       11.79396  ?              ?         49.08049 12.08041  ?        ?         ?              ?        
1 1 1 24 25 3  o 34.44238 13.32576  13.18338       13.08645  13.18338       13.08645  ?              ?         34.44238 13.32576  ?        ?         ?              ?        
1 1 1 24 25 4  f 17.16350 8.636431  -34.80025      13.28032  -34.80025      13.28032  ?              ?         17.16350 8.636431  ?        ?         ?              ?        
1 1 1 24 25 5  o 79.43169 7.708718  68.24340       12.24633  68.24340       12.24633  ?              ?         79.43169 7.708718  ?        ?         ?              ?        
1 1 1 24 25 6  o 57.62730 11.90029  40.87495       13.24801  40.87495       13.24801  ?              ?         57.62730 11.90029  ?        ?         ?              ?        
1 1 1 24 25 7  o 31.59430 13.17194  9.435166       13.82963  9.435166       13.82963  ?              ?         31.59430 13.17194  ?        ?         ?              ?        
1 1 1 24 25 8  o 55.11525 11.51376  37.77298       12.27864  37.77298       12.27864  ?              ?         55.11525 11.51376  ?        ?         ?              ?        
1 1 1 24 25 9  o 84.45703 7.211777  77.19388       12.18170  77.19388       12.18170  ?              ?         84.45703 7.211777  ?        ?         ?              ?        
1 1 1 24 26 0  o 26.82227 16.15055  12.37558       15.34830  12.37558       15.34830  12.37558       15.34830  26.82227 16.15055  26.82227 16.15055  0.000000       0.000000 
1 1 1 24 26 1  o 25.63545 11.64854  -1.163240      13.02182  -1.163240      13.02182  ?              ?         25.63545 11.64854  ?        ?         ?              ?        
1 1 1 24 26 2  o 53.78151 12.83680  37.67604       13.63575  37.67604       13.63575  ?              ?         53.78151 12.83680  ?        ?         ?              ?        
1 1 1 24 26 3  o 25.08673 11.68134  -5.234579      14.24969  -5.234579      14.24969  ?              ?         25.08673 11.68134  ?        ?         ?              ?        
1 1 1 24 26 4  o 35.09419 13.83944  14.73437       14.28200  14.73437       14.28200  ?              ?         35.09419 13.83944  ?        ?         ?              ?        
1 1 1 24 26 5  f 73.47865 8.904931  60.48846       13.08645  60.48846       13.08645  ?              ?         73.47865 8.904931  ?        ?         ?              ?        
1 1 1 25 0  1  o 38.54934 13.01360  19.38733       8.950483  19.38733       8.950483  19.38733       8.950483  38.54934 13.01360  38.54934 13.01360  0.000000       0.000000 
1 1 1 25 0  2  o 80.69238 5.148626  66.07848       8.239614  66.07848       8.239614  66.07848       8.239614  80.69238 5.148626  80.69238 5.148626  0.000000       0.000000 
1 1 1 25 0  3  o 73.14366 8.009143  55.73857       11.47084  55.73857       11.47084  55.73857       11.47084  73.14366 8.009143  73.14366 8.009143  0.000000       0.000000 
1 1 1 25 0  4  o 333.5483 4.268874  1115.159       28.46706  1115.159       28.46706  1115.159       28.46706  333.5483 4.268874  333.5483 4.268874  0.000000       0.000000 
1 1 1 25 0  5  f 52.18285 11.68476  31.27822       10.63072  31.27822       10.63072  31.27822       10.63072  52.18285 11.68476  52.18285 11.68476  0.000000       0.000000 
1 1 1 25 0  6  o 28.84797 14.68987  12.56945       10.53378  12.56945       10.53378  12.56945       10.53378  28.84797 14.68987  28.84797 14.68987  0.000000       0.000000 
1 1 1 25 0  7  o 112.2256 5.177426  127.1162       11.56777  127.1162       11.56777  127.1162       11.56777  112.2256 5.177426  112.2256 5.177426  0.000000       0.000000 
1 1 1 25 0  8  o 99.42313 6.075637  100.3617       11.98783  100.3617       11.98783  100.3617       11.98783  99.42313 6.075637  99.42313 6.075637  0.000000       0.000000 
1 1 1 25 0  9  o 21.24041 13.03947  4.297524       10.43684  4.297524       10.43684  4.297524       10.43684  21.24041 13.03947  21.24041 13.03947  0.000000       0.000000 
1 1 1 25 0  10 o 33.65195 16.09252  17.19010       12.34327  17.19010       12.34327  17.19010       12.34327  33.65195 16.09252  33.65195 16.09252  0.000000       0.000000 
1 1 1 25 0  11 o 88.44200 6.896285  80.13429       12.05246  80.13429       12.05246  80.13429       12.05246  88.44200 6.896285  88.44200 6.896285  0.000000       0.000000 
1 1 1 25 0  12 o 127.1626 5.099819  163.0797       12.92488  163.0797       12.92488  163.0797       12.92488  127.1626 5.099819  127.1626 5.099819  0.000000       0.000000 
1 1 1 25 0  13 o 182.7857 4.185643  335.5300       15.28368  335.5300       15.28368  335.5300       15.28368  182.7857 4.185643  182.7857 4.185643  0.000000       0.000000 
1 1 1 25 0  14 o 155.3636 5.013338  243.1171       15.54217  243.1171       15.54217  243.1171       15.54217  155.3636 5.013338  155.3636 5.013338  0.000000       0.000000 
1 1 1 25 0  15 o 15.63731 11.10481  -14.21737      13.50651  -14.21737      13.50651  -14.21737      13.50651  15.63731 11.10481  15.63731 11.10481  0.000000       0.000000 
1 1 1 25 0  16 o 23.32875 14.93151  2.843475       15.12212  2.843475       15.12212  2.843475       15.12212  23.32875 14.93151  23.32875 14.93151  0.000000       0.000000 
1 1 1 25 0  17 o 17.09206 12.13156  -16.31767      16.05917  -16.31767      16.05917  -16.31767      16.05917  17.09206 12.13156  17.09206 12.13156  0.000000       0.000000 
1 1 1 25 0  18 o 23.59889 15.20080  2.617289       15.99454  2.617289       15.99454  2.617289       15.99454  23.59889 15.20080  23.59889 15.20080  0.000000       0.000000 
1 1 1 25 0  19 o 126.3924 7.742369  164.0491       19.41964  164.0491       19.41964  164.0491       19.41964  126.3924 7.742369  126.3924 7.742369  0.000000       0.000000 
1 1 1 25 0  20 o 123.5507 7.243934  156.6819       17.77172  156.6819       17.77172  156.6819       17.77172  123.5507 7.243934  123.5507 7.243934  0.000000       0.000000 
1 1 1 25 0  21 o 23.11230 16.04684  -12.24633      24.10491  -12.24633      24.10491  -12.24633      24.10491  23.11230 16.04684  23.11230 16.04684  0.000000       0.000000 
1 1 1 25 0  22 o 51.86463 16.88346  36.35124       15.44524  36.35124       15.44524  36.35124       15.44524  51.86463 16.88346  51.86463 16.88346  0.000000       0.000000 
1 1 1 25 0  23 o 19.30641 13.22955  -5.977760      15.44524  -5.977760      15.44524  -5.977760      15.44524  19.30641 13.22955  19.30641 13.22955  0.000000       0.000000 
1 1 1 25 0  24 o 32.83599 18.10690  18.28871       16.99622  18.28871       16.99622  18.28871       16.99622  32.83599 18.10690  32.83599 18.10690  0.000000       0.000000 
1 1 1 25 0  25 o 114.6502 8.027081  137.4885       18.22409  137.4885       18.22409  137.4885       18.22409  114.6502 8.027081  114.6502 8.027081  0.000000       0.000000 
1 1 1 25 0  26 o 50.19316 19.49324  39.09777       18.54721  39.09777       18.54721  39.09777       18.54721  50.19316 19.49324  50.19316 19.49324  0.000000       0.000000 
1 1 1 25 0  27 o 23.45555 15.74578  -0.3877466     20.09820  -0.3877466     20.09820  -0.3877466     20.09820  23.45555 15.74578  23.45555 15.74578  0.000000       0.000000 
1 1 1 25 1  0  o 92.72964 4.996059  86.95217       9.208981  86.95217       9.208981  86.95217       9.208981  92.72964 4.996059  92.72964 4.996059  0.000000       0.000000 
1 1 1 25 1  1  o 126.6629 2.185404  160.8825       3.909778  170.1561       7.819556  151.6089       7.819556  130.3237 3.000052  123.0022 3.178625  7.321480       4.370809 
1 1 1 25 1  2  o 42.07406 5.981411  18.45027       3.489719  22.13387       6.979438  14.76668       6.979438  46.78116 7.459668  37.36695 9.352136  9.414211       11.96282 
1 1 1 25 1  3  o 101.2204 2.816273  102.9306       4.022871  110.6370       8.045741  95.22410       8.045741  105.0271 3.830316  97.41357 4.129682  7.613556       5.632547 
1 1 1 25 1  4  o 170.4511 2.004555  291.0684       4.830676  299.1142       9.661352  283.0227       9.661352  172.8113 2.795348  168.0910 2.873846  4.720261       4.009109 
1 1 1 25 1  5  o 112.0329 2.672256  125.9045       4.232900  129.0227       8.465800  122.7864       8.465800  113.4245 3.731910  110.6413 3.825788  2.783234       5.344512 
1 1 1 25 1  6  o 175.6791 2.029256  309.2117       5.040706  316.0781       10.08141  302.3454       10.08141  177.6333 2.837703  173.7248 2.901546  3.908463       4.058513 
1 1 1 25 1  7  o 105.3712 2.562432  111.4610       3.812841  118.4243       7.625682  104.4977       7.625682  108.6754 3.508468  102.0671 3.735624  6.608337       5.124864 
1 1 1 25 1  8  o 233.7310 1.793818  547.1104       5.929292  550.6647       11.85858  543.5560       11.85858  234.4913 2.528576  232.9707 2.545081  1.520691       3.587636 
1 1 1 25 1  9  o 192.5650 1.869165  371.4935       5.089174  362.6400       10.17835  380.3470       10.17835  190.2662 2.674765  194.8639 2.611656  -4.597672      3.738331 
1 1 1 25 1  10 o 109.8090 2.872056  121.1223       4.459085  124.1112       8.918171  118.1335       8.918171  111.1699 4.011054  108.4480 4.111725  2.721901       5.744113 
1 1 1 25 1  11 o 149.4300 2.247866  223.9237       4.749896  227.3811       9.499791  220.4662       9.499791  150.5868 3.154257  148.2731 3.203478  2.313721       4.495732 
1 1 1 25 1  12 o 195.6837 2.102691  384.0146       5.816198  370.3949       11.63240  397.6341       11.63240  192.2037 3.026059  199.1638 2.920310  -6.960022      4.205383 
1 1 1 25 1  13 o 97.88492 3.197878  96.41962       4.426773  95.87035       8.853546  96.96896       8.853546  97.60433 4.535427  98.16551 4.509500  -0.5611801     6.395756 
1 1 1 25 1  14 o 102.3588 3.316414  105.5640       4.798364  109.3768       9.596727  101.7512       9.596727  104.2213 4.604016  100.4963 4.774668  3.724960       6.632829 
1 1 1 25 1  15 o 52.51281 7.241037  30.22807       5.218422  17.15779       10.43684  43.29836       10.43684  40.01744 12.05373  65.00817 8.027333  -24.99073      14.48207 
1 1 1 25 1  16 o 69.23167 5.250007  48.98532       5.137642  50.73018       10.27528  47.24046       10.27528  70.49184 7.288279  67.97151 7.558523  2.520325       10.50001 
1 1 1 25 1  17 o 53.64265 7.225554  31.18129       5.299203  40.26102       10.59841  22.10155       10.59841  62.45433 8.484924  44.83097 11.69789  17.62336       14.45111 
1 1 1 25 1  18 o 42.99342 8.795616  20.34054       5.783886  14.96055       11.56777  25.72052       11.56777  37.90200 12.82233  48.08485 12.04323  -10.18286      17.59123 
1 1 1 25 1  19 o 20.54678 9.901836  -16.83466      12.08477  -16.83466      12.08477  ?              ?         20.54678 9.901836  ?        ?         ?              ?        
1 1 1 25 1  20 o 68.29989 9.769375  49.43769       13.34494  49.43769       13.34494  ?              ?         68.29989 9.769375  ?        ?         ?              ?        
1 1 1 25 1  21 o 69.72115 10.70568  52.21654       14.92824  52.21654       14.92824  ?              ?         69.72115 10.70568  ?        ?         ?              ?        
1 1 1 25 1  22 o 72.47599 5.170484  54.54301       5.299203  55.25388       10.59841  53.83215       10.59841  72.96641 7.262524  71.98557 7.361479  0.9808350      10.34097 
1 1 1 25 1  23 o 48.41618 11.55615  26.94839       11.05078  26.94839       11.05078  ?              ?         48.41618 11.55615  ?        ?         ?              ?        
1 1 1 25 1  24 o 96.85408 4.382106  97.67982       5.929292  114.6114       11.85858  80.74822       11.85858  105.5949 5.615132  88.11330 6.729167  17.48157       8.764212 
1 1 1 25 1  25 o 37.77322 13.38610  16.25304       12.69870  16.25304       12.69870  ?              ?         37.77322 13.38610  ?        ?         ?              ?        
1 1 1 25 1  26 o 34.60378 13.85764  11.30927       14.54050  11.30927       14.54050  ?              ?         34.60378 13.85764  ?        ?         ?              ?        
1 1 1 25 1  27 o 35.71273 13.78668  14.08813       13.99119  14.08813       13.99119  ?              ?         35.71273 13.78668  ?        ?         ?              ?        
1 1 1 25 1  28 o 39.49730 14.54615  20.03357       15.12212  20.03357       15.12212  ?              ?         39.49730 14.54615  ?        ?         ?              ?        
1 1 1 25 2  0  o 95.47029 5.694241  92.41293       10.79228  92.41293       10.79228  92.41293       10.79228  95.47029 5.694241  95.47029 5.694241  0.000000       0.000000 
1 1 1 25 2  1  o 141.3413 2.030956  200.2549       4.055182  211.0311       8.110365  189.4788       8.110365  145.1534 2.793723  137.5292 2.948598  7.624176       4.061911 
1 1 1 25 2  2  o 282.7393 1.959691  800.6805       7.835711  807.0298       15.67142  794.3312       15.67142  283.8622 2.760393  281.6165 2.782405  2.245636       3.919381 
1 1 1 25 2  3  o 231.9436 1.803182  538.7900       5.913135  524.2333       11.82627  553.3467       11.82627  228.8056 2.584348  235.0816 2.515354  -6.275955      3.606364 
1 1 1 25 2  4  o 146.8173 2.177367  216.3949       4.507554  235.5237       9.015107  197.2661       9.015107  153.3318 2.939738  140.3028 3.212732  13.02901       4.354734 
1 1 1 25 2  5  o 197.8407 1.969182  392.0602       5.509233  387.1649       11.01847  396.9556       11.01847  196.6035 2.802204  199.0779 2.767375  -2.474365      3.938364 
1 1 1 25 2  6  f 74.44066 3.784934  55.99706       3.958246  63.36425       7.916492  48.62989       7.916492  79.38902 4.985886  69.49230 5.695949  9.896721       7.569868 
1 1 1 25 2  7  o 33.67822 6.753566  10.14604       4.055182  21.26144       8.110365  -0.9693664     8.110365  44.86645 9.346188  22.48998 9.751482  22.37646       13.50713 
1 1 1 25 2  8  o 156.8070 1.982055  246.3645       4.394461  240.5644       8.788922  252.1645       8.788922  154.9576 2.835912  158.6565 2.769797  -3.698837      3.964110 
1 1 1 25 2  9  o 101.3323 2.896950  103.6253       4.119807  118.2950       8.239614  88.95552       8.239614  108.5707 3.794584  94.09386 4.378402  14.47687       5.793900 
1 1 1 25 2  10 o 58.59768 5.710528  36.93286       4.297524  51.79648       8.595049  22.06924       8.595049  71.62685 5.999880  45.56851 9.718125  26.05834       11.42106 
1 1 1 25 2  11 o 57.66111 5.819316  36.25430       4.249056  19.77507       8.498112  52.73353       8.498112  43.04663 10.04468  72.27558 5.878965  -29.22895      11.63863 
1 1 1 25 2  12 o 122.1236 2.766832  150.3972       4.749896  131.5107       9.499791  169.2837       9.499791  114.3911 4.152330  129.8561 3.657814  -15.46505      5.533665 
1 1 1 25 2  13 o 56.49388 6.084472  35.05875       4.378305  18.61184       8.756610  51.50566       8.756610  41.63554 10.50859  71.35222 6.136187  -29.71668      12.16894 
1 1 1 25 2  14 o 77.68633 4.269531  61.13471       4.685271  64.49518       9.370542  57.77424       9.370542  79.84917 5.867651  75.52348 6.203728  4.325699       8.539062 
1 1 1 25 2  15 o 133.9366 2.895688  181.0615       5.460764  161.6257       10.92153  200.4973       10.92153  126.6810 4.310640  141.1922 3.867610  -14.51118      5.791375 
1 1 1 25 2  16 o 89.18791 4.191615  81.00672       5.250735  91.76669       10.50147  70.24675       10.50147  95.22011 5.514313  83.15572 6.314339  12.06438       8.383229 
1 1 1 25 2  17 o 51.98685 7.630668  29.43642       5.428452  26.17289       10.85690  32.69996       10.85690  48.86106 11.32229  55.11263 10.23300  -6.251568      15.26134 
1 1 1 25 2  18 o 70.48549 6.264048  51.69954       6.236257  54.57533       12.47251  48.82376       12.47251  72.52547 8.598713  68.44550 9.111274  4.079964       12.52810 
1 1 1 25 2  19 o 47.50646 13.35562  25.52665       13.21570  25.52665       13.21570  ?              ?         47.50646 13.35562  ?        ?         ?              ?        
1 1 1 25 2  20 o 130.9364 3.959423  176.2147       7.237936  144.4679       14.47587  207.9614       14.47587  118.8134 6.091851  143.0593 5.059394  -24.24593      7.918846 
1 1 1 25 2  21 o 49.69135 15.09278  29.14562       16.31767  29.14562       16.31767  ?              ?         49.69135 15.09278  ?        ?         ?              ?        
1 1 1 25 2  22 o 82.15391 8.220245  70.79606       13.50651  70.79606       13.50651  ?              ?         82.15391 8.220245  ?        ?         ?              ?        
1 1 1 25 2  23 o 47.02796 11.68344  25.52665       10.95384  25.52665       10.95384  ?              ?         47.02796 11.68344  ?        ?         ?              ?        
1 1 1 25 2  24 o 34.77842 12.65017  12.66639       11.40621  12.66639       11.40621  ?              ?         34.77842 12.65017  ?        ?         ?              ?        
1 1 1 25 2  25 o 51.61543 12.27591  31.63366       12.50483  31.63366       12.50483  ?              ?         51.61543 12.27591  ?        ?         ?              ?        
1 1 1 25 2  26 o 34.48954 13.29032  12.27864       12.98951  12.27864       12.98951  ?              ?         34.48954 13.29032  ?        ?         ?              ?        
1 1 1 25 2  27 o 84.75947 8.882483  78.87411       15.05749  78.87411       15.05749  ?              ?         84.75947 8.882483  ?        ?         ?              ?        
1 1 1 25 2  28 o 78.47272 10.56174  71.18382       16.57616  71.18382       16.57616  ?              ?         78.47272 10.56174  ?        ?         ?              ?        
1 1 1 25 3  0  o 193.1442 3.708652  373.9816       14.31431  373.9816       14.31431  373.9816       14.31431  193.1442 3.708652  193.1442 3.708652  0.000000       0.000000 
1 1 1 25 3  1  o 100.4501 2.469589  101.8158       3.473563  118.2304       6.947125  85.40118       6.947125  108.6206 3.197886  92.27956 3.764174  16.34105       4.939178 
1 1 1 25 3  2  o 19.16065 6.213300  -6.026228      3.893622  -9.015107      7.787243  -3.037348      7.787243  17.61711 8.318758  20.70420 9.231395  -3.087088      12.42660 
1 1 1 25 3  3  o 232.3849 1.828802  540.7772       6.010072  544.9778       12.02014  536.5766       12.02014  233.2887 2.576238  231.4811 2.596355  1.807602       3.657603 
1 1 1 25 3  4  o 57.48165 4.764165  33.96014       3.764373  43.03987       7.528745  24.88040       7.528745  65.37959 5.757719  49.58371 7.591954  15.79588       9.528331 
1 1 1 25 3  5  o 152.4184 2.092452  232.8418       4.507554  223.4390       9.015107  242.2447       9.015107  149.3338 3.018442  155.5029 2.898695  -6.169098      4.184904 
1 1 1 25 3  6  o 189.6212 1.819477  360.0873       4.879144  362.0583       9.758288  358.1163       9.758288  190.1410 2.566067  189.1015 2.580172  1.039459       3.638954 
1 1 1 25 3  7  o 133.5587 2.190941  178.8320       4.135963  171.9656       8.271927  185.6983       8.271927  130.9882 3.157508  136.1293 3.038262  -5.141068      4.381882 
1 1 1 25 3  8  f 192.7736 1.843461  372.2690       5.024549  381.4457       10.04910  363.0923       10.04910  195.1537 2.574662  190.3934 2.639036  4.760330       3.686922 
1 1 1 25 3  9  o 184.5720 1.971680  341.7339       5.137642  318.5661       10.27528  364.9018       10.27528  178.2959 2.881526  190.8481 2.692006  -12.55222      3.943360 
1 1 1 25 3  10 o 120.6930 2.641613  146.2451       4.507554  150.2841       9.015107  142.2061       9.015107  122.3662 3.683658  119.0197 3.787234  3.346535       5.283226 
1 1 1 25 3  11 o 75.44678 3.740190  57.51574       3.974402  51.57030       7.948804  63.46119       7.948804  71.50662 5.558090  79.38694 5.006368  -7.880318      7.480380 
1 1 1 25 3  12 o 53.68728 6.260537  31.19744       4.410617  43.81536       8.821234  18.57952       8.821234  65.75354 6.707802  41.62102 10.57273  24.13252       12.52107 
1 1 1 25 3  13 o 59.43871 5.844731  37.20752       4.636803  47.30508       9.273605  27.10995       9.273605  68.28806 6.790063  50.58935 9.515176  17.69871       11.68946 
1 1 1 25 3  14 o 142.6886 2.451139  204.5201       4.943769  197.1368       9.887537  211.9035       9.887537  140.1014 3.528708  145.2758 3.403022  -5.174438      4.902278 
1 1 1 25 3  15 o 41.82328 8.431724  18.91880       5.283047  15.41293       10.56609  22.42468       10.56609  38.31064 12.23620  45.33593 11.60394  -7.025288      16.86345 
1 1 1 25 3  16 o 97.29863 4.144842  95.99960       5.703105  97.00127       11.40621  94.99790       11.40621  97.81337 5.830599  96.78388 5.892620  1.029488       8.289683 
1 1 1 25 3  17 o 50.23512 7.846912  27.46539       5.590013  19.45195       11.18003  35.47881       11.18003  42.13731 12.42832  58.33292 9.582948  -16.19561      15.69382 
1 1 1 25 3  18 o 78.27731 5.532654  63.31579       6.107008  68.69577       12.21402  57.93580       12.21402  81.71381 7.473655  74.84083 8.159996  6.872978       11.06531 
1 1 1 25 3  19 o 72.39256 6.312738  54.70458       6.462442  53.99371       12.92488  55.41545       12.92488  71.90157 8.987902  72.88354 8.866808  -0.9819641     12.62548 
1 1 1 25 3  20 o 88.87534 5.323437  81.83069       6.688628  84.23795       13.37726  79.42342       13.37726  90.22963 7.412896  87.52104 7.642309  2.708588       10.64687 
1 1 1 25 3  21 o 66.64740 10.78732  47.88670       14.37893  47.88670       14.37893  ?              ?         66.64740 10.78732  ?        ?         ?              ?        
1 1 1 25 3  22 o 70.29379 9.193477  52.50735       12.92488  52.50735       12.92488  ?              ?         70.29379 9.193477  ?        ?         ?              ?        
1 1 1 25 3  23 o 33.88701 12.35680  11.72933       10.88922  11.72933       10.88922  ?              ?         33.88701 12.35680  ?        ?         ?              ?        
1 1 1 25 3  24 o 31.64138 13.07563  6.656316       13.44188  6.656316       13.44188  ?              ?         31.64138 13.07563  ?        ?         ?              ?        
1 1 1 25 3  25 o 36.07422 13.01516  14.37893       12.05246  14.37893       12.05246  ?              ?         36.07422 13.01516  ?        ?         ?              ?        
1 1 1 25 3  26 o 76.87537 8.553501  64.01050       13.15107  64.01050       13.15107  ?              ?         76.87537 8.553501  ?        ?         ?              ?        
1 1 1 25 3  27 o 52.00845 13.27881  34.21864       13.86194  34.21864       13.86194  ?              ?         52.00845 13.27881  ?        ?         ?              ?        
1 1 1 25 3  28 o 28.07629 12.68930  -0.9693664E-01 15.18674  -0.9693664E-01 15.18674  ?              ?         28.07629 12.68930  ?        ?         ?              ?        
1 1 1 25 4  0  o 56.74246 8.363113  33.73395       9.112044  33.73395       9.112044  33.73395       9.112044  56.74246 8.363113  56.74246 8.363113  0.000000       0.000000 
1 1 1 25 4  1  o 154.7174 1.986373  239.7728       4.345993  236.7516       8.691985  242.7940       8.691985  153.7410 2.826827  155.6938 2.791373  -1.952728      3.972746 
1 1 1 25 4  2  o 56.31182 4.551521  32.19912       3.586656  37.51448       7.173312  26.88376       7.173312  61.03140 5.876739  51.59225 6.951929  9.439152       9.103042 
1 1 1 25 4  3  o 122.4982 2.406274  150.4295       4.168275  148.2807       8.336551  152.5783       8.336551  121.6211 3.427262  123.3753 3.378535  -1.754120      4.812548 
1 1 1 25 4  4  f 157.5110 2.002283  248.5617       4.459085  254.8787       8.918171  242.2447       8.918171  159.5163 2.795379  155.5058 2.867473  4.010544       4.004566 
1 1 1 25 4  5  o 46.61974 5.987349  22.61855       3.828998  18.70877       7.657995  26.52833       7.657995  42.04591 9.351535  51.19357 7.479450  -9.147659      11.97470 
1 1 1 25 4  6  o 118.7933 2.221859  141.4467       3.732061  144.4679       7.464121  138.4255       7.464121  120.0649 3.108370  117.5217 3.175637  2.543243       4.443718 
1 1 1 25 4  7  o 111.1528 2.541088  123.9981       3.990559  117.7134       7.981117  130.2829       7.981117  108.3258 3.683850  113.9799 3.501107  -5.654137      5.082175 
1 1 1 25 4  8  o 235.6774 1.812908  556.3355       6.042384  557.1918       12.08477  555.4793       12.08477  235.8590 2.561863  235.4957 2.565815  0.3633270      3.625817 
1 1 1 25 4  9  o 143.5660 2.140933  206.6366       4.345993  211.2249       8.691985  202.0483       8.691985  145.1640 2.993850  141.9680 3.061248  3.195984       4.281866 
1 1 1 25 4  10 o 50.28442 6.051340  27.01301       4.055182  17.54553       8.110365  36.48049       8.110365  40.54289 10.04167  60.02595 6.755716  -19.48306      12.10268 
1 1 1 25 4  11 o 118.6758 2.541582  141.3659       4.265213  143.5955       8.530425  139.1364       8.530425  119.6152 3.565778  117.7365 3.622677  1.878685       5.083165 
1 1 1 25 4  12 o 73.58125 4.163416  54.73689       4.329836  56.90181       8.659673  52.57197       8.659673  75.05235 5.769089  72.11014 6.004478  2.942215       8.326832 
1 1 1 25 4  13 o 191.7961 1.977545  368.7793       5.363828  371.0735       10.72766  366.4851       10.72766  192.3941 2.787937  191.1980 2.805379  1.196167       3.955091 
1 1 1 25 4  14 o 112.3149 3.133180  127.0678       4.976081  124.8544       9.952163  129.2812       9.952163  111.3295 4.469687  113.3002 4.391943  -1.970703      6.266360 
1 1 1 25 4  15 o 129.2003 2.945924  168.1043       5.379983  174.2275       10.75997  161.9811       10.75997  131.5699 4.089067  126.8307 4.241864  4.739288       5.891848 
1 1 1 25 4  16 o 97.45149 3.999708  96.29040       5.509233  99.94167       11.01847  92.63913       11.01847  99.32487 5.546679  95.57811 5.764115  3.746765       7.999417 
1 1 1 25 4  17 o 62.71075 6.980481  42.10282       5.929292  50.79480       11.85858  33.41083       11.85858  70.07845 8.460935  55.34306 11.10500  14.73539       13.96096 
1 1 1 25 4  18 o 43.30070 12.60087  20.84138       11.56777  20.84138       11.56777  ?              ?         43.30070 12.60087  ?        ?         ?              ?        
1 1 1 25 4  19 o 82.36076 5.242939  70.08519       6.090852  75.73983       12.18170  64.43055       12.18170  85.79361 7.099425  78.92792 7.716982  6.865692       10.48588 
1 1 1 25 4  20 o 32.45924 13.67371  4.459085       15.15443  4.459085       15.15443  ?              ?         32.45924 13.67371  ?        ?         ?              ?        
1 1 1 25 4  21 o 38.42011 13.08820  16.02686       12.05246  16.02686       12.05246  ?              ?         38.42011 13.08820  ?        ?         ?              ?        
1 1 1 25 4  22 o 30.55055 12.97505  3.651280       13.82963  3.651280       13.82963  ?              ?         30.55055 12.97505  ?        ?         ?              ?        
1 1 1 25 4  23 o 64.83452 8.896080  44.88166       11.53546  44.88166       11.53546  ?              ?         64.83452 8.896080  ?        ?         ?              ?        
1 1 1 25 4  24 o 36.98252 12.34792  15.50986       10.72766  15.50986       10.72766  ?              ?         36.98252 12.34792  ?        ?         ?              ?        
1 1 1 25 4  25 o 63.14690 9.850208  43.78305       12.44020  43.78305       12.44020  ?              ?         63.14690 9.850208  ?        ?         ?              ?        
1 1 1 25 4  26 o 35.17521 12.56695  14.12044       11.21234  14.12044       11.21234  ?              ?         35.17521 12.56695  ?        ?         ?              ?        
1 1 1 25 4  27 o 28.09092 12.71102  -1.033991      15.28368  -1.033991      15.28368  ?              ?         28.09092 12.71102  ?        ?         ?              ?        
1 1 1 25 4  28 o 38.78531 14.81160  20.13051       16.02686  20.13051       16.02686  ?              ?         38.78531 14.81160  ?        ?         ?              ?        
1 1 1 25 5  0  o 115.7142 4.934013  134.9681       11.37390  134.9681       11.37390  134.9681       11.37390  115.7142 4.934013  115.7142 4.934013  0.000000       0.000000 
1 1 1 25 5  1  o 38.78688 6.319925  15.76836       3.618968  8.239614       7.237936  23.29711       7.237936  29.59461 10.14259  47.97915 7.542793  -18.38454      12.63985 
1 1 1 25 5  2  o 179.7289 1.914650  323.6876       4.862988  309.3895       9.725976  337.9857       9.725976  175.7512 2.766973  183.7066 2.647149  -7.955399      3.829300 
1 1 1 25 5  3  o 35.41805 5.912442  12.14939       3.586656  -0.6462443E-01 7.173312  24.36341       7.173312  21.75953 9.296066  49.07656 7.308287  -27.31703      11.82488 
1 1 1 25 5  4  o 116.4110 2.247504  135.8244       3.699748  137.8762       7.399497  133.7726       7.399497  117.2923 3.154298  115.5297 3.202421  1.762566       4.495008 
1 1 1 25 5  5  o 57.59105 4.240602  34.02476       3.360470  25.07428       6.720941  42.97524       6.720941  49.82033 6.745179  65.36178 5.141338  -15.54145      8.481203 
1 1 1 25 5  6  o 120.2086 2.434340  144.9526       4.135963  139.2333       8.271927  150.6718       8.271927  117.8297 3.510119  122.5875 3.373886  -4.757774      4.868680 
1 1 1 25 5  7  o 77.05493 3.964910  60.47231       4.249056  72.99329       8.498112  47.95132       8.498112  85.17964 4.988347  68.93021 6.164287  16.24943       7.929819 
1 1 1 25 5  8  o 92.30348 3.170258  85.67584       4.135963  89.02015       8.271927  82.33152       8.271927  94.11507 4.394581  90.49190 4.570535  3.623177       6.340515 
1 1 1 25 5  9  o 98.06792 3.218316  96.77508       4.459085  91.86362       8.918171  101.6865       8.918171  95.56380 4.666082  100.5720 4.433723  -5.008224      6.436631 
1 1 1 25 5  10 o 288.2829 1.843833  832.9766       7.512590  799.4042       15.02518  866.5490       15.02518  282.4601 2.659700  294.1057 2.554384  -11.64566      3.687666 
1 1 1 25 5  11 o 57.30951 5.459663  33.49161       4.410617  36.54511       8.821234  30.43811       8.821234  59.97356 7.354270  54.64546 8.071333  5.328094       10.91933 
1 1 1 25 5  12 o 199.3495 2.014960  398.8619       5.670794  425.8749       11.34159  371.8490       11.34159  206.1248 2.751146  192.5742 2.944731  13.55057       4.029919 
1 1 1 25 5  13 o 101.1213 3.487307  103.6737       4.943769  119.2644       9.887537  88.08310       9.887537  108.8302 4.542646  93.41241 5.292411  15.41776       6.974615 
1 1 1 25 5  14 o 77.06294 4.552581  60.34306       4.959925  62.10407       9.919850  58.58205       9.919850  78.20553 6.342167  75.92036 6.533063  2.285164       9.105163 
1 1 1 25 5  15 o 48.08788 6.543472  24.89656       5.266891  52.53966       10.53378  -2.746538      10.53378  71.72498 7.343175  24.45078 10.83263  47.27419       13.08694 
1 1 1 25 5  16 o 39.64314 8.371207  15.63911       5.703105  27.49769       11.40621  3.780529       11.40621  50.03959 11.61158  29.24670 12.06149  20.79288       16.74241 
1 1 1 25 5  17 o 26.72718 7.834906  -3.150441      5.606169  10.56609       11.21234  -16.86698      11.21234  33.97942 12.52425  19.47494 9.417330  14.50448       15.66981 
1 1 1 25 5  18 o 125.7141 3.546183  160.2039       6.300881  153.9031       12.60176  166.5048       12.60176  123.2081 5.114017  128.2202 4.914112  -5.012070      7.092366 
1 1 1 25 5  19 o 23.66146 10.86350  -6.914814      11.79396  -6.914814      11.79396  ?              ?         23.66146 10.86350  ?        ?         ?              ?        
1 1 1 25 5  20 o 140.7552 3.709486  201.5797       7.383341  198.4616       14.76668  204.6979       14.76668  139.6476 5.287123  141.8629 5.204561  -2.215286      7.418971 
1 1 1 25 5  21 o 55.56232 10.91501  34.34789       11.69702  34.34789       11.69702  ?              ?         55.56232 10.91501  ?        ?         ?              ?        
1 1 1 25 5  22 o 46.63680 12.81133  25.49434       12.31095  25.49434       12.31095  ?              ?         46.63680 12.81133  ?        ?         ?              ?        
1 1 1 25 5  23 o 73.59669 8.122321  57.25724       11.95552  57.25724       11.95552  ?              ?         73.59669 8.122321  ?        ?         ?              ?        
1 1 1 25 5  24 o 60.96841 7.949743  39.42090       9.693664  39.42090       9.693664  ?              ?         60.96841 7.949743  ?        ?         ?              ?        
1 1 1 25 5  25 o 48.22298 12.83585  28.11163       12.60176  28.11163       12.60176  ?              ?         48.22298 12.83585  ?        ?         ?              ?        
1 1 1 25 5  26 o 66.17435 10.22966  49.24381       13.53882  49.24381       13.53882  ?              ?         66.17435 10.22966  ?        ?         ?              ?        
1 1 1 25 5  27 o 83.55878 8.140044  76.03064       13.60344  76.03064       13.60344  ?              ?         83.55878 8.140044  ?        ?         ?              ?        
1 1 1 25 5  28 f 24.14334 11.64504  -14.79899      16.80235  -14.79899      16.80235  ?              ?         24.14334 11.64504  ?        ?         ?              ?        
1 1 1 25 6  0  o 66.79324 6.220286  45.94797       8.174990  45.94797       8.174990  45.94797       8.174990  66.79324 6.220286  66.79324 6.220286  0.000000       0.000000 
1 1 1 25 6  1  o 146.9706 2.161576  216.4918       4.491398  210.2879       8.982796  222.6958       8.982796  144.8600 3.100510  149.0812 3.012719  -4.221222      4.323152 
1 1 1 25 6  2  o 168.9171 1.914216  285.8177       4.572178  291.1331       9.144357  280.5023       9.144357  170.4905 2.681779  167.3438 2.732207  3.146729       3.828433 
1 1 1 25 6  3  o 116.7717 2.348083  136.6968       3.877466  135.2589       7.754931  138.1347       7.754931  116.1560 3.338152  117.3874 3.303136  -1.231369      4.696165 
1 1 1 25 6  4  o 111.9304 2.651010  125.9207       4.184432  114.9992       8.368864  136.8422       8.368864  107.0517 3.908794  116.8092 3.582281  -9.757416      5.302019 
1 1 1 25 6  5  o 77.48782 3.591631  60.50463       3.925934  55.57700       7.851868  65.43223       7.851868  74.30822 5.283310  80.66743 4.866814  -6.359215      7.183261 
1 1 1 25 6  6  o 97.03763 3.080436  95.70879       4.152120  75.12590       8.304239  116.2917       8.304239  86.43201 4.803915  107.6432 3.857297  -21.21124      6.160871 
1 1 1 25 6  7  o 54.19272 5.813262  30.56735       4.281368  36.44818       8.562737  24.68653       8.562737  59.97785 7.138249  48.40760 9.177226  11.57025       11.62652 
1 1 1 25 6  8  o 113.8186 2.633954  130.1698       4.232900  138.6517       8.465800  121.6878       8.465800  117.5446 3.601100  110.0925 3.844859  7.452179       5.267909 
1 1 1 25 6  9  o 138.0365 2.442245  191.2075       4.766051  185.6337       9.532103  196.7814       9.532103  136.0175 3.503999  140.0555 3.402975  -4.037949      4.884490 
1 1 1 25 6  10 o 104.0181 2.907868  109.4738       4.232900  127.5686       8.465800  91.37894       8.465800  112.7160 3.755368  95.32014 4.440720  17.39586       5.815735 
1 1 1 25 6  11 o 203.0663 2.002965  413.4024       5.751574  406.9723       11.50315  419.8326       11.50315  201.4831 2.854619  204.6496 2.810450  -3.166519      4.005930 
1 1 1 25 6  12 o 158.4120 2.498238  252.1484       5.590013  237.9148       11.18003  266.3819       11.18003  153.9194 3.631779  162.9045 3.431465  -8.985138      4.996476 
1 1 1 25 6  13 o 72.22247 4.773702  53.12128       4.862988  48.75913       9.725976  57.48343       9.725976  69.20253 7.027183  75.24240 6.463096  -6.039871      9.547403 
1 1 1 25 6  14 o 201.3831 2.138792  407.0047       6.090852  412.3685       12.18170  401.6408       12.18170  202.7149 3.004640  200.0514 3.044644  2.663498       4.277584 
1 1 1 25 6  15 o 146.8652 2.670249  217.0896       5.541545  227.1548       11.08309  207.0244       11.08309  150.2919 3.687189  143.4385 3.863360  6.853394       5.340497 
1 1 1 25 6  16 o 55.52421 7.150947  33.97629       5.331515  47.46664       10.66303  20.48594       10.66303  67.92117 7.849564  43.12724 11.95527  24.79393       14.30189 
1 1 1 25 6  17 o 51.02995 12.02419  28.98405       12.08477  28.98405       12.08477  ?              ?         51.02995 12.02419  ?        ?         ?              ?        
1 1 1 25 6  18 o 69.17113 7.000127  54.47839       5.993915  82.36383       11.98783  26.59295       11.98783  89.66459 6.684819  48.67768 12.30123  40.98691       14.00025 
1 1 1 25 6  19 o 79.47567 6.094733  66.12695       6.850189  66.30466       13.70038  65.94923       13.70038  79.58748 8.607121  79.36386 8.631371  0.2236176      12.18947 
1 1 1 25 6  20 o 32.84061 13.62084  5.977760       14.66974  5.977760       14.66974  ?              ?         32.84061 13.62084  ?        ?         ?              ?        
1 1 1 25 6  21 o 29.03297 12.07177  4.135963       11.56777  4.135963       11.56777  ?              ?         29.03297 12.07177  ?        ?         ?              ?        
1 1 1 25 6  22 o 103.6311 4.905052  111.8649       7.173312  103.7545       14.34662  119.9753       14.34662  99.71801 7.193597  107.5442 6.670106  -7.826187      9.810104 
1 1 1 25 6  23 o 39.87888 12.88824  18.41796       11.69702  18.41796       11.69702  ?              ?         39.87888 12.88824  ?        ?         ?              ?        
1 1 1 25 6  24 o 19.31319 9.403314  -17.67478      11.63240  -17.67478      11.63240  ?              ?         19.31319 9.403314  ?        ?         ?              ?        
1 1 1 25 6  25 o 38.14481 13.03545  17.06085       11.95552  17.06085       11.95552  ?              ?         38.14481 13.03545  ?        ?         ?              ?        
1 1 1 25 6  26 o 25.99102 11.86784  -4.006714      13.86194  -4.006714      13.86194  ?              ?         25.99102 11.86784  ?        ?         ?              ?        
1 1 1 25 6  27 o 135.4470 5.689652  191.4499       15.41293  191.4499       15.41293  ?              ?         135.4470 5.689652  ?        ?         ?              ?        
1 1 1 25 6  28 o 41.21429 14.70533  23.97566       15.34830  23.97566       15.34830  ?              ?         41.21429 14.70533  ?        ?         ?              ?        
1 1 1 25 7  0  o 48.67410 12.70301  28.33781       10.66303  28.33781       10.66303  28.33781       10.66303  48.67410 12.70301  48.67410 12.70301  0.000000       0.000000 
1 1 1 25 7  1  o 53.38346 5.537458  30.24424       3.877466  40.74570       7.754931  19.74276       7.754931  63.56221 6.100269  43.20472 9.243402  20.35750       11.07492 
1 1 1 25 7  2  o 180.3266 1.730937  325.8040       4.410617  310.5850       8.821234  341.0231       8.821234  176.1068 2.504513  184.5465 2.389976  -8.439713      3.461874 
1 1 1 25 7  3  o 59.14677 4.958003  35.62422       4.103651  41.48888       8.207302  29.75955       8.207302  64.10450 6.401503  54.18905 7.572842  9.915447       9.916006 
1 1 1 25 7  4  o 166.7540 2.002962  278.8382       4.717583  294.9136       9.435166  262.7629       9.435166  171.5741 2.749590  161.9339 2.913277  9.640152       4.005924 
1 1 1 25 7  5  o 73.16765 4.024789  55.17311       4.022871  71.41000       8.045741  38.93621       8.045741  84.26333 4.774165  62.07197 6.480978  22.19136       8.049579 
1 1 1 25 7  6  o 53.80693 5.403707  35.62422       3.489719  64.91524       6.979438  6.333194       6.979438  80.37074 4.342027  27.24312 9.896816  53.12762       10.80741 
1 1 1 25 7  7  o 199.3050 1.845909  397.9895       5.202266  405.0013       10.40453  390.9778       10.40453  201.0640 2.587368  197.5459 2.633447  3.518097       3.691818 
1 1 1 25 7  8  f 24.60541 6.942056  0.4200588      4.087495  8.433488       8.174990  -7.593370      8.174990  30.39531 10.74349  18.81551 8.794659  11.57980       13.88411 
1 1 1 25 7  9  o 118.4774 2.810601  141.4790       4.685271  125.1129       9.370542  157.8452       9.370542  111.5706 4.199378  125.3843 3.736729  -13.81371      5.621202 
1 1 1 25 7  10 o 118.9861 2.882073  142.3515       4.846832  136.7130       9.693664  147.9899       9.693664  116.6168 4.156206  121.3555 3.993911  -4.738777      5.764145 
1 1 1 25 7  11 o 94.46280 3.509053  89.95721       4.685271  93.31767       9.370542  86.59673       9.370542  96.24152 4.868243  92.68408 5.055098  3.557442       7.018106 
1 1 1 25 7  12 o 84.70615 3.864403  73.73647       4.507554  54.63995       9.015107  92.83298       9.015107  73.43394 6.138244  95.97836 4.696427  -22.54443      7.728807 
1 1 1 25 7  13 o 132.5861 2.786260  176.9740       5.218422  167.2803       10.43684  186.6677       10.43684  128.9305 4.047471  136.2417 3.830269  -7.311234      5.572520 
1 1 1 25 7  14 o 110.6052 3.305222  123.4003       5.169954  122.7541       10.33991  124.0466       10.33991  110.3131 4.686619  110.8974 4.661927  -0.5842819     6.610444 
1 1 1 25 7  15 o 53.27345 7.010568  30.47042       5.089174  29.37180       10.17835  31.56903       10.17835  52.23594 10.10324  54.31096 9.721971  -2.075027      14.02114 
1 1 1 25 7  16 o 185.8275 2.484048  347.4694       6.527067  340.4738       13.05413  354.4650       13.05413  183.9452 3.548375  187.7098 3.477212  -3.764572      4.968095 
1 1 1 25 7  17 o 137.8514 3.152303  192.1446       6.139321  182.3378       12.27864  201.9513       12.27864  134.2944 4.571540  141.4084 4.341554  -7.114029      6.304607 
1 1 1 25 7  18 o 128.4362 3.262945  167.8781       5.880823  144.1448       11.76165  191.6114       11.76165  119.1969 4.933705  137.6756 4.271508  -18.47868      6.525889 
1 1 1 25 7  19 o 60.70599 11.17023  40.71339       13.05413  40.71339       13.05413  ?              ?         60.70599 11.17023  ?        ?         ?              ?        
1 1 1 25 7  20 o 55.78111 8.746948  32.76458       9.758288  32.76458       9.758288  ?              ?         55.78111 8.746948  ?        ?         ?              ?        
1 1 1 25 7  21 o 62.62963 10.11214  42.32900       12.66639  42.32900       12.66639  ?              ?         62.62963 10.11214  ?        ?         ?              ?        
1 1 1 25 7  22 o 43.39135 14.06693  22.32774       13.92656  22.32774       13.92656  ?              ?         43.39135 14.06693  ?        ?         ?              ?        
1 1 1 25 7  23 o 23.55190 10.80298  -5.686950      11.63240  -5.686950      11.63240  ?              ?         23.55190 10.80298  ?        ?         ?              ?        
1 1 1 25 7  24 o 77.25513 6.984831  62.62107       10.79228  62.62107       10.79228  ?              ?         77.25513 6.984831  ?        ?         ?              ?        
1 1 1 25 7  25 o 42.94744 12.63399  22.55393       11.56777  22.55393       11.56777  ?              ?         42.94744 12.63399  ?        ?         ?              ?        
1 1 1 25 7  26 o 49.30009 11.93990  29.63030       11.66471  29.63030       11.66471  ?              ?         49.30009 11.93990  ?        ?         ?              ?        
1 1 1 25 7  27 o 32.03606 13.37276  9.079732       14.28200  9.079732       14.28200  ?              ?         32.03606 13.37276  ?        ?         ?              ?        
1 1 1 25 7  28 o 68.34232 10.99259  55.38313       15.02518  55.38313       15.02518  ?              ?         68.34232 10.99259  ?        ?         ?              ?        
1 1 1 25 8  0  o 155.6063 4.128358  243.1494       12.82795  243.1494       12.82795  243.1494       12.82795  155.6063 4.128358  155.6063 4.128358  0.000000       0.000000 
1 1 1 25 8  1  o 71.53455 3.729864  51.60261       3.764373  47.53127       7.528745  55.67395       7.528745  68.68884 5.480327  74.38026 5.060984  -5.691422      7.459728 
1 1 1 25 8  2  o 137.7104 2.215276  190.1250       4.313681  193.8086       8.627361  186.4415       8.627361  139.0478 3.102300  136.3729 3.163150  2.674896       4.430551 
1 1 1 25 8  3  o 170.8052 1.934325  292.4417       4.669115  279.6945       9.338230  305.1888       9.338230  167.0737 2.794643  174.5367 2.675148  -7.462982      3.868649 
1 1 1 25 8  4  o 100.4802 2.787717  101.4280       3.958246  96.80740       7.916492  106.0487       7.916492  98.18087 4.031586  102.7794 3.851204  -4.598572      5.575434 
1 1 1 25 8  5  o 96.25396 3.347679  93.22072       4.556022  91.02351       9.112044  95.41797       9.112044  95.11259 4.790136  97.39533 4.677866  -2.282745      6.695359 
1 1 1 25 8  6  o 135.0895 2.470283  183.1456       4.717583  177.3618       9.435166  188.9295       9.435166  132.9487 3.548423  137.2303 3.437714  -4.281525      4.940565 
1 1 1 25 8  7  o 160.7268 2.014015  259.1278       4.572178  244.2157       9.144357  274.0399       9.144357  156.0878 2.929235  165.3657 2.764889  -9.277908      4.028030 
1 1 1 25 8  8  o 60.18909 5.553780  38.32228       4.394461  50.73018       8.788922  25.91439       8.788922  70.82903 6.204322  49.54914 9.213265  21.27990       11.10756 
1 1 1 25 8  9  f 43.69093 6.983517  20.37285       4.491398  10.27528       8.982796  30.47042       8.982796  32.74445 11.29174  54.63740 8.220373  -21.89295      13.96703 
1 1 1 25 8  10 o 141.5506 2.308351  201.0466       4.620646  203.5670       9.241293  198.5262       9.241293  142.4409 3.243905  140.6604 3.284967  1.780533       4.616701 
1 1 1 25 8  11 o 102.4886 3.057440  105.7902       4.426773  100.2002       8.853546  111.3802       8.853546  99.76149 4.437357  105.2158 4.207329  -5.454277      6.114880 
1 1 1 25 8  12 o 60.13898 6.256091  39.80865       4.782208  21.74612       9.564416  57.87118       9.564416  44.78321 10.79022  75.49474 6.334491  -30.71153      12.51218 
1 1 1 25 8  13 o 28.19396 7.766014  2.859631       4.943769  -5.880823      9.887537  11.60008       9.887537  22.02017 10.04427  34.36776 11.84721  -12.34759      15.53203 
1 1 1 25 8  14 o 50.43781 6.745224  27.06148       4.685271  22.32774       9.370542  31.79522       9.370542  45.33433 10.52768  55.54129 8.435655  -10.20696      13.49045 
1 1 1 25 8  15 o 110.3307 3.410606  123.4165       5.299203  110.5078       10.59841  136.3252       10.59841  104.4807 5.071945  116.1807 4.561172  -11.70004      6.821211 
1 1 1 25 8  16 o 78.75322 4.974680  64.05897       5.476921  53.18591       10.95384  74.93202       10.95384  71.84998 7.622718  85.65647 6.394054  -13.80650      9.949360 
1 1 1 25 8  17 o 113.8001 3.818465  131.6723       6.139321  125.0483       12.27864  138.2963       12.27864  110.8897 5.536419  116.7105 5.260300  -5.820732      7.636929 
1 1 1 25 8  18 o 92.49490 4.998552  88.47084       6.510911  97.55057       13.02182  79.39111       13.02182  97.40314 6.684499  87.58667 7.433678  9.816467       9.997105 
1 1 1 25 8  19 o 57.88996 12.23850  37.90223       13.73269  37.90223       13.73269  ?              ?         57.88996 12.23850  ?        ?         ?              ?        
1 1 1 25 8  20 o 50.20797 11.66746  28.59631       11.50315  28.59631       11.50315  ?              ?         50.20797 11.66746  ?        ?         ?              ?        
1 1 1 25 8  21 o 116.7234 4.719229  141.4790       7.771087  152.4813       15.54217  130.4767       15.54217  121.4364 6.399304  112.0105 6.937822  9.425972       9.438457 
1 1 1 25 8  22 o 35.66433 13.62679  12.56945       13.57113  12.56945       13.57113  ?              ?         35.66433 13.62679  ?        ?         ?              ?        
1 1 1 25 8  23 o 22.39988 10.52233  -9.822913      12.14939  -9.822913      12.14939  ?              ?         22.39988 10.52233  ?        ?         ?              ?        
1 1 1 25 8  24 o 75.40760 7.391638  60.03609       11.14771  60.03609       11.14771  ?              ?         75.40760 7.391638  ?        ?         ?              ?        
1 1 1 25 8  25 f 81.68266 6.843574  70.44063       11.18003  70.44063       11.18003  ?              ?         81.68266 6.843574  ?        ?         ?              ?        
1 1 1 25 8  26 o 74.66503 8.785076  61.52246       13.11876  61.52246       13.11876  ?              ?         74.66503 8.785076  ?        ?         ?              ?        
1 1 1 25 8  27 o 47.25892 13.67918  30.40579       13.66807  30.40579       13.66807  ?              ?         47.25892 13.67918  ?        ?         ?              ?        
1 1 1 25 9  0  o 21.32697 13.28542  3.748217       11.14771  3.748217       11.14771  3.748217       11.14771  21.32697 13.28542  21.32697 13.28542  0.000000       0.000000 
1 1 1 25 9  1  o 115.3803 2.564834  133.6110       4.184432  130.8645       8.368864  136.3575       8.368864  114.1901 3.664444  116.5705 3.589615  -2.380417      5.129667 
1 1 1 25 9  2  o 44.30180 6.258145  20.53441       3.845154  24.00798       7.690307  17.06085       7.690307  48.58846 7.913717  40.01513 9.696938  8.573334       12.51629 
1 1 1 25 9  3  f 108.4397 2.644740  118.0527       4.055182  115.5162       8.110365  120.5892       8.110365  107.2701 3.780346  109.6092 3.699673  -2.339096      5.289480 
1 1 1 25 9  4  o 68.00251 4.864812  48.58142       4.410617  66.85397       8.821234  30.30886       8.821234  81.43771 5.415939  54.56730 8.082894  26.87041       9.729624 
1 1 1 25 9  5  o 163.8083 1.939086  268.9184       4.491398  263.5061       8.982796  274.3307       8.982796  162.1562 2.769797  165.4603 2.714487  -3.304031      3.878171 
1 1 1 25 9  6  o 189.0441 1.984964  358.5202       5.299203  336.4671       10.59841  380.5733       10.59841  183.2113 2.892399  194.8769 2.719257  -11.66556      3.969928 
1 1 1 25 9  7  o 176.7331 2.097811  313.5092       5.234579  292.7810       10.46916  334.2375       10.46916  170.8688 3.063508  182.5974 2.866733  -11.72856      4.195621 
1 1 1 25 9  8  o 103.4326 2.962945  107.6320       4.329836  102.1712       8.659673  113.0928       8.659673  100.7928 4.295780  106.0723 4.081966  -5.279533      5.925890 
1 1 1 25 9  9  o 142.6060 2.560121  205.2957       5.121486  175.4230       10.24297  235.1683       10.24297  132.1322 3.876033  153.0798 3.345631  -20.94768      5.120242 
1 1 1 25 9  10 o 71.48419 4.675560  51.94188       4.717583  48.27445       9.435166  55.60933       9.435166  68.91898 6.845115  74.04940 6.370860  -5.130417      9.351120 
1 1 1 25 9  11 o 132.8996 2.570355  177.5233       4.830676  179.6559       9.661352  175.3907       9.661352  133.7019 3.613020  132.0972 3.656910  1.604675       5.140710 
1 1 1 25 9  12 o 76.51152 4.966351  61.31242       5.137642  41.10114       10.27528  81.52372       10.27528  63.30351 8.115887  89.71952 5.726337  -26.41601      9.932701 
1 1 1 25 9  13 o 102.0159 4.043832  105.9033       5.800042  92.89761       11.60008  118.9089       11.60008  95.64162 6.064350  108.3903 5.351073  -12.74866      8.087665 
1 1 1 25 9  14 o 22.37370 7.293491  -7.399497      5.379983  -7.593370      10.75997  -7.205624      10.75997  22.29027 10.29089  22.45713 10.33817  -0.1668625     14.58698 
1 1 1 25 9  15 o 71.45523 5.390343  53.05666       5.363828  63.39656       10.72766  42.71674       10.72766  78.69048 6.816362  64.21999 8.352270  14.47048       10.78069 
1 1 1 25 9  16 o 55.51244 7.272322  35.47881       5.525389  13.50651       11.05078  57.45111       11.05078  36.31284 12.52406  74.71204 7.395580  -38.39920      14.54464 
1 1 1 25 9  17 o 80.95898 5.247941  67.87180       5.993915  73.15485       11.98783  62.58876       11.98783  84.22178 7.116824  77.69619 7.714555  6.525589       10.49588 
1 1 1 25 9  18 o 157.7646 3.023130  251.9545       6.737096  265.8649       13.47419  238.0441       13.47419  162.1732 4.154259  153.3560 4.393108  8.817200       6.046260 
1 1 1 25 9  19 o 109.9190 4.831264  124.8867       7.496434  116.4532       14.99287  133.3202       14.99287  106.0827 7.066591  113.7552 6.589971  -7.672455      9.662527 
1 1 1 25 9  20 o 30.61665 12.66589  5.428452       12.63408  5.428452       12.63408  ?              ?         30.61665 12.66589  ?        ?         ?              ?        
1 1 1 25 9  21 o 34.35177 12.45578  12.21402       11.05078  12.21402       11.05078  ?              ?         34.35177 12.45578  ?        ?         ?              ?        
1 1 1 25 9  22 o 116.7665 4.392943  141.8829       7.189467  162.9505       14.37893  120.8154       14.37893  125.7878 5.715554  107.7453 6.672650  18.04247       8.785887 
1 1 1 25 9  23 o 63.73323 8.568158  43.62149       10.92153  43.62149       10.92153  ?              ?         63.73323 8.568158  ?        ?         ?              ?        
1 1 1 25 9  24 o 69.88663 7.721276  52.08729       10.79228  52.08729       10.79228  ?              ?         69.88663 7.721276  ?        ?         ?              ?        
1 1 1 25 9  25 f 22.50302 10.47918  -6.720941      11.47084  -6.720941      11.47084  ?              ?         22.50302 10.47918  ?        ?         ?              ?        
1 1 1 25 9  26 o 43.46406 12.60880  23.84641       11.60008  23.84641       11.60008  ?              ?         43.46406 12.60880  ?        ?         ?              ?        
1 1 1 25 9  27 o 24.53114 11.03284  -0.6139321     11.34159  -0.6139321     11.34159  ?              ?         24.53114 11.03284  ?        ?         ?              ?        
1 1 1 25 10 0  o 85.42140 7.544758  75.22284       12.69870  75.22284       12.69870  75.22284       12.69870  85.42140 7.544758  85.42140 7.544758  0.000000       0.000000 
1 1 1 25 10 1  o 57.41460 5.481575  34.80025       4.152120  45.78640       8.304239  23.81410       8.304239  67.31030 6.168625  47.51889 9.063043  19.79141       10.96315 
1 1 1 25 10 2  o 208.2475 1.860366  434.6154       5.476921  421.1574       10.95384  448.0735       10.95384  205.0163 2.671456  211.4788 2.589820  -6.462494      3.720732 
1 1 1 25 10 3  o 43.26502 6.968422  20.01742       4.184432  23.20017       8.368864  16.83466       8.368864  46.83414 9.264165  39.69589 10.41205  7.138252       13.93684 
1 1 1 25 10 4  o 77.03477 3.531225  59.79375       3.845154  57.64499       7.690307  61.94251       7.690307  75.64011 5.083485  78.42945 4.902691  -2.789345      7.062450 
1 1 1 25 10 5  o 72.38348 3.948809  52.91125       4.039027  50.50399       8.078053  55.31851       8.078053  70.72063 5.711243  74.04633 5.454730  -3.325699      7.897618 
1 1 1 25 10 6  o 237.0690 1.749393  563.1050       5.864666  571.1830       11.72933  555.0269       11.72933  238.7727 2.456171  235.3652 2.491730  3.407471       3.498785 
1 1 1 25 10 7  o 58.12965 5.974941  37.53063       4.329836  18.35334       8.659673  56.70794       8.659673  41.34577 10.45915  74.91354 5.779779  -33.56777      11.94988 
1 1 1 25 10 8  o 41.50343 6.863540  17.88481       4.572178  31.56903       9.144357  4.200588       9.144357  55.57233 8.227437  27.43452 10.98827  28.13781       13.72708 
1 1 1 25 10 9  o 145.9512 2.513367  214.0361       5.186110  207.8645       10.37222  220.2077       10.37222  143.8369 3.605550  148.0654 3.502580  -4.228577      5.026734 
1 1 1 25 10 10 o 140.2566 2.755352  197.9769       5.460764  207.2505       10.92153  188.7033       10.92153  143.5625 3.803753  136.9506 3.987396  6.611893       5.510705 
1 1 1 25 10 11 o 108.2272 3.185021  118.2466       4.862988  108.7952       9.725976  127.6979       9.725976  103.8608 4.682217  112.5937 4.319060  -8.732841      6.370042 
1 1 1 25 10 12 o 46.54288 7.162000  23.26480       4.701427  17.02854       9.402855  29.50105       9.402855  39.64059 11.30462  53.44518 8.796728  -13.80460      14.32400 
1 1 1 25 10 13 o 56.71813 6.068116  33.94398       4.685271  39.97021       9.370542  27.91775       9.370542  62.40688 7.507619  51.02938 9.535397  11.37749       12.13623 
1 1 1 25 10 14 o 63.80259 6.818836  45.57638       5.525389  66.82166       11.05078  24.33110       11.05078  80.79044 6.839162  46.81475 11.79881  33.97569       13.63767 
1 1 1 25 10 15 o 55.72723 10.50264  33.76626       11.27696  33.76626       11.27696  ?              ?         55.72723 10.50264  ?        ?         ?              ?        
1 1 1 25 10 16 o 128.2269 3.332569  166.6179       6.042384  169.8976       12.08477  163.3382       12.08477  129.5057 4.665728  126.9480 4.759732  2.557732       6.665138 
1 1 1 25 10 17 o 186.3723 2.542439  350.5875       6.688628  375.0802       13.37726  326.0949       13.37726  192.9433 3.466630  179.8015 3.720008  13.14180       5.084878 
1 1 1 25 10 18 o 53.32827 13.32400  32.99077       14.18506  32.99077       14.18506  ?              ?         53.32827 13.32400  ?        ?         ?              ?        
1 1 1 25 10 19 o 61.15020 8.850822  39.55015       10.82459  39.55015       10.82459  ?              ?         61.15020 8.850822  ?        ?         ?              ?        
1 1 1 25 10 20 o 26.88191 11.70893  0.5493076      11.79396  0.5493076      11.79396  ?              ?         26.88191 11.70893  ?        ?         ?              ?        
1 1 1 25 10 21 o 117.9894 4.037851  143.4178       6.720941  154.7432       13.44188  132.0923       13.44188  122.7887 5.473581  113.1900 5.937749  9.598679       8.075702 
1 1 1 25 10 22 o 72.09954 10.53179  57.61268       15.18674  57.61268       15.18674  ?              ?         72.09954 10.53179  ?        ?         ?              ?        
1 1 1 25 10 23 o 74.91880 6.706660  58.71129       10.04910  58.71129       10.04910  ?              ?         74.91880 6.706660  ?        ?         ?              ?        
1 1 1 25 10 24 o 29.27950 11.61450  7.496434       10.11372  7.496434       10.11372  ?              ?         29.27950 11.61450  ?        ?         ?              ?        
1 1 1 25 10 25 o 71.50707 8.969707  56.64331       12.82795  56.64331       12.82795  ?              ?         71.50707 8.969707  ?        ?         ?              ?        
1 1 1 25 10 26 o 52.47686 11.43189  34.05708       11.66471  34.05708       11.66471  ?              ?         52.47686 11.43189  ?        ?         ?              ?        
1 1 1 25 11 0  o 70.90516 7.053913  52.11961       9.822913  52.11961       9.822913  52.11961       9.822913  70.90516 7.053913  70.90516 7.053913  0.000000       0.000000 
1 1 1 25 11 1  o 33.25666 7.748765  10.58225       4.410617  5.686950       8.821234  15.47755       8.821234  28.34706 10.94626  38.16627 10.97055  -9.819212      15.49753 
1 1 1 25 11 2  o 76.39639 3.427157  59.14750       3.667436  49.82543       7.334872  68.46958       7.334872  70.29527 5.217188  82.49751 4.445512  -12.20224      6.854315 
1 1 1 25 11 3  o 186.8507 1.804983  350.0059       4.766051  334.4314       9.532103  365.5804       9.532103  182.6831 2.608918  191.0183 2.495075  -8.335251      3.609966 
1 1 1 25 11 4  o 75.30954 3.444426  57.14415       3.667436  55.60933       7.334872  58.67898       7.334872  74.29053 4.936614  76.32856 4.804802  -2.038033      6.888852 
1 1 1 25 11 5  o 182.3643 2.156220  333.6721       5.557701  346.7747       11.11540  320.5695       11.11540  185.9568 2.988706  178.7719 3.108822  7.184845       4.312440 
1 1 1 25 11 6  o 32.64218 7.137399  8.174990       4.475242  -4.071339      8.950483  20.42132       8.950483  21.70410 9.779036  43.58027 10.39905  -21.87617      14.27480 
1 1 1 25 11 7  o 154.3359 2.420614  239.1912       5.283047  236.3638       10.56609  242.0185       10.56609  153.4199 3.443521  155.2519 3.402888  -1.831924      4.841228 
1 1 1 25 11 8  o 26.07664 7.704757  1.761016       4.782208  -0.1938733     9.564416  3.715904       9.564416  24.73755 10.65583  27.41574 11.13132  -2.678188      15.40951 
1 1 1 25 11 9  o 161.8522 2.302134  263.1184       5.266891  253.7155       10.53378  272.5212       10.53378  158.9474 3.313605  164.7570 3.196764  -5.809525      4.604267 
1 1 1 25 11 10 o 98.36380 3.728140  97.82523       5.186110  97.61520       10.37222  98.03526       10.37222  98.25703 5.278105  98.47057 5.266661  -0.2135315     7.456280 
1 1 1 25 11 11 o 48.49303 7.194612  25.65590       4.911457  15.18674       9.822913  36.12506       9.822913  37.75731 11.75954  59.22876 8.292351  -21.47145      14.38922 
1 1 1 25 11 12 o 36.30224 8.051553  12.82795       5.089174  3.618968       10.17835  22.03693       10.17835  27.84676 11.42369  44.75772 11.34942  -16.91096      16.10311 
1 1 1 25 11 13 o 86.16512 4.189669  75.86907       5.073017  85.53043       10.14603  66.20773       10.14603  91.77142 5.527884  80.55882 6.297284  11.21260       8.379337 
1 1 1 25 11 14 o 85.41824 4.378466  74.49581       5.283047  78.55099       10.56609  70.44063       10.56609  87.79197 6.017689  83.04452 6.361705  4.747452       8.756932 
1 1 1 25 11 15 o 74.86453 5.739097  59.11520       5.913135  74.18884       11.82627  44.04155       11.82627  84.93182 6.962214  64.79725 9.125595  20.13457       11.47819 
1 1 1 25 11 16 o 56.92673 10.69577  35.64037       11.72933  35.64037       11.72933  ?              ?         56.92673 10.69577  ?        ?         ?              ?        
1 1 1 25 11 17 o 50.61052 12.99151  29.50105       13.21570  29.50105       13.21570  ?              ?         50.61052 12.99151  ?        ?         ?              ?        
1 1 1 25 11 18 o 106.4024 4.699325  116.9056       7.060219  109.5707       14.12044  124.2405       14.12044  102.9556 6.857535  109.8492 6.427195  -6.893517      9.398650 
1 1 1 25 11 19 o 69.00442 8.920409  50.73018       12.31095  50.73018       12.31095  ?              ?         69.00442 8.920409  ?        ?         ?              ?        
1 1 1 25 11 20 o 75.73840 8.532584  60.97314       12.92488  60.97314       12.92488  ?              ?         75.73840 8.532584  ?        ?         ?              ?        
1 1 1 25 11 21 f 25.26872 11.68185  -7.270248      13.92656  -7.270248      13.92656  ?              ?         25.26872 11.68185  ?        ?         ?              ?        
1 1 1 25 11 22 o 38.72559 13.26246  17.51322       12.37558  17.51322       12.37558  ?              ?         38.72559 13.26246  ?        ?         ?              ?        
1 1 1 25 11 23 o 84.04291 6.286131  73.83340       10.56609  73.83340       10.56609  ?              ?         84.04291 6.286131  ?        ?         ?              ?        
1 1 1 25 11 24 o 41.34707 12.56615  21.16450       11.30927  21.16450       11.30927  ?              ?         41.34707 12.56615  ?        ?         ?              ?        
1 1 1 25 11 25 o 71.79340 7.538710  55.57700       10.82459  55.57700       10.82459  ?              ?         71.79340 7.538710  ?        ?         ?              ?        
1 1 1 25 11 26 o 23.33138 10.74991  -3.942090      11.66471  -3.942090      11.66471  ?              ?         23.33138 10.74991  ?        ?         ?              ?        
1 1 1 25 12 0  o 79.30382 8.333144  65.62611       12.95720  65.62611       12.95720  65.62611       12.95720  79.30382 8.333144  79.30382 8.333144  0.000000       0.000000 
1 1 1 25 12 1  o 78.05971 3.792854  61.52246       4.184432  64.01050       8.368864  59.03442       8.368864  79.65339 5.253301  76.46603 5.472275  3.187355       7.585708 
1 1 1 25 12 2  o 63.76473 4.831711  41.53735       4.313681  34.89719       8.627361  48.17751       8.627361  58.55797 7.366514  68.97150 6.254294  -10.41352      9.663423 
1 1 1 25 12 3  o 47.71846 6.723782  24.89656       4.459085  12.47251       8.918171  37.32061       8.918171  34.89317 11.25135  60.54374 7.365064  -25.65057      13.44756 
1 1 1 25 12 4  o 73.64700 4.214092  55.12463       4.362149  48.17751       8.724298  62.07177       8.724298  68.93050 6.328329  78.36351 5.566556  -9.433014      8.428185 
1 1 1 25 12 5  o 149.2047 2.221008  223.9721       4.669115  246.1221       9.338230  201.8221       9.338230  156.6273 2.981034  141.7820 3.293166  14.84540       4.442016 
1 1 1 25 12 6  o 89.06615 3.862479  80.42510       4.846832  88.37390       9.693664  72.47630       9.693664  93.52845 5.182201  84.60385 5.728855  8.924599       7.724959 
1 1 1 25 12 7  o 136.7751 2.383569  188.0571       4.604490  177.0063       9.208981  199.1079       9.208981  132.7354 3.468925  140.8149 3.269889  -8.079544      4.767139 
1 1 1 25 12 8  o 118.5958 3.055023  142.0122       5.105330  128.1826       10.21066  155.8418       10.21066  112.7653 4.527396  124.4264 4.103092  -11.66115      6.110047 
1 1 1 25 12 9  o 203.4963 1.864718  415.4381       5.363828  430.3017       10.72766  400.5745       10.72766  207.1484 2.589365  199.8443 2.684004  7.304123       3.729435 
1 1 1 25 12 10 o 175.1163 2.198597  308.0000       5.444608  304.5426       10.88922  311.4574       10.88922  174.1292 3.126764  176.1035 3.091709  -1.974350      4.397194 
1 1 1 25 12 11 o 91.89859 4.273489  86.53210       5.493076  101.0080       10.98615  72.05624       10.98615  99.77460 5.505486  84.02259 6.537619  15.75201       8.546978 
1 1 1 25 12 12 o 46.10075 8.224330  23.63638       5.460764  17.41628       10.92153  29.85648       10.92153  39.96215 12.39037  52.23935 10.81837  -12.27720      16.44866 
1 1 1 25 12 13 o 73.09172 5.538814  55.65779       5.638482  66.43391       11.27696  44.88166       11.27696  80.46336 7.007515  65.72007 8.579543  14.74329       11.07763 
1 1 1 25 12 14 o 103.6900 4.038277  109.8777       5.896979  98.51994       11.79396  121.2354       11.79396  98.21318 6.004265  109.1667 5.401809  -10.95357      8.076554 
1 1 1 25 12 15 o 82.36569 5.105303  71.19997       5.783886  89.63408       11.56777  52.76585       11.56777  93.55610 6.182266  71.17528 8.126258  22.38082       10.21061 
1 1 1 25 12 16 o 89.19672 4.764639  81.94377       6.010072  82.68695       12.02014  81.20060       12.02014  89.61332 6.706673  88.78013 6.769614  0.8331909      9.529278 
1 1 1 25 12 17 o 73.39399 9.047280  56.99874       13.28032  56.99874       13.28032  ?              ?         73.39399 9.047280  ?        ?         ?              ?        
1 1 1 25 12 18 o 28.84633 11.83351  4.976081       10.92153  4.976081       10.92153  ?              ?         28.84633 11.83351  ?        ?         ?              ?        
1 1 1 25 12 19 o 65.49821 9.101934  45.94797       11.92321  45.94797       11.92321  ?              ?         65.49821 9.101934  ?        ?         ?              ?        
1 1 1 25 12 20 o 83.71120 7.526928  73.70415       12.60176  73.70415       12.60176  ?              ?         83.71120 7.526928  ?        ?         ?              ?        
1 1 1 25 12 21 o 38.10592 14.10538  16.25304       14.24969  16.25304       14.24969  ?              ?         38.10592 14.10538  ?        ?         ?              ?        
1 1 1 25 12 22 o 48.72410 13.94409  29.75955       14.28200  29.75955       14.28200  ?              ?         48.72410 13.94409  ?        ?         ?              ?        
1 1 1 25 12 23 o 110.7672 3.607889  126.9062       5.622325  112.4465       11.24465  141.3659       11.24465  104.2401 5.393631  117.2943 4.793351  -13.05416      7.215779 
1 1 1 25 12 24 o 51.62079 10.09356  30.95510       10.04910  30.95510       10.04910  ?              ?         51.62079 10.09356  ?        ?         ?              ?        
1 1 1 25 12 25 o 55.88439 10.14556  37.12674       10.92153  37.12674       10.92153  ?              ?         55.88439 10.14556  ?        ?         ?              ?        
1 1 1 25 13 0  o 19.67846 12.97466  -0.8724298     12.56945  -0.8724298     12.56945  -0.8724298     12.56945  19.67846 12.97466  19.67846 12.97466  0.000000       0.000000 
1 1 1 25 13 1  o 27.40466 7.506531  5.331515       4.152120  5.848510       8.304239  4.814519       8.304239  27.86041 10.65527  26.94890 10.57626  0.9115162      15.01306 
1 1 1 25 13 2  o 63.71840 5.372451  42.15128       4.717583  31.50441       9.435166  52.79816       9.435166  55.36377 8.521066  72.07303 6.545560  -16.70926      10.74490 
1 1 1 25 13 3  o 22.55437 6.989038  -4.685271      4.604490  -13.08645      9.208981  3.715904       9.208981  18.08405 8.697504  27.02470 10.94258  -8.940649      13.97808 
1 1 1 25 13 4  o 58.52470 4.997302  34.91335       4.135963  35.22031       8.271927  34.60638       8.271927  58.78695 7.035513  58.26244 7.098851  0.5245094      9.994604 
1 1 1 25 13 5  o 157.7705 2.399874  250.2420       5.347671  264.8955       10.69534  235.5883       10.69534  162.4144 3.292608  153.1265 3.492322  9.287918       4.799748 
1 1 1 25 13 6  o 102.9656 3.417402  108.8114       4.846832  80.74822       9.693664  136.8745       9.693664  89.33820 5.425263  116.5931 4.157050  -27.25488      6.834804 
1 1 1 25 13 7  o 122.1373 2.855017  150.2680       4.927613  143.4986       9.855226  157.0374       9.855226  119.3660 4.128153  124.9085 3.944978  -5.542458      5.710035 
1 1 1 25 13 8  o 187.1732 2.234048  351.9123       5.913135  356.9207       11.82627  346.9039       11.82627  188.5111 3.136757  185.8353 3.181923  2.675781       4.468096 
1 1 1 25 13 9  o 82.86440 4.510151  70.00441       5.283047  67.66177       10.56609  72.34704       10.56609  81.45086 6.486177  84.27793 6.268601  -2.827072      9.020303 
1 1 1 25 13 10 o 50.41025 7.822465  27.91775       5.428452  25.75283       10.85690  30.08267       10.85690  48.29714 11.40773  52.52335 10.70642  -4.226208      15.64493 
1 1 1 25 13 11 o 112.3603 3.240170  127.8110       5.137642  118.2627       10.27528  137.3592       10.27528  108.1114 4.752176  116.6092 4.405862  -8.497887      6.480340 
1 1 1 25 13 12 o 83.30013 4.993536  72.46014       5.719262  53.47672       11.43852  91.44357       11.43852  71.90553 7.953856  94.69473 6.039684  -22.78919      9.987071 
1 1 1 25 13 13 o 111.9412 3.696099  127.4394       5.848510  123.0126       11.69702  131.8661       11.69702  109.9639 5.318572  113.9185 5.133944  -3.954544      7.392198 
1 1 1 25 13 14 o 56.60365 10.72179  35.25262       11.69702  35.25262       11.69702  ?              ?         56.60365 10.72179  ?        ?         ?              ?        
1 1 1 25 13 15 o 101.1173 4.532582  105.2247       6.462442  96.12883       12.92488  114.3206       12.92488  96.61957 6.688545  105.6149 6.118872  -8.995377      9.065165 
1 1 1 25 13 16 o 64.11588 9.852532  43.94461       12.63408  43.94461       12.63408  ?              ?         64.11588 9.852532  ?        ?         ?              ?        
1 1 1 25 13 17 o 97.96478 4.992156  99.94167       6.898657  92.02518       13.79731  107.8582       13.79731  93.92429 7.344913  102.0053 6.763041  -8.080971      9.984311 
1 1 1 25 13 18 o 62.25841 10.04268  42.10282       12.50483  42.10282       12.50483  ?              ?         62.25841 10.04268  ?        ?         ?              ?        
1 1 1 25 13 19 o 75.29812 8.539563  60.42384       12.86026  60.42384       12.86026  ?              ?         75.29812 8.539563  ?        ?         ?              ?        
1 1 1 25 13 20 o 25.50171 11.56038  -3.489719      12.69870  -3.489719      12.69870  ?              ?         25.50171 11.56038  ?        ?         ?              ?        
1 1 1 25 13 21 o 29.22320 12.74787  2.067982       14.02350  2.067982       14.02350  ?              ?         29.22320 12.74787  ?        ?         ?              ?        
1 1 1 25 13 22 o 37.13785 13.82714  15.99454       13.73269  15.99454       13.73269  ?              ?         37.13785 13.82714  ?        ?         ?              ?        
1 1 1 25 13 23 o 23.34018 10.43652  -1.227864      10.01679  -1.227864      10.01679  ?              ?         23.34018 10.43652  ?        ?         ?              ?        
1 1 1 25 13 24 o 122.1264 4.497861  153.7092       10.98615  153.7092       10.98615  ?              ?         122.1264 4.497861  ?        ?         ?              ?        
1 1 1 25 13 25 o 73.44173 6.489569  57.41880       9.532103  57.41880       9.532103  ?              ?         73.44173 6.489569  ?        ?         ?              ?        
1 1 1 25 14 0  o 17.48633 11.92933  -5.299203      12.27864  -5.299203      12.27864  -5.299203      12.27864  17.48633 11.92933  17.48633 11.92933  0.000000       0.000000 
1 1 1 25 14 1  o 119.1914 2.831116  143.0947       4.766051  134.7742       9.532103  151.4150       9.532103  115.7010 4.119283  122.6817 3.884892  -6.980698      5.662233 
1 1 1 25 14 2  o 79.11739 4.388253  63.68737       4.895300  58.09736       9.790600  69.27738       9.790600  75.58466 6.476579  82.65012 5.922919  -7.065460      8.776505 
1 1 1 25 14 3  o 41.33861 7.809719  18.56337       4.685271  21.32606       9.370542  15.80067       9.370542  44.30156 10.68416  38.37565 11.39366  5.925907       15.61944 
1 1 1 25 14 4  o 35.34307 6.721568  11.18003       4.362149  -3.134285      8.724298  25.49434       8.724298  21.80445 9.745140  48.88170 9.260137  -27.07725      13.44314 
1 1 1 25 14 5  o 175.2930 2.326842  308.7594       5.767730  313.6547       11.53546  303.8641       11.53546  176.6893 3.264335  173.8967 3.316758  2.792633       4.653683 
1 1 1 25 14 6  o 66.67490 5.179513  46.12569       4.782208  35.60806       9.564416  56.64331       9.564416  58.78764 8.134716  74.56214 6.413722  -15.77450      10.35903 
1 1 1 25 14 7  o 62.65102 6.700086  43.37915       5.396140  61.81327       10.79228  24.94503       10.79228  77.72938 6.942215  47.57267 11.46169  30.15671       13.40017 
1 1 1 25 14 8  o 70.43535 5.188558  51.13408       5.137642  44.88166       10.27528  57.38649       10.27528  65.99693 7.784668  74.87376 6.861739  -8.876823      10.37712 
1 1 1 25 14 9  o 88.00845 4.366660  79.05183       5.428452  83.39783       10.85690  74.70584       10.85690  90.47752 5.999779  85.53938 6.346144  4.938148       8.733320 
1 1 1 25 14 10 o 36.65807 12.19824  14.12044       10.46916  14.12044       10.46916  ?              ?         36.65807 12.19824  ?        ?         ?              ?        
1 1 1 25 14 11 o 100.6169 4.055758  103.1891       5.767730  99.19850       11.53546  107.1796       11.53546  98.63387 5.847617  102.6000 5.621572  -3.966095      8.111516 
1 1 1 25 14 12 o 55.17466 11.47799  33.96014       12.24633  33.96014       12.24633  ?              ?         55.17466 11.47799  ?        ?         ?              ?        
1 1 1 25 14 13 o 165.7062 2.971750  277.6588       6.963282  272.7474       13.92656  282.5703       13.92656  164.2242 4.240107  167.1882 4.164937  -2.963959      5.943501 
1 1 1 25 14 14 o 62.48696 8.868322  41.13345       11.08309  41.13345       11.08309  ?              ?         62.48696 8.868322  ?        ?         ?              ?        
1 1 1 25 14 15 o 27.81682 11.86814  2.003357       11.66471  2.003357       11.66471  ?              ?         27.81682 11.86814  ?        ?         ?              ?        
1 1 1 25 14 16 o 76.44659 5.603578  62.12024       5.929292  48.14520       11.85858  76.09526       11.85858  67.30621 8.809427  85.58698 6.927795  -18.28078      11.20716 
1 1 1 25 14 17 o 79.99458 5.226518  67.08015       5.896979  61.68401       11.79396  72.47630       11.79396  76.62177 7.696219  83.36739 7.073483  -6.745628      10.45304 
1 1 1 25 14 18 o 23.00403 10.70699  -7.948804      11.95552  -7.948804      11.95552  ?              ?         23.00403 10.70699  ?        ?         ?              ?        
1 1 1 25 14 19 o 46.81985 12.34769  26.10827       11.72933  26.10827       11.72933  ?              ?         46.81985 12.34769  ?        ?         ?              ?        
1 1 1 25 14 20 o 38.41302 13.10573  17.22241       12.08477  17.22241       12.08477  ?              ?         38.41302 13.10573  ?        ?         ?              ?        
1 1 1 25 14 21 o 33.40921 12.79500  11.66471       11.98783  11.66471       11.98783  ?              ?         33.40921 12.79500  ?        ?         ?              ?        
1 1 1 25 14 22 o 35.84228 14.03429  14.37893       14.60512  14.37893       14.60512  ?              ?         35.84228 14.03429  ?        ?         ?              ?        
1 1 1 25 14 23 o 113.1186 3.528994  132.5285       5.638482  125.1775       11.27696  139.8796       11.27696  109.8693 5.131990  116.3678 4.845396  -6.498512      7.057987 
1 1 1 25 14 24 o 33.64759 11.01101  13.76500       8.530425  13.76500       8.530425  ?              ?         33.64759 11.01101  ?        ?         ?              ?        
1 1 1 25 15 0  o 87.29459 7.682745  78.97105       13.21570  78.97105       13.21570  78.97105       13.21570  87.29459 7.682745  87.29459 7.682745  0.000000       0.000000 
1 1 1 25 15 1  o 28.26498 8.035274  4.087495       5.024549  0.2261855      10.04910  7.948804       10.04910  25.46102 10.94408  31.06894 11.76816  -5.607922      16.07055 
1 1 1 25 15 2  o 95.59702 3.542013  93.13995       4.733739  77.12925       9.467479  109.1507       9.467479  87.22297 5.427171  103.9711 4.552938  -16.74811      7.084026 
1 1 1 25 15 3  o 32.92517 8.267575  9.564416       5.073017  15.50986       10.14603  3.618968       10.14603  38.04721 11.97176  27.80313 11.40562  10.24408       16.53515 
1 1 1 25 15 4  o 27.36806 7.674434  1.227865       5.008393  11.43852       10.01679  -8.982796      10.01679  34.05223 11.90640  20.68390 9.686348  13.36833       15.34887 
1 1 1 25 15 5  f 76.35294 4.503927  59.48678       4.862988  60.26228       9.725976  58.71129       9.725976  76.86076 6.327010  75.84510 6.411737  1.015663       9.007854 
1 1 1 25 15 6  o 53.36462 6.966611  30.58351       5.105330  25.20353       10.21066  35.96350       10.21066  47.89111 10.90165  58.83812 8.676908  -10.94701      13.93322 
1 1 1 25 15 7  o 39.54145 8.570539  16.99623       5.299203  13.99119       10.59841  20.00126       10.59841  36.60228 12.27331  42.48061 11.96588  -5.878330      17.14108 
1 1 1 25 15 8  o 40.07351 12.42740  17.57784       10.98615  17.57784       10.98615  ?              ?         40.07351 12.42740  ?        ?         ?              ?        
1 1 1 25 15 9  o 25.21378 10.95492  -0.3554344     10.27528  -0.3554344     10.27528  ?              ?         25.21378 10.95492  ?        ?         ?              ?        
1 1 1 25 15 10 o 74.46333 5.458823  59.29291       5.444608  80.32816       10.88922  38.25766       10.88922  88.58791 6.145995  60.33877 9.023399  28.24914       10.91765 
1 1 1 25 15 11 o 60.03222 9.150214  37.93454       10.98615  37.93454       10.98615  ?              ?         60.03222 9.150214  ?        ?         ?              ?        
1 1 1 25 15 12 o 65.64043 5.817214  45.30172       5.331515  37.35292       10.66303  53.25053       10.66303  59.58562 8.947654  71.69524 7.436359  -12.10962      11.63443 
1 1 1 25 15 13 o 103.4296 4.461667  110.7501       6.446287  91.37894       12.89257  130.1213       12.89257  94.06520 6.852999  112.7941 5.715095  -18.72885      8.923334 
1 1 1 25 15 14 o 97.43564 4.180392  97.64751       5.735418  87.43685       11.47084  107.8582       11.47084  92.19595 6.220901  102.6753 5.585975  -10.47938      8.360785 
1 1 1 25 15 15 o 111.6843 4.084256  128.2310       6.446287  133.6756       12.89257  122.7864       12.89257  114.1218 5.648604  109.2468 5.900666  4.875000       8.168511 
1 1 1 25 15 16 o 42.95335 13.68119  21.81075       13.21570  21.81075       13.21570  ?              ?         42.95335 13.68119  ?        ?         ?              ?        
1 1 1 25 15 17 o 41.43196 13.18629  20.22745       12.27864  20.22745       12.27864  ?              ?         41.43196 13.18629  ?        ?         ?              ?        
1 1 1 25 15 18 o 52.52896 11.02415  31.76291       11.21234  31.76291       11.21234  ?              ?         52.52896 11.02415  ?        ?         ?              ?        
1 1 1 25 15 19 o 32.36116 12.62372  9.790600       11.79396  9.790600       11.79396  ?              ?         32.36116 12.62372  ?        ?         ?              ?        
1 1 1 25 15 20 o 89.57404 6.709613  84.49644       12.02014  84.49644       12.02014  ?              ?         89.57404 6.709613  ?        ?         ?              ?        
1 1 1 25 15 21 o 43.78043 12.80992  24.00798       11.92321  24.00798       11.92321  ?              ?         43.78043 12.80992  ?        ?         ?              ?        
1 1 1 25 15 22 o 98.77020 6.477478  103.1406       12.79564  103.1406       12.79564  ?              ?         98.77020 6.477478  ?        ?         ?              ?        
1 1 1 25 15 23 o 59.70615 6.629545  38.22535       7.916492  38.22535       7.916492  ?              ?         59.70615 6.629545  ?        ?         ?              ?        
1 1 1 25 16 0  o 16.13482 11.33123  -11.11540      13.15107  -11.11540      13.15107  -11.11540      13.15107  16.13482 11.33123  16.13482 11.33123  0.000000       0.000000 
1 1 1 25 16 1  o 91.34593 3.627409  84.59338       4.685271  86.27361       9.370542  82.91314       9.370542  92.26564 5.078023  90.42622 5.181319  1.839417       7.254818 
1 1 1 25 16 2  o 56.10954 6.312344  32.79690       5.008393  32.27990       10.01679  33.31390       10.01679  55.64883 8.999997  56.57024 8.853407  -0.9214058     12.62469 
1 1 1 25 16 3  o 124.1871 3.226202  156.6819       5.622325  178.8481       11.24465  134.5157       11.24465  133.1116 4.223767  115.2626 4.877840  17.84902       6.452405 
1 1 1 25 16 4  o 45.14202 7.882060  22.61855       5.137642  15.31599       10.27528  29.92111       10.27528  37.75925 12.06730  52.52480 10.14336  -14.76555      15.76412 
1 1 1 25 16 5  o 59.31279 5.847890  36.72283       4.846832  30.43811       9.693664  43.00756       9.693664  54.01483 8.973150  64.61074 7.501589  -10.59591      11.69578 
1 1 1 25 16 6  o 25.89396 11.37835  -1.357113      11.34159  -1.357113      11.34159  ?              ?         25.89396 11.37835  ?        ?         ?              ?        
1 1 1 25 16 7  o 68.21086 5.796158  49.53463       5.363828  64.97986       10.72766  34.08938       10.72766  79.53255 6.744192  56.88917 9.428556  22.64338       11.59232 
1 1 1 25 16 8  o 61.30622 6.323932  39.50168       5.476921  41.52119       10.95384  37.48217       10.95384  62.95329 8.699975  59.65915 9.180352  3.294140       12.64786 
1 1 1 25 16 9  o 123.6395 3.324796  155.7610       5.767730  133.5787       11.53546  177.9434       11.53546  114.6689 5.029898  132.6101 4.349390  -17.94115      6.649591 
1 1 1 25 16 10 o 60.34352 9.317198  38.45153       11.24465  38.45153       11.24465  ?              ?         60.34352 9.317198  ?        ?         ?              ?        
1 1 1 25 16 11 o 33.92452 12.69281  10.82459       11.60008  10.82459       11.60008  ?              ?         33.92452 12.69281  ?        ?         ?              ?        
1 1 1 25 16 12 o 60.75317 8.961850  39.03315       10.88922  39.03315       10.88922  ?              ?         60.75317 8.961850  ?        ?         ?              ?        
1 1 1 25 16 13 o 68.04340 8.690240  49.04994       11.82627  49.04994       11.82627  ?              ?         68.04340 8.690240  ?        ?         ?              ?        
1 1 1 25 16 14 o 73.28180 8.311549  56.83718       12.18170  56.83718       12.18170  ?              ?         73.28180 8.311549  ?        ?         ?              ?        
1 1 1 25 16 15 o 43.91220 13.43124  22.90936       12.89257  22.90936       12.89257  ?              ?         43.91220 13.43124  ?        ?         ?              ?        
1 1 1 25 16 16 o 25.64141 11.24966  -0.9693664E-01 11.05078  -0.9693664E-01 11.05078  ?              ?         25.64141 11.24966  ?        ?         ?              ?        
1 1 1 25 16 17 o 40.01117 13.03545  18.96727       11.95552  18.96727       11.95552  ?              ?         40.01117 13.03545  ?        ?         ?              ?        
1 1 1 25 16 18 o 52.88284 10.48506  31.89215       10.69534  31.89215       10.69534  ?              ?         52.88284 10.48506  ?        ?         ?              ?        
1 1 1 25 16 19 o 29.96517 12.45608  6.333194       12.31095  6.333194       12.31095  ?              ?         29.96517 12.45608  ?        ?         ?              ?        
1 1 1 25 16 20 o 62.90777 9.579466  44.20311       12.05246  44.20311       12.05246  ?              ?         62.90777 9.579466  ?        ?         ?              ?        
1 1 1 25 16 21 o 33.94986 12.68050  13.11876       11.56777  13.11876       11.56777  ?              ?         33.94986 12.68050  ?        ?         ?              ?        
1 1 1 25 16 22 o 34.53917 12.92102  14.79899       12.02014  14.79899       12.02014  ?              ?         34.53917 12.92102  ?        ?         ?              ?        
1 1 1 25 17 0  o 77.65327 9.249527  64.26899       14.02350  64.26899       14.02350  64.26899       14.02350  77.65327 9.249527  77.65327 9.249527  0.000000       0.000000 
1 1 1 25 17 1  o 67.32062 5.504806  46.96580       5.234579  49.53463       10.46916  44.39698       10.46916  69.22852 7.561305  65.41271 8.002387  3.815804       11.00961 
1 1 1 25 17 2  o 35.47245 8.409279  13.19954       4.992237  14.83131       9.984474  11.56777       9.984474  37.04326 11.90104  33.90163 11.88399  3.141628       16.81856 
1 1 1 25 17 3  o 24.71733 7.457581  0.8078053      4.620646  -0.9693664     9.241293  2.584977       9.241293  23.55043 10.31018  25.88423 10.77786  -2.333796      14.91516 
1 1 1 25 17 4  o 115.0215 3.139237  133.9503       5.105330  130.7675       10.21066  137.1330       10.21066  113.6379 4.492628  116.4050 4.385833  -2.767090      6.278474 
1 1 1 25 17 5  o 51.36499 10.84232  29.24255       10.79228  29.24255       10.79228  ?              ?         51.36499 10.84232  ?        ?         ?              ?        
1 1 1 25 17 6  o 147.7101 2.658389  220.4178       5.541545  204.0839       11.08309  236.7516       11.08309  142.1811 3.897525  153.2392 3.616272  -11.05801      5.316777 
1 1 1 25 17 7  f 77.54839 5.004386  62.12024       5.476921  57.64499       10.95384  66.59548       10.95384  74.66293 7.335529  80.43383 6.809225  -5.770897      10.00877 
1 1 1 25 17 8  o 104.4946 3.565507  111.0571       5.266891  114.6437       10.53378  107.4704       10.53378  106.2108 4.958905  102.7784 5.124512  3.432381       7.131014 
1 1 1 25 17 9  o 51.39706 11.24785  29.66261       11.24465  29.66261       11.24465  ?              ?         51.39706 11.24785  ?        ?         ?              ?        
1 1 1 25 17 10 o 42.26777 11.96108  20.32438       10.56609  20.32438       10.56609  ?              ?         42.26777 11.96108  ?        ?         ?              ?        
1 1 1 25 17 11 o 46.00648 12.52061  24.55728       11.82627  24.55728       11.82627  ?              ?         46.00648 12.52061  ?        ?         ?              ?        
1 1 1 25 17 12 o 30.15402 12.38850  5.719262       11.98783  5.719262       11.98783  ?              ?         30.15402 12.38850  ?        ?         ?              ?        
1 1 1 25 17 13 o 37.70043 12.80441  15.92992       11.53546  15.92992       11.53546  ?              ?         37.70043 12.80441  ?        ?         ?              ?        
1 1 1 25 17 14 o 43.89899 13.12662  22.87705       12.40789  22.87705       12.40789  ?              ?         43.89899 13.12662  ?        ?         ?              ?        
1 1 1 25 17 15 o 31.66920 12.65378  8.336551       12.08477  8.336551       12.08477  ?              ?         31.66920 12.65378  ?        ?         ?              ?        
1 1 1 25 17 16 o 54.65039 11.29297  34.57407       11.92321  34.57407       11.92321  ?              ?         54.65039 11.29297  ?        ?         ?              ?        
1 1 1 25 17 17 o 84.21635 6.676050  74.28577       11.24465  74.28577       11.24465  ?              ?         84.21635 6.676050  ?        ?         ?              ?        
1 1 1 25 17 18 o 52.08822 12.38521  33.05539       12.73101  33.05539       12.73101  ?              ?         52.08822 12.38521  ?        ?         ?              ?        
1 1 1 25 17 19 o 33.40493 12.36668  12.47251       10.95384  12.47251       10.95384  ?              ?         33.40493 12.36668  ?        ?         ?              ?        
1 1 1 25 17 20 o 37.58813 12.85809  17.51322       11.63240  17.51322       11.63240  ?              ?         37.58813 12.85809  ?        ?         ?              ?        
1 1 1 25 17 21 o 32.26510 12.50545  11.95552       11.53546  11.95552       11.53546  ?              ?         32.26510 12.50545  ?        ?         ?              ?        
1 1 1 25 18 0  o 42.88862 18.36691  28.20856       15.99454  28.20856       15.99454  28.20856       15.99454  42.88862 18.36691  42.88862 18.36691  0.000000       0.000000 
1 1 1 25 18 1  f 44.99626 11.91129  22.84473       10.88922  22.84473       10.88922  ?              ?         44.99626 11.91129  ?        ?         ?              ?        
1 1 1 25 18 2  o 74.28381 5.021073  56.99874       5.266891  60.48846       10.53378  53.50903       10.53378  76.63272 6.872900  71.93491 7.321745  4.697815       10.04215 
1 1 1 25 18 3  o 32.50937 12.47195  9.047421       11.40621  9.047421       11.40621  ?              ?         32.50937 12.47195  ?        ?         ?              ?        
1 1 1 25 18 4  o 74.89212 5.416241  58.92132       5.622325  45.94797       11.24465  71.89468       11.24465  66.23076 8.488995  83.55348 6.729014  -17.32272      10.83248 
1 1 1 25 18 5  o 61.17553 9.216889  39.58246       11.27696  39.58246       11.27696  ?              ?         61.17553 9.216889  ?        ?         ?              ?        
1 1 1 25 18 6  o 50.30692 11.65247  28.62862       11.50315  28.62862       11.50315  ?              ?         50.30692 11.65247  ?        ?         ?              ?        
1 1 1 25 18 7  o 73.32670 5.795886  56.41713       5.993915  61.00546       11.98783  51.82879       11.98783  76.45539 7.839755  70.19801 8.538584  6.257385       11.59177 
1 1 1 25 18 8  o 70.67503 5.997287  53.29900       5.848510  66.07848       11.69702  40.51952       11.69702  79.71605 7.336679  61.63401 9.489096  18.08204       11.99457 
1 1 1 25 18 9  o 77.44982 5.585963  63.02497       6.107008  67.24172       12.21402  58.80823       12.21402  80.17207 7.617377  74.72758 8.172362  5.444489       11.17193 
1 1 1 25 18 10 o 36.12672 13.39462  13.44188       12.86026  13.44188       12.86026  ?              ?         36.12672 13.39462  ?        ?         ?              ?        
1 1 1 25 18 11 o 22.40213 10.48934  -8.950483      11.72933  -8.950483      11.72933  ?              ?         22.40213 10.48934  ?        ?         ?              ?        
1 1 1 25 18 12 o 87.69453 4.860382  80.11813       6.026228  78.09862       12.05246  82.13764       12.05246  86.54308 6.963270  88.84598 6.782781  -2.302902      9.720764 
1 1 1 25 18 13 o 55.79732 10.83957  35.38188       11.66471  35.38188       11.66471  ?              ?         55.79732 10.83957  ?        ?         ?              ?        
1 1 1 25 18 14 o 38.60355 13.70330  17.15779       13.31263  17.15779       13.31263  ?              ?         38.60355 13.70330  ?        ?         ?              ?        
1 1 1 25 18 15 o 28.87129 12.36090  3.295846       12.73101  3.295846       12.73101  ?              ?         28.87129 12.36090  ?        ?         ?              ?        
1 1 1 25 18 16 o 89.03922 4.613195  83.43014       5.767730  94.35166       11.53546  72.50861       11.53546  95.17220 6.060310  82.90622 6.956933  12.26598       9.226391 
1 1 1 25 18 17 o 36.98714 12.14165  16.28536       10.37222  16.28536       10.37222  ?              ?         36.98714 12.14165  ?        ?         ?              ?        
1 1 1 25 18 18 o 40.72592 12.88046  20.90600       11.72933  20.90600       11.72933  ?              ?         40.72592 12.88046  ?        ?         ?              ?        
1 1 1 25 18 19 o 24.22954 11.02591  -2.714226      11.76165  -2.714226      11.76165  ?              ?         24.22954 11.02591  ?        ?         ?              ?        
1 1 1 25 18 20 o 35.29400 12.18835  15.67142       10.46916  15.67142       10.46916  ?              ?         35.29400 12.18835  ?        ?         ?              ?        
1 1 1 25 19 0  o 43.45686 17.97783  28.66093       15.44524  28.66093       15.44524  28.66093       15.44524  43.45686 17.97783  43.45686 17.97783  0.000000       0.000000 
1 1 1 25 19 1  o 64.86536 5.947219  44.52623       5.379983  36.41587       10.75997  52.63659       10.75997  58.61366 9.178720  71.11705 7.564970  -12.50339      11.89444 
1 1 1 25 19 2  o 22.45153 10.02385  -2.552665      9.208981  -2.552665      9.208981  ?              ?         22.45153 10.02385  ?        ?         ?              ?        
1 1 1 25 19 3  o 43.96821 12.30607  22.16618       11.24465  22.16618       11.24465  ?              ?         43.96821 12.30607  ?        ?         ?              ?        
1 1 1 25 19 4  o 38.60440 12.43115  16.67310       10.88922  16.67310       10.88922  ?              ?         38.60440 12.43115  ?        ?         ?              ?        
1 1 1 25 19 5  o 75.96848 5.813538  61.71633       6.058540  78.13094       12.11708  45.30172       12.11708  86.77205 6.982133  65.16492 9.297242  21.60713       11.62708 
1 1 1 25 19 6  o 85.25917 4.999536  75.64289       6.026228  73.51028       12.05246  77.77550       12.05246  84.00851 7.173354  86.50983 6.965946  -2.501320      9.999071 
1 1 1 25 19 7  o 52.43510 11.61578  31.53672       11.85858  31.53672       11.85858  ?              ?         52.43510 11.61578  ?        ?         ?              ?        
1 1 1 25 19 8  o 95.05017 4.418432  93.73774       5.896979  81.26521       11.79396  106.2103       11.79396  88.48915 6.664070  101.6112 5.803474  -13.12203      8.836864 
1 1 1 25 19 9  o 91.61328 4.515285  86.90370       5.848510  84.69032       11.69702  89.11708       11.69702  90.40528 6.469214  92.82129 6.300829  -2.416008      9.030569 
1 1 1 25 19 10 o 33.92245 12.76326  11.40621       11.76165  11.40621       11.76165  ?              ?         33.92245 12.76326  ?        ?         ?              ?        
1 1 1 25 19 11 o 119.0283 3.582216  145.1465       6.026228  139.3626       12.05246  150.9303       12.05246  116.5987 5.168351  121.4579 4.961577  -4.859253      7.164433 
1 1 1 25 19 12 o 32.37535 13.04257  8.691985       12.98951  8.691985       12.98951  ?              ?         32.37535 13.04257  ?        ?         ?              ?        
1 1 1 25 19 13 o 82.20526 7.330709  71.24844       12.05246  71.24844       12.05246  ?              ?         82.20526 7.330709  ?        ?         ?              ?        
1 1 1 25 19 14 o 81.94602 8.339676  72.18549       13.66807  72.18549       13.66807  ?              ?         81.94602 8.339676  ?        ?         ?              ?        
1 1 1 25 19 15 o 45.34891 11.92001  24.88040       10.95384  24.88040       10.95384  ?              ?         45.34891 11.92001  ?        ?         ?              ?        
1 1 1 25 19 16 f 37.56956 13.13075  17.09316       12.18170  17.09316       12.18170  ?              ?         37.56956 13.13075  ?        ?         ?              ?        
1 1 1 25 19 17 o 28.74017 12.01850  5.751574       11.56777  5.751574       11.56777  ?              ?         28.74017 12.01850  ?        ?         ?              ?        
1 1 1 25 19 18 o 39.15393 12.65478  19.77507       11.27696  19.77507       11.27696  ?              ?         39.15393 12.65478  ?        ?         ?              ?        
1 1 1 25 19 19 o 23.77537 11.00485  -4.652959      12.40789  -4.652959      12.40789  ?              ?         23.77537 11.00485  ?        ?         ?              ?        
1 1 1 25 20 0  o 15.03872 10.92144  -26.17289      16.34998  -26.17289      16.34998  -26.17289      16.34998  15.03872 10.92144  15.03872 10.92144  0.000000       0.000000 
1 1 1 25 20 1  o 34.50322 11.69860  12.92488       9.629039  12.92488       9.629039  ?              ?         34.50322 11.69860  ?        ?         ?              ?        
1 1 1 25 20 2  o 32.64099 11.45207  11.14771       9.273605  11.14771       9.273605  ?              ?         32.64099 11.45207  ?        ?         ?              ?        
1 1 1 25 20 3  o 79.67553 5.192210  66.40160       5.848510  68.30801       11.69702  64.49518       11.69702  80.87189 7.231822  78.47916 7.452311  2.392731       10.38442 
1 1 1 25 20 4  o 63.67812 9.514320  43.68612       12.11708  43.68612       12.11708  ?              ?         63.67812 9.514320  ?        ?         ?              ?        
1 1 1 25 20 5  o 22.15936 10.37521  -8.788922      11.47084  -8.788922      11.47084  ?              ?         22.15936 10.37521  ?        ?         ?              ?        
1 1 1 25 20 6  o 23.87132 10.89445  -5.202266      11.66471  -5.202266      11.66471  ?              ?         23.87132 10.89445  ?        ?         ?              ?        
1 1 1 25 20 7  o 100.9294 4.023068  104.8854       5.735418  110.6693       11.47084  99.10156       11.47084  103.7947 5.525732  98.06410 5.848642  5.730629       8.046137 
1 1 1 25 20 8  o 62.81015 8.874133  42.32900       11.14771  42.32900       11.14771  ?              ?         62.81015 8.874133  ?        ?         ?              ?        
1 1 1 25 20 9  o 45.20040 12.79210  24.49266       12.08477  24.49266       12.08477  ?              ?         45.20040 12.79210  ?        ?         ?              ?        
1 1 1 25 20 10 o 81.04469 8.611839  70.56987       13.95888  70.56987       13.95888  ?              ?         81.04469 8.611839  ?        ?         ?              ?        
1 1 1 25 20 11 o 67.41372 9.754003  49.82543       13.15107  49.82543       13.15107  ?              ?         67.41372 9.754003  ?        ?         ?              ?        
1 1 1 25 20 12 o 26.91334 12.09479  -1.841796      13.60344  -1.841796      13.60344  ?              ?         26.91334 12.09479  ?        ?         ?              ?        
1 1 1 25 20 13 o 36.11538 13.46091  14.79899       13.02182  14.79899       13.02182  ?              ?         36.11538 13.46091  ?        ?         ?              ?        
1 1 1 25 20 14 o 83.06757 7.137914  73.28410       11.85858  73.28410       11.85858  ?              ?         83.06757 7.137914  ?        ?         ?              ?        
1 1 1 25 20 15 o 27.78790 11.69912  4.782208       11.08309  4.782208       11.08309  ?              ?         27.78790 11.69912  ?        ?         ?              ?        
1 1 1 25 20 16 o 25.22236 11.29278  -0.6785564     11.76165  -0.6785564     11.76165  ?              ?         25.22236 11.29278  ?        ?         ?              ?        
1 1 1 25 20 17 o 45.98636 13.18884  28.37012       12.76332  28.37012       12.76332  ?              ?         45.98636 13.18884  ?        ?         ?              ?        
1 1 1 25 20 18 o 57.11785 10.60824  38.80697       11.66471  38.80697       11.66471  ?              ?         57.11785 10.60824  ?        ?         ?              ?        
1 1 1 25 21 0  o 101.0977 9.021242  108.2782       17.96559  108.2782       17.96559  108.2782       17.96559  101.0977 9.021242  101.0977 9.021242  0.000000       0.000000 
1 1 1 25 21 1  o 48.55029 12.72421  27.98238       12.50483  27.98238       12.50483  ?              ?         48.55029 12.72421  ?        ?         ?              ?        
1 1 1 25 21 2  o 79.96432 7.697779  67.40327       12.31095  67.40327       12.31095  ?              ?         79.96432 7.697779  ?        ?         ?              ?        
1 1 1 25 21 3  o 48.19259 12.74350  27.65925       12.47251  27.65925       12.47251  ?              ?         48.19259 12.74350  ?        ?         ?              ?        
1 1 1 25 21 4  o 133.0817 3.228716  180.6253       6.074697  175.4553       12.14939  185.7952       12.14939  131.1393 4.632245  135.0241 4.498971  -3.884781      6.457432 
1 1 1 25 21 5  f 31.48700 12.31732  8.853546       11.24465  8.853546       11.24465  ?              ?         31.48700 12.31732  ?        ?         ?              ?        
1 1 1 25 21 6  o 40.71337 13.51967  19.74276       12.86026  19.74276       12.86026  ?              ?         40.71337 13.51967  ?        ?         ?              ?        
1 1 1 25 21 7  o 33.13113 12.55359  10.98615       11.43852  10.98615       11.43852  ?              ?         33.13113 12.55359  ?        ?         ?              ?        
1 1 1 25 21 8  o 25.07808 11.33438  -3.069660      12.11708  -3.069660      12.11708  ?              ?         25.07808 11.33438  ?        ?         ?              ?        
1 1 1 25 21 9  f 72.00147 8.392029  55.64163       12.08477  55.64163       12.08477  ?              ?         72.00147 8.392029  ?        ?         ?              ?        
1 1 1 25 21 10 o 24.26769 11.09940  -4.620646      12.18170  -4.620646      12.18170  ?              ?         24.26769 11.09940  ?        ?         ?              ?        
1 1 1 25 21 11 o 52.61206 11.83357  33.18464       12.14939  33.18464       12.14939  ?              ?         52.61206 11.83357  ?        ?         ?              ?        
1 1 1 25 21 12 o 46.94295 13.36356  27.88544       13.15107  27.88544       13.15107  ?              ?         46.94295 13.36356  ?        ?         ?              ?        
1 1 1 25 21 13 o 77.26705 8.614690  65.62611       13.31263  65.62611       13.31263  ?              ?         77.26705 8.614690  ?        ?         ?              ?        
1 1 1 25 21 14 o 26.19506 11.86403  -1.680235      13.34494  -1.680235      13.34494  ?              ?         26.19506 11.86403  ?        ?         ?              ?        
1 1 1 25 21 15 o 32.02935 12.65225  11.34159       11.95552  11.34159       11.95552  ?              ?         32.02935 12.65225  ?        ?         ?              ?        
1 1 1 25 21 16 o 90.77077 6.443166  87.75998       11.69702  87.75998       11.69702  ?              ?         90.77077 6.443166  ?        ?         ?              ?        
1 1 1 25 22 0  o 41.35224 17.31551  26.72220       14.28200  26.72220       14.28200  26.72220       14.28200  41.35224 17.31551  41.35224 17.31551  0.000000       0.000000 
1 1 1 25 22 1  o 67.01344 9.330090  48.85607       12.50483  48.85607       12.50483  ?              ?         67.01344 9.330090  ?        ?         ?              ?        
1 1 1 25 22 2  o 57.56677 11.54881  38.48385       12.82795  38.48385       12.82795  ?              ?         57.56677 11.54881  ?        ?         ?              ?        
1 1 1 25 22 3  o 88.64179 7.217609  82.71927       12.79564  82.71927       12.79564  ?              ?         88.64179 7.217609  ?        ?         ?              ?        
1 1 1 25 22 4  o 46.25632 13.40554  26.20521       13.11876  26.20521       13.11876  ?              ?         46.25632 13.40554  ?        ?         ?              ?        
1 1 1 25 22 5  o 34.63063 12.64489  12.98951       11.40621  12.98951       11.40621  ?              ?         34.63063 12.64489  ?        ?         ?              ?        
1 1 1 25 22 6  o 42.77328 13.02950  22.39237       12.14939  22.39237       12.14939  ?              ?         42.77328 13.02950  ?        ?         ?              ?        
1 1 1 25 22 7  o 33.91399 12.92424  12.14939       12.18170  12.14939       12.18170  ?              ?         33.91399 12.92424  ?        ?         ?              ?        
1 1 1 25 22 8  o 82.18355 7.548890  72.12086       12.40789  72.12086       12.40789  ?              ?         82.18355 7.548890  ?        ?         ?              ?        
1 1 1 25 22 9  o 70.14751 8.821111  53.83215       12.37558  53.83215       12.37558  ?              ?         70.14751 8.821111  ?        ?         ?              ?        
1 1 1 25 22 10 o 54.18076 11.92195  35.64037       12.56945  35.64037       12.56945  ?              ?         54.18076 11.92195  ?        ?         ?              ?        
1 1 1 25 22 11 o 89.42194 6.793295  84.91650       12.14939  84.91650       12.14939  ?              ?         89.42194 6.793295  ?        ?         ?              ?        
1 1 1 25 22 12 o 51.75239 11.39023  32.44146       11.47084  32.44146       11.47084  ?              ?         51.75239 11.39023  ?        ?         ?              ?        
1 1 1 25 22 13 o 33.80037 12.28735  13.95888       10.75997  13.95888       10.75997  ?              ?         33.80037 12.28735  ?        ?         ?              ?        
1 1 1 25 22 14 o 67.76736 9.226291  52.11961       12.50483  52.11961       12.50483  ?              ?         67.76736 9.226291  ?        ?         ?              ?        
1 1 1 25 23 0  o 30.95324 17.95600  16.73773       17.83634  16.73773       17.83634  16.73773       17.83634  30.95324 17.95600  30.95324 17.95600  0.000000       0.000000 
1 1 1 25 23 1  o 53.96668 10.91951  34.02476       11.37390  34.02476       11.37390  ?              ?         53.96668 10.91951  ?        ?         ?              ?        
1 1 1 25 23 2  o 51.07996 12.27899  31.73059       12.40789  31.73059       12.40789  ?              ?         51.07996 12.27899  ?        ?         ?              ?        
1 1 1 25 23 3  o 30.40112 12.77756  6.139321       13.18338  6.139321       13.18338  ?              ?         30.40112 12.77756  ?        ?         ?              ?        
1 1 1 25 23 4  o 72.82092 9.074107  58.25892       13.21570  58.25892       13.21570  ?              ?         72.82092 9.074107  ?        ?         ?              ?        
1 1 1 25 23 5  o 60.21936 11.28270  42.68444       13.08645  42.68444       13.08645  ?              ?         60.21936 11.28270  ?        ?         ?              ?        
1 1 1 25 23 6  o 33.04234 13.05496  11.05078       12.73101  11.05078       12.73101  ?              ?         33.04234 13.05496  ?        ?         ?              ?        
1 1 1 25 23 7  o 21.55144 10.33127  -12.89257      12.73101  -12.89257      12.73101  ?              ?         21.55144 10.33127  ?        ?         ?              ?        
1 1 1 25 23 8  o 61.37143 12.09269  45.85103       14.31431  45.85103       14.31431  ?              ?         61.37143 12.09269  ?        ?         ?              ?        
1 1 1 25 23 9  o 120.4598 5.793996  151.8028       13.95888  151.8028       13.95888  ?              ?         120.4598 5.793996  ?        ?         ?              ?        
1 1 1 25 23 10 o 26.07744 11.87568  -1.809484      13.70038  -1.809484      13.70038  ?              ?         26.07744 11.87568  ?        ?         ?              ?        
1 1 1 25 23 11 o 46.06493 13.83631  29.21024       13.76500  29.21024       13.76500  ?              ?         46.06493 13.83631  ?        ?         ?              ?        
1 1 1 25 23 12 o 34.66381 12.18427  14.73437       10.50147  14.73437       10.50147  ?              ?         34.66381 12.18427  ?        ?         ?              ?        
1 1 1 25 24 0  f 39.23066 19.72917  28.72556       18.87033  28.72556       18.87033  28.72556       18.87033  39.23066 19.72917  39.23066 19.72917  0.000000       0.000000 
1 1 1 25 24 1  o 110.9615 4.152333  128.8773       6.510911  123.2711       13.02182  134.4834       13.02182  108.4353 6.004420  113.4877 5.737109  -5.052361      8.304666 
1 1 1 25 24 2  o 47.05700 13.41805  28.56400       13.24801  28.56400       13.24801  ?              ?         47.05700 13.41805  ?        ?         ?              ?        
1 1 1 25 24 3  o 56.98309 12.44987  40.16408       13.79731  40.16408       13.79731  ?              ?         56.98309 12.44987  ?        ?         ?              ?        
1 1 1 25 24 4  f 21.21414 10.38365  -21.68149      14.79899  -21.68149      14.79899  ?              ?         21.21414 10.38365  ?        ?         ?              ?        
1 1 1 25 24 5  o 28.60387 12.63992  2.423416       14.21737  2.423416       14.21737  ?              ?         28.60387 12.63992  ?        ?         ?              ?        
1 1 1 25 24 6  o 32.48606 13.13673  11.01847       13.24801  11.01847       13.24801  ?              ?         32.48606 13.13673  ?        ?         ?              ?        
1 1 1 25 24 7  o 59.98518 12.19394  45.49560       14.12044  45.49560       14.12044  ?              ?         59.98518 12.19394  ?        ?         ?              ?        
1 1 1 25 24 8  o 33.65976 13.90337  12.37558       15.18674  12.37558       15.18674  ?              ?         33.65976 13.90337  ?        ?         ?              ?        
1 1 1 25 24 9  o 54.46088 12.78353  38.09610       13.70038  38.09610       13.70038  ?              ?         54.46088 12.78353  ?        ?         ?              ?        
1 1 1 25 25 1  o 29.09518 12.94736  3.166597       15.25136  3.166597       15.25136  ?              ?         29.09518 12.94736  ?        ?         ?              ?        
1 1 1 25 25 2  o 78.34233 8.496449  68.50189       13.31263  68.50189       13.31263  ?              ?         78.34233 8.496449  ?        ?         ?              ?        
1 1 1 25 25 3  o 30.18676 13.21623  5.363828       15.18674  5.363828       15.18674  ?              ?         30.18676 13.21623  ?        ?         ?              ?        
1 1 1 25 25 4  o 36.99009 14.45481  17.28703       15.47755  17.28703       15.47755  ?              ?         36.99009 14.45481  ?        ?         ?              ?        
1 1 1 26 0  0  o 47.54799 18.57468  31.43978       16.80235  31.43978       16.80235  31.43978       16.80235  47.54799 18.57468  47.54799 18.57468  0.000000       0.000000 
1 1 1 26 0  1  o 102.1230 5.137563  105.4025       10.43684  105.4025       10.43684  105.4025       10.43684  102.1230 5.137563  102.1230 5.137563  0.000000       0.000000 
1 1 1 26 0  2  o 183.2596 3.865224  336.8871       14.15275  336.8871       14.15275  336.8871       14.15275  183.2596 3.865224  183.2596 3.865224  0.000000       0.000000 
1 1 1 26 0  3  o 160.1181 4.335695  257.5284       13.86194  257.5284       13.86194  257.5284       13.86194  160.1181 4.335695  160.1181 4.335695  0.000000       0.000000 
1 1 1 26 0  4  o 117.8247 5.329963  140.1704       12.50483  140.1704       12.50483  140.1704       12.50483  117.8247 5.329963  117.8247 5.329963  0.000000       0.000000 
1 1 1 26 0  5  o 90.72137 6.862911  84.20564       12.31095  84.20564       12.31095  84.20564       12.31095  90.72137 6.862911  90.72137 6.862911  0.000000       0.000000 
1 1 1 26 0  6  o 87.18696 7.403615  78.19555       12.73101  78.19555       12.73101  78.19555       12.73101  87.18696 7.403615  87.18696 7.403615  0.000000       0.000000 
1 1 1 26 0  7  o 25.71154 14.92746  8.788922       12.34327  8.788922       12.34327  8.788922       12.34327  25.71154 14.92746  25.71154 14.92746  0.000000       0.000000 
1 1 1 26 0  8  f 52.80486 13.98735  33.66933       12.73101  33.66933       12.73101  33.66933       12.73101  52.80486 13.98735  52.80486 13.98735  0.000000       0.000000 
1 1 1 26 0  9  o 116.7178 5.957304  138.0055       13.82963  138.0055       13.82963  138.0055       13.82963  116.7178 5.957304  116.7178 5.957304  0.000000       0.000000 
1 1 1 26 0  10 o 61.11899 12.48715  42.36131       13.50651  42.36131       13.50651  42.36131       13.50651  61.11899 12.48715  61.11899 12.48715  0.000000       0.000000 
1 1 1 26 0  11 o 77.09756 8.366477  62.16870       12.63408  62.16870       12.63408  62.16870       12.63408  77.09756 8.366477  77.09756 8.366477  0.000000       0.000000 
1 1 1 26 0  12 o 74.89510 9.271687  59.48679       13.53882  59.48679       13.53882  59.48679       13.53882  74.89510 9.271687  74.89510 9.271687  0.000000       0.000000 
1 1 1 26 0  13 f 104.0227 7.694266  111.1863       15.83298  111.1863       15.83298  111.1863       15.83298  104.0227 7.694266  104.0227 7.694266  0.000000       0.000000 
1 1 1 26 0  14 o 56.88744 16.84043  41.23038       16.64079  41.23038       16.64079  41.23038       16.64079  56.88744 16.84043  56.88744 16.84043  0.000000       0.000000 
1 1 1 26 0  15 o 19.25795 13.26329  -8.271927      15.92992  -8.271927      15.92992  -8.271927      15.92992  19.25795 13.26329  19.25795 13.26329  0.000000       0.000000 
1 1 1 26 0  16 o 46.35217 19.96120  32.92615       18.87033  32.92615       18.87033  32.92615       18.87033  46.35217 19.96120  46.35217 19.96120  0.000000       0.000000 
1 1 1 26 0  17 o 41.78088 20.32604  28.40244       19.77507  28.40244       19.77507  28.40244       19.77507  41.78088 20.32604  41.78088 20.32604  0.000000       0.000000 
1 1 1 26 0  18 o 28.32264 17.03412  10.72766       17.02854  10.72766       17.02854  10.72766       17.02854  28.32264 17.03412  28.32264 17.03412  0.000000       0.000000 
1 1 1 26 0  19 o 28.40277 17.62802  9.241293       19.48426  9.241293       19.48426  9.241293       19.48426  28.40277 17.62802  28.40277 17.62802  0.000000       0.000000 
1 1 1 26 0  20 f 51.10965 20.11329  39.35628       19.64583  39.35628       19.64583  39.35628       19.64583  51.10965 20.11329  51.10965 20.11329  0.000000       0.000000 
1 1 1 26 0  21 o 124.3093 9.936656  163.4675       24.39572  163.4675       24.39572  163.4675       24.39572  124.3093 9.936656  124.3093 9.936656  0.000000       0.000000 
1 1 1 26 0  22 o 35.46614 21.78761  20.16282       29.17793  20.16282       29.17793  20.16282       29.17793  35.46614 21.78761  35.46614 21.78761  0.000000       0.000000 
1 1 1 26 0  23 o 87.96013 10.24607  84.14100       17.61016  84.14100       17.61016  84.14100       17.61016  87.96013 10.24607  87.96013 10.24607  0.000000       0.000000 
1 1 1 26 0  24 o 41.42268 19.34016  29.14562       17.73941  29.14562       17.73941  29.14562       17.73941  41.42268 19.34016  41.42268 19.34016  0.000000       0.000000 
1 1 1 26 0  25 o 31.87182 18.38993  18.06253       18.54721  18.06253       18.54721  18.06253       18.54721  31.87182 18.38993  31.87182 18.38993  0.000000       0.000000 
1 1 1 26 0  26 o 57.71027 19.60266  49.85775       20.22745  49.85775       20.22745  49.85775       20.22745  57.71027 19.60266  57.71027 19.60266  0.000000       0.000000 
1 1 1 26 1  0  o 62.43187 10.34183  41.97356       11.98783  41.97356       11.98783  41.97356       11.98783  62.43187 10.34183  62.43187 10.34183  0.000000       0.000000 
1 1 1 26 1  1  o 69.60245 4.331675  48.98532       4.249056  53.63828       8.498112  44.33236       8.498112  72.94497 5.825016  66.25993 6.412709  6.685043       8.663350 
1 1 1 26 1  2  o 135.1557 2.367643  183.2103       4.523710  177.2971       9.047421  189.1234       9.047421  132.9681 3.402101  137.3432 3.293728  -4.375046      4.735286 
1 1 1 26 1  3  o 63.20523 4.555051  40.35796       4.071339  40.84264       8.142678  39.87327       8.142678  63.58865 6.402619  62.82181 6.480773  0.7668381      9.110102 
1 1 1 26 1  4  o 104.7835 3.054677  110.3624       4.523710  114.9022       9.047421  105.8225       9.047421  106.9498 4.229751  102.6172 4.408336  4.332611       6.109355 
1 1 1 26 1  5  f 99.01195 3.176044  98.61687       4.442930  93.64079       8.885859  103.5930       8.885859  96.49908 4.604116  101.5248 4.376200  -5.025749      6.352087 
1 1 1 26 1  6  o 96.20311 3.231973  93.33383       4.378305  83.43014       8.756610  103.2375       8.756610  91.05583 4.808374  101.3504 4.319968  -10.29456      6.463945 
1 1 1 26 1  7  o 70.23847 3.937955  50.03546       3.877466  42.49056       7.754931  57.58036       7.754931  64.86755 5.977512  75.60939 5.128286  -10.74184      7.875910 
1 1 1 26 1  8  o 180.2570 1.886089  326.0141       4.798364  302.1838       9.596727  349.8444       9.596727  173.6469 2.763287  186.8671 2.567795  -13.22015      3.772178 
1 1 1 26 1  9  o 95.71625 3.248885  92.46140       4.378305  102.4297       8.756610  82.49309       8.756610  100.9235 4.338243  90.50903 4.837424  10.41444       6.497770 
1 1 1 26 1  10 o 106.3387 3.088878  113.8844       4.636803  121.7524       9.273605  106.0164       9.273605  110.0382 4.213810  102.6392 4.517574  7.399017       6.177757 
1 1 1 26 1  11 o 92.52748 3.662256  87.04910       4.733739  102.5267       9.467479  71.57156       9.467479  100.8912 4.691923  84.16372 5.624442  16.72752       7.324513 
1 1 1 26 1  12 o 37.27435 7.748994  14.23353       4.701427  6.462442       9.402855  22.00462       9.402855  29.43324 11.31470  45.11547 10.59081  -15.68223      15.49799 
1 1 1 26 1  13 o 27.86922 7.872221  4.168275       4.766051  7.302560       9.532103  1.033991       9.532103  30.25476 11.46095  25.48369 10.79510  4.771069       15.74444 
1 1 1 26 1  14 o 64.81361 5.620367  43.58918       5.056861  52.92741       10.11372  34.25095       10.11372  72.01752 7.021710  57.60969 8.777796  14.40783       11.24073 
1 1 1 26 1  15 o 74.16226 5.108554  56.91796       5.266891  45.17247       10.53378  68.66346       10.53378  66.24348 7.950805  82.08104 6.416696  -15.83755      10.21711 
1 1 1 26 1  16 o 123.8617 3.348612  155.1956       5.864666  151.9320       11.72933  158.4591       11.72933  122.5443 4.785751  125.1791 4.685019  -2.634804      6.697224 
1 1 1 26 1  17 o 94.27406 4.475863  91.44357       5.896979  75.64290       11.79396  107.2442       11.79396  85.89388 6.865424  102.6542 5.744506  -16.76035      8.951726 
1 1 1 26 1  18 o 28.70639 12.19278  2.294167       12.21402  2.294167       12.21402  ?              ?         28.70639 12.19278  ?        ?         ?              ?        
1 1 1 26 1  19 o 45.19473 13.12965  23.32942       12.56945  23.32942       12.56945  ?              ?         45.19473 13.12965  ?        ?         ?              ?        
1 1 1 26 1  20 o 123.9470 4.216822  157.5867       7.383341  149.2178       14.76668  165.9555       14.76668  120.5710 6.123644  127.3230 5.798906  -6.751961      8.433643 
1 1 1 26 1  21 f 54.26368 14.53237  35.70500       16.09148  35.70500       16.09148  ?              ?         54.26368 14.53237  ?        ?         ?              ?        
1 1 1 26 1  22 o 109.0230 9.676800  128.4734       21.09988  128.4734       21.09988  ?              ?         109.0230 9.676800  ?        ?         ?              ?        
1 1 1 26 1  23 o 36.89861 13.04459  15.18674       12.05246  15.18674       12.05246  ?              ?         36.89861 13.04459  ?        ?         ?              ?        
1 1 1 26 1  24 o 39.85318 13.15818  18.83802       12.18170  18.83802       12.18170  ?              ?         39.85318 13.15818  ?        ?         ?              ?        
1 1 1 26 1  25 o 22.22161 10.62515  -13.05413      13.24801  -13.05413      13.24801  ?              ?         22.22161 10.62515  ?        ?         ?              ?        
1 1 1 26 1  26 o 43.40241 14.42361  24.88040       14.63743  24.88040       14.63743  ?              ?         43.40241 14.42361  ?        ?         ?              ?        
1 1 1 26 1  27 o 47.72402 14.33015  31.43978       14.76668  31.43978       14.76668  ?              ?         47.72402 14.33015  ?        ?         ?              ?        
1 1 1 26 2  0  f 98.45142 5.467170  98.16450       10.69534  98.16450       10.69534  98.16450       10.69534  98.45142 5.467170  98.45142 5.467170  0.000000       0.000000 
1 1 1 26 2  1  o 303.6698 1.789930  924.5978       7.674151  986.0072       15.34830  863.1885       15.34830  313.7810 2.445703  293.5586 2.614180  20.22241       3.579860 
1 1 1 26 2  2  f 158.9969 2.066300  253.6670       4.636803  272.2304       9.273605  235.1037       9.273605  164.8345 2.813004  153.1593 3.027439  11.67529       4.132599 
1 1 1 26 2  3  o 126.5125 2.609859  160.6079       4.669115  162.8212       9.338230  158.3945       9.338230  127.3873 3.665290  125.6378 3.716330  1.749535       5.219719 
1 1 1 26 2  4  o 231.0047 1.766876  534.7671       5.767730  559.0336       11.53546  510.5007       11.53546  236.2570 2.441294  225.7523 2.554893  10.50476       3.533751 
1 1 1 26 2  5  o 51.58445 5.880826  27.57847       4.168275  30.85816       8.336551  24.29879       8.336551  55.13148 7.560610  48.03743 9.009641  7.094048       11.76165 
1 1 1 26 2  6  o 165.8518 1.992895  275.8655       4.669115  290.8745       9.338230  260.8565       9.338230  170.3766 2.740467  161.3269 2.894194  9.049667       3.985790 
1 1 1 26 2  7  o 84.91251 3.311058  72.55708       3.974402  74.96433       7.948804  70.14982       7.948804  86.32999 4.603733  83.49501 4.760048  2.834984       6.622116 
1 1 1 26 2  8  o 94.96456 3.117401  90.71654       4.184432  94.12548       8.368864  87.30761       8.368864  96.75941 4.324574  93.16972 4.491193  3.589691       6.234801 
1 1 1 26 2  9  o 91.33650 3.577574  84.07639       4.620646  82.68695       9.241293  85.46581       9.241293  90.57589 5.101409  92.09711 5.017146  -1.521217      7.155147 
1 1 1 26 2  10 o 147.5485 2.425702  218.6406       5.056861  229.5137       10.11372  207.7675       10.11372  151.2331 3.343753  143.8640 3.515030  7.369141       4.851404 
1 1 1 26 2  11 o 137.0287 2.660079  188.6872       5.153798  193.1947       10.30760  184.1796       10.30760  138.6735 3.716498  135.3840 3.806800  3.289505       5.320158 
1 1 1 26 2  12 o 164.0029 2.279733  270.1786       5.283047  282.9257       10.56609  257.4314       10.56609  167.8891 3.146748  160.1166 3.299500  7.772522       4.559465 
1 1 1 26 2  13 o 118.0874 3.077692  140.5097       5.137642  135.8729       10.27528  145.1465       10.27528  116.1242 4.424266  120.0507 4.279559  -3.926582      6.155384 
1 1 1 26 2  14 o 184.0707 2.342366  340.6353       6.090852  322.3143       12.18170  358.9564       12.18170  179.0941 3.400924  189.0473 3.221867  -9.953262      4.684731 
1 1 1 26 2  15 o 125.6736 3.251411  159.9939       5.751574  142.3030       11.50315  177.6849       11.50315  118.6352 4.848117  132.7121 4.333873  -14.07690      6.502822 
1 1 1 26 2  16 o 28.43723 11.92472  2.714226       11.43852  2.714226       11.43852  ?              ?         28.43723 11.92472  ?        ?         ?              ?        
1 1 1 26 2  17 o 36.06459 13.26369  12.34327       12.56945  12.34327       12.56945  ?              ?         36.06459 13.26369  ?        ?         ?              ?        
1 1 1 26 2  18 o 35.30029 13.31802  11.50315       12.82795  11.50315       12.82795  ?              ?         35.30029 13.31802  ?        ?         ?              ?        
1 1 1 26 2  19 o 118.7017 4.316191  145.1626       7.173312  122.1402       14.34662  168.1851       14.34662  109.0041 6.580772  128.3993 5.586721  -19.39520      8.632381 
1 1 1 26 2  20 o 37.29411 14.20250  13.34494       14.70206  13.34494       14.70206  ?              ?         37.29411 14.20250  ?        ?         ?              ?        
1 1 1 26 2  21 o 36.78097 15.13863  10.46916       17.93328  10.46916       17.93328  ?              ?         36.78097 15.13863  ?        ?         ?              ?        
1 1 1 26 2  22 o 20.50673 10.10136  -25.88208      14.44356  -25.88208      14.44356  ?              ?         20.50673 10.10136  ?        ?         ?              ?        
1 1 1 26 2  23 o 19.63538 9.537003  -17.41628      11.82627  -17.41628      11.82627  ?              ?         19.63538 9.537003  ?        ?         ?              ?        
1 1 1 26 2  24 o 33.11181 12.46099  11.11540       11.21234  11.11540       11.21234  ?              ?         33.11181 12.46099  ?        ?         ?              ?        
1 1 1 26 2  25 o 25.88076 11.76096  -3.069660      13.28032  -3.069660      13.28032  ?              ?         25.88076 11.76096  ?        ?         ?              ?        
1 1 1 26 2  26 o 23.00608 10.94887  -11.34159      13.73269  -11.34159      13.73269  ?              ?         23.00608 10.94887  ?        ?         ?              ?        
1 1 1 26 2  27 o 28.37693 12.59815  2.649601       14.34662  2.649601       14.34662  ?              ?         28.37693 12.59815  ?        ?         ?              ?        
1 1 1 26 3  0  o 66.50822 7.886869  46.40034       10.24297  46.40034       10.24297  46.40034       10.24297  66.50822 7.886869  66.50822 7.886869  0.000000       0.000000 
1 1 1 26 3  1  o 64.56947 3.981001  42.02203       3.635124  41.61813       7.270248  42.42594       7.270248  64.25671 5.657190  64.88224 5.602649  -0.6255264     7.962002 
1 1 1 26 3  2  o 183.4231 1.868744  337.0649       4.846832  343.5758       9.693664  330.5540       9.693664  185.1980 2.617109  181.6483 2.668251  3.549683       3.737489 
1 1 1 26 3  3  f 110.6615 2.595783  123.0288       4.055182  131.4461       8.110365  114.6114       8.110365  114.4647 3.542736  106.8583 3.794914  7.606377       5.191566 
1 1 1 26 3  4  o 68.16202 4.417856  48.40370       4.055182  31.66597       8.110365  65.14143       8.110365  55.88412 7.256414  80.43992 5.041257  -24.55580      8.835712 
1 1 1 26 3  5  o 25.20987 7.083120  1.664079       4.103651  8.142678       8.207302  -4.814519      8.207302  30.14565 10.75364  20.27410 9.221801  9.871550       14.16624 
1 1 1 26 3  6  o 59.80799 5.105242  36.56127       4.265213  43.03987       8.530425  30.08267       8.530425  65.22415 6.539314  54.39182 7.841642  10.83233       10.21048 
1 1 1 26 3  7  o 175.8201 2.001328  309.8257       4.976081  312.7176       9.952163  306.9337       9.952163  176.6425 2.817035  174.9977 2.843513  1.644821       4.002656 
1 1 1 26 3  8  o 103.6134 3.251121  108.2298       4.749896  117.7457       9.499791  98.71381       9.499791  108.2054 4.389702  99.02133 4.796841  9.184090       6.502243 
1 1 1 26 3  9  o 194.2181 2.123938  378.3114       5.832355  368.8439       11.66471  387.7789       11.66471  191.7808 3.041157  196.6554 2.965774  -4.874649      4.247876 
1 1 1 26 3  10 o 119.9529 2.885723  144.6456       4.895300  144.2740       9.790600  145.0172       9.790600  119.7980 4.086294  120.1078 4.075755  -0.3097763     5.771445 
1 1 1 26 3  11 o 120.1525 2.861999  145.1949       4.862988  143.8540       9.725976  146.5359       9.725976  119.5945 4.066232  120.7105 4.028637  -1.116043      5.723998 
1 1 1 26 3  12 o 103.1203 3.214109  107.2119       4.685271  103.6253       9.370542  110.7986       9.370542  101.3813 4.621436  104.8594 4.468146  -3.478127      6.428219 
1 1 1 26 3  13 o 51.17113 7.293731  28.07932       5.169954  34.83257       10.33991  21.32606       10.33991  58.12354 8.894768  44.21871 11.56188  13.90483       14.58746 
1 1 1 26 3  14 o 51.97115 7.468113  29.27487       5.299203  32.11834       10.59841  26.43139       10.59841  54.71230 10.06218  49.23000 11.03827  5.482300       14.93623 
1 1 1 26 3  15 o 80.86577 4.892020  66.93475       5.590013  63.88124       11.18003  69.98826       11.18003  78.97776 7.077958  82.75378 6.754994  -3.776024      9.784039 
1 1 1 26 3  16 o 49.28028 8.003071  26.88376       5.476921  30.63198       10.95384  23.13554       10.95384  52.95907 10.71629  45.60150 11.88940  7.357574       16.00614 
1 1 1 26 3  17 o 26.53402 11.71014  -1.841796      12.14939  -1.841796      12.14939  ?              ?         26.53402 11.71014  ?        ?         ?              ?        
1 1 1 26 3  18 o 42.49338 13.62217  20.29207       13.08645  20.29207       13.08645  ?              ?         42.49338 13.62217  ?        ?         ?              ?        
1 1 1 26 3  19 o 65.73666 10.51896  46.36803       13.82963  46.36803       13.82963  ?              ?         65.73666 10.51896  ?        ?         ?              ?        
1 1 1 26 3  20 o 105.4628 4.831563  114.9669       7.205624  113.4482       14.41125  116.4855       14.41125  104.7428 6.879350  106.1828 6.786055  -1.440018      9.663125 
1 1 1 26 3  21 o 128.0858 4.836051  171.0285       8.708141  191.6761       17.41628  150.3810       17.41628  136.1458 6.396187  120.0258 7.255227  16.12006       9.672101 
1 1 1 26 3  22 o 39.93189 13.48568  18.35334       12.79564  18.35334       12.79564  ?              ?         39.93189 13.48568  ?        ?         ?              ?        
1 1 1 26 3  23 o 77.75387 7.978953  64.20437       12.40789  64.20437       12.40789  ?              ?         77.75387 7.978953  ?        ?         ?              ?        
1 1 1 26 3  24 o 40.17236 13.41738  19.25808       12.66639  19.25808       12.66639  ?              ?         40.17236 13.41738  ?        ?         ?              ?        
1 1 1 26 3  25 f 44.21669 13.63367  24.71884       13.24801  24.71884       13.24801  ?              ?         44.21669 13.63367  ?        ?         ?              ?        
1 1 1 26 3  26 o 58.52160 12.23975  42.00588       13.86194  42.00588       13.86194  ?              ?         58.52160 12.23975  ?        ?         ?              ?        
1 1 1 26 3  27 o 40.08448 14.45437  22.32774       14.86362  22.32774       14.86362  ?              ?         40.08448 14.45437  ?        ?         ?              ?        
1 1 1 26 4  0  o 44.84502 12.58384  24.62191       9.758288  24.62191       9.758288  24.62191       9.758288  44.84502 12.58384  44.84502 12.58384  0.000000       0.000000 
1 1 1 26 4  1  o 114.1726 2.781824  132.1246       4.426773  106.4687       8.853546  157.7805       8.853546  102.9370 4.300468  125.4081 3.529893  -22.47115      5.563647 
1 1 1 26 4  2  o 180.5529 1.841290  326.5795       4.701427  323.8007       9.402855  329.3584       9.402855  179.7833 2.615052  181.3224 2.592855  -1.539078      3.682580 
1 1 1 26 4  3  o 38.89960 6.303105  15.65527       3.909778  3.425095       7.819556  27.88544       7.819556  25.37996 10.16291  52.41925 7.458669  -27.03928      12.60621 
1 1 1 26 4  4  o 26.61818 7.352228  4.345993       4.055182  6.720941       8.110365  1.971045       8.110365  28.67628 10.63618  24.56008 10.15346  4.116201       14.70446 
1 1 1 26 4  5  o 27.71844 6.560483  -1.195553      4.345993  17.06085       8.691985  -19.45195      8.691985  39.98184 10.66849  15.45503 7.638269  24.52681       13.12097 
1 1 1 26 4  6  o 49.14223 6.212916  25.09044       4.216744  27.07763       8.433488  23.10323       8.433488  51.56043 8.178256  46.72402 9.355076  4.836407       12.42583 
1 1 1 26 4  7  o 31.69892 6.846001  6.785564       4.313681  20.13051       8.627361  -6.559380      8.627361  43.39886 10.11682  19.99898 9.226100  23.39989       13.69200 
1 1 1 26 4  8  o 53.05768 5.727386  28.70940       4.297524  28.79018       8.595049  28.62862       8.595049  53.13380 8.088118  52.98155 8.111361  0.1522522      11.45477 
1 1 1 26 4  9  o 42.13786 7.023390  19.04805       4.135963  15.96223       8.271927  22.13387       8.271927  38.64202 10.45137  45.63371 9.385145  -6.991692      14.04678 
1 1 1 26 4  10 o 36.24873 7.603918  13.34494       4.475242  20.29207       8.950483  6.397818       8.950483  43.44047 10.42024  29.05699 11.07687  14.38348       15.20784 
1 1 1 26 4  11 o 177.0705 2.155830  314.7048       5.396140  303.9286       10.79228  325.4809       10.79228  174.0276 3.100739  180.1133 2.995969  -6.085770      4.311660 
1 1 1 26 4  12 f 43.66982 6.718541  19.37117       5.056861  -1.712547      10.11372  40.45489       10.11372  24.51720 10.75925  62.82243 8.049452  -38.30523      13.43708 
1 1 1 26 4  13 o 92.74803 4.087895  88.84244       5.202266  64.46287       10.40453  113.2220       10.40453  79.60513 6.535090  105.8909 4.912854  -26.28580      8.175790 
1 1 1 26 4  14 o 125.9210 3.135525  160.4463       5.557701  142.7554       11.11540  178.1372       11.11540  118.8964 4.674406  132.9456 4.180431  -14.04922      6.271051 
1 1 1 26 4  15 o 156.5279 2.960032  247.3662       6.543223  262.3752       13.08645  232.3571       13.08645  161.3222 4.055996  151.7335 4.312313  9.588730       5.920063 
1 1 1 26 4  16 o 147.0506 2.820262  218.0590       5.864666  220.8863       11.72933  215.2317       11.72933  148.0119 3.962294  146.0892 4.014441  1.922684       5.640524 
1 1 1 26 4  17 o 68.70917 7.038541  52.55582       6.203945  31.24591       12.40789  73.86572       12.40789  52.79343 12.01745  84.62491 7.331110  -31.83148      14.07708 
1 1 1 26 4  18 o 36.79197 13.18141  13.73269       12.34327  13.73269       12.34327  ?              ?         36.79197 13.18141  ?        ?         ?              ?        
1 1 1 26 4  19 o 26.58833 12.15772  -6.914814      14.60512  -6.914814      14.60512  ?              ?         26.58833 12.15772  ?        ?         ?              ?        
1 1 1 26 4  20 o 80.54781 9.306812  69.05120       14.99287  69.05120       14.99287  ?              ?         80.54781 9.306812  ?        ?         ?              ?        
1 1 1 26 4  21 o 73.86336 11.08959  60.22996       16.38229  60.22996       16.38229  ?              ?         73.86336 11.08959  ?        ?         ?              ?        
1 1 1 26 4  22 o 42.93261 14.50301  21.93999       14.79899  21.93999       14.79899  ?              ?         42.93261 14.50301  ?        ?         ?              ?        
1 1 1 26 4  23 f 50.60871 11.95551  30.17961       11.92321  30.17961       11.92321  ?              ?         50.60871 11.95551  ?        ?         ?              ?        
1 1 1 26 4  24 o 66.38010 9.102705  47.91902       12.08477  47.91902       12.08477  ?              ?         66.38010 9.102705  ?        ?         ?              ?        
1 1 1 26 4  25 o 68.68768 10.13760  52.99203       13.92656  52.99203       13.92656  ?              ?         68.68768 10.13760  ?        ?         ?              ?        
1 1 1 26 4  26 o 29.81894 13.02978  3.877466       14.70206  3.877466       14.70206  ?              ?         29.81894 13.02978  ?        ?         ?              ?        
1 1 1 26 4  27 o 33.93646 13.85371  13.11876       14.89593  13.11876       14.89593  ?              ?         33.93646 13.85371  ?        ?         ?              ?        
1 1 1 26 5  0  o 48.69788 14.54007  29.75955       12.31095  29.75955       12.31095  29.75955       12.31095  48.69788 14.54007  48.69788 14.54007  0.000000       0.000000 
1 1 1 26 5  1  o 189.2253 1.901904  358.7787       5.089174  364.0617       10.17835  353.4956       10.17835  190.6213 2.669782  187.8294 2.709467  2.791931       3.803807 
1 1 1 26 5  2  o 47.87215 5.274775  23.26479       3.570500  22.78011       7.140999  23.74948       7.140999  47.36592 7.538119  48.37838 7.380363  -1.012455      10.54955 
1 1 1 26 5  3  o 118.0395 2.804838  140.1865       4.669115  152.2228       9.338230  128.1503       9.338230  123.1379 3.791776  112.9411 4.134115  10.19685       5.609677 
1 1 1 26 5  4  o 131.0037 2.418098  172.2887       4.475242  181.3685       8.950483  163.2090       8.950483  134.4691 3.328081  127.5382 3.508941  6.930901       4.836196 
1 1 1 26 5  5  o 94.70031 3.323843  90.34495       4.442930  96.77508       8.885859  83.91483       8.885859  98.09530 4.529197  91.30532 4.866014  6.789978       6.647685 
1 1 1 26 5  6  o 49.42979 5.674032  25.25199       3.877466  26.88376       7.754931  23.62023       7.754931  51.43253 7.538936  47.42704 8.481922  4.005489       11.34806 
1 1 1 26 5  7  o 80.51536 3.701071  65.65842       4.184432  74.57659       8.368864  56.74025       8.368864  86.05354 4.862591  74.97718 5.580941  11.07635       7.402141 
1 1 1 26 5  8  o 82.08318 3.869553  68.16261       4.475242  61.45783       8.950483  74.86740       8.950483  77.99903 5.737561  86.16731 5.193666  -8.168282      7.739107 
1 1 1 26 5  9  o 185.8304 2.035298  346.2900       5.347671  337.9535       10.69534  354.6265       10.69534  183.5873 2.912876  188.0734 2.843395  -4.486115      4.070596 
1 1 1 26 5  10 o 115.9588 2.679884  135.1458       4.394461  136.9392       8.788922  133.3525       8.788922  116.7320 3.764572  115.1855 3.815116  1.546516       5.359768 
1 1 1 26 5  11 o 107.8296 3.166713  117.6488       4.798364  102.4943       9.596727  132.8032       9.596727  100.8026 4.760160  114.8566 4.177698  -14.05406      6.333426 
1 1 1 26 5  12 o 35.82039 8.476598  12.42405       5.266891  18.22409       10.53378  6.624004       10.53378  41.08196 12.04685  30.55882 11.92829  10.52314       16.95320 
1 1 1 26 5  13 o 35.96672 8.719654  12.82795       5.396140  15.67142       10.79228  9.984474       10.79228  38.52378 12.37275  33.40966 12.29002  5.114120       17.43931 
1 1 1 26 5  14 o 63.09644 6.611260  42.21591       5.686950  49.37306       11.37390  35.05875       11.37390  69.17605 8.220981  57.01683 10.35618  12.15922       13.22252 
1 1 1 26 5  15 o 95.84184 3.862801  93.81852       5.186110  108.4398       10.37222  79.19724       10.37222  103.4697 5.012204  88.21404 5.879008  15.25562       7.725602 
1 1 1 26 5  16 o 129.0393 3.603962  168.8475       6.575536  172.6765       13.15107  165.0185       13.15107  130.5230 5.037838  127.5557 5.155032  2.967316       7.207923 
1 1 1 26 5  17 o 129.3734 3.691223  170.2046       6.753253  171.9333       13.50651  168.4759       13.50651  130.0415 5.193151  128.7053 5.247065  1.336197       7.382446 
1 1 1 26 5  18 o 61.98908 10.11238  40.90726       12.53714  40.90726       12.53714  ?              ?         61.98908 10.11238  ?        ?         ?              ?        
1 1 1 26 5  19 f 26.04122 11.76084  -4.232900      13.02182  -4.232900      13.02182  ?              ?         26.04122 11.76084  ?        ?         ?              ?        
1 1 1 26 5  20 o 54.09241 13.69038  34.70332       14.83131  34.70332       14.83131  ?              ?         54.09241 13.69038  ?        ?         ?              ?        
1 1 1 26 5  21 o 117.1393 7.392628  143.6278       17.31935  143.6278       17.31935  ?              ?         117.1393 7.392628  ?        ?         ?              ?        
1 1 1 26 5  22 f 43.82929 14.69176  23.23248       15.18674  23.23248       15.18674  ?              ?         43.82929 14.69176  ?        ?         ?              ?        
1 1 1 26 5  23 o 93.68512 4.595131  91.75052       6.058540  81.74990       12.11708  101.7512       12.11708  88.34776 6.857605  99.02248 6.118349  -10.67472      9.190263 
1 1 1 26 5  24 o 21.12134 9.946128  -9.241293      10.98615  -9.241293      10.98615  ?              ?         21.12134 9.946128  ?        ?         ?              ?        
1 1 1 26 5  25 o 18.58205 9.169782  -23.23248      12.40789  -23.23248      12.40789  ?              ?         18.58205 9.169782  ?        ?         ?              ?        
1 1 1 26 5  26 o 52.11049 12.38183  33.79858       12.73101  33.79858       12.73101  ?              ?         52.11049 12.38183  ?        ?         ?              ?        
1 1 1 26 5  27 o 42.43731 14.70565  25.42971       15.25136  25.42971       15.25136  ?              ?         42.43731 14.70565  ?        ?         ?              ?        
1 1 1 26 6  0  o 35.25914 15.08571  18.09484       10.79228  18.09484       10.79228  18.09484       10.79228  35.25914 15.08571  35.25914 15.08571  0.000000       0.000000 
1 1 1 26 6  1  o 203.4894 1.892044  414.9050       5.444608  419.6387       10.88922  410.1712       10.88922  204.6525 2.660416  202.3262 2.691005  2.326294       3.784088 
1 1 1 26 6  2  o 118.3400 2.816627  140.8974       4.701427  152.6429       9.402855  129.1519       9.402855  123.3026 3.812919  113.3773 4.146708  9.925217       5.633253 
1 1 1 26 6  3  o 82.91801 3.706188  69.27739       4.345993  69.53588       8.691985  69.01889       8.691985  83.07388 5.231479  82.76213 5.251185  0.3117523      7.412376 
1 1 1 26 6  4  o 20.40493 6.291276  -3.974403      3.715904  3.198909       7.431809  -11.14771      7.431809  24.69178 9.899249  16.11807 7.766947  8.573713       12.58255 
1 1 1 26 6  5  o 28.43356 6.974878  7.189467       3.538188  3.780529       7.076375  10.59841       7.076375  24.76333 9.749138  32.10379 9.977475  -7.340467      13.94976 
1 1 1 26 6  6  o 136.3621 2.549731  186.8131       4.911457  176.5862       9.822913  197.0399       9.822913  132.6122 3.703623  140.1120 3.505379  -7.499756      5.099461 
1 1 1 26 6  7  o 93.67091 3.454329  88.84244       4.539866  76.09526       9.079732  101.5896       9.079732  86.86668 5.226246  100.4751 4.518398  -13.60846      6.908659 
1 1 1 26 6  8  o 111.8696 3.231851  126.0984       5.105330  118.1658       10.21066  134.0311       10.21066  108.3241 4.713015  115.4150 4.423453  -7.090973      6.463702 
1 1 1 26 6  9  o 62.64053 5.329842  40.01868       4.717583  38.16072       9.435166  41.87663       9.435166  61.15751 7.713826  64.12357 7.357020  -2.966061      10.65968 
1 1 1 26 6  10 o 86.38716 3.918070  77.01617       4.636803  98.71381       9.273605  55.31851       9.273605  98.94553 4.686218  73.82878 6.280481  25.11675       7.836140 
1 1 1 26 6  11 o 116.5516 2.956111  137.2300       4.846832  153.3538       9.693664  121.1062       9.693664  123.4686 3.925559  109.6345 4.420899  13.83405       5.912221 
1 1 1 26 6  12 o 137.2041 2.823222  189.4950       5.476921  185.0520       10.95384  193.9379       10.95384  135.5850 4.039474  138.8232 3.945249  -3.238205      5.646445 
1 1 1 26 6  13 o 50.96889 7.419066  28.17625       5.169954  30.37348       10.33991  25.97902       10.33991  53.13260 10.09500  48.80519 10.87479  4.327415       14.83813 
1 1 1 26 6  14 o 33.99344 7.840353  7.480277       5.460764  23.26479       10.92153  -8.304239      10.92153  45.82169 11.83698  22.16518 10.28447  23.65651       15.68071 
1 1 1 26 6  15 o 136.2510 3.093916  187.5078       5.961604  187.2816       11.92321  187.7340       11.92321  136.1680 4.378123  136.3340 4.372792  -0.1660156     6.187832 
1 1 1 26 6  16 o 51.51751 11.92389  29.66261       12.05246  29.66261       12.05246  ?              ?         51.51751 11.92389  ?        ?         ?              ?        
1 1 1 26 6  17 o 50.70830 12.46521  29.24255       12.56945  29.24255       12.56945  ?              ?         50.70830 12.46521  ?        ?         ?              ?        
1 1 1 26 6  18 o 80.17137 5.726698  67.12863       6.478599  62.20101       12.95720  72.05624       12.95720  77.09819 8.403049  83.24454 7.782610  -6.146355      11.45340 
1 1 1 26 6  19 o 53.25016 13.40886  33.12002       14.28200  33.12002       14.28200  ?              ?         53.25016 13.40886  ?        ?         ?              ?        
1 1 1 26 6  20 o 55.00387 14.09392  36.41587       15.57449  36.41587       15.57449  ?              ?         55.00387 14.09392  ?        ?         ?              ?        
1 1 1 26 6  21 o 52.95964 12.83663  33.12002       13.47419  33.12002       13.47419  ?              ?         52.95964 12.83663  ?        ?         ?              ?        
1 1 1 26 6  22 o 26.27916 11.98023  -4.879144      14.02350  -4.879144      14.02350  ?              ?         26.27916 11.98023  ?        ?         ?              ?        
1 1 1 26 6  23 o 58.49717 9.611278  37.41754       11.24465  37.41754       11.24465  ?              ?         58.49717 9.611278  ?        ?         ?              ?        
1 1 1 26 6  24 o 46.10928 13.52825  26.78683       13.28032  26.78683       13.28032  ?              ?         46.10928 13.52825  ?        ?         ?              ?        
1 1 1 26 6  25 o 65.14977 9.596985  47.56358       12.50483  47.56358       12.50483  ?              ?         65.14977 9.596985  ?        ?         ?              ?        
1 1 1 26 6  26 o 27.61572 12.44602  0.1292489      14.50818  0.1292489      14.50818  ?              ?         27.61572 12.44602  ?        ?         ?              ?        
1 1 1 26 6  27 o 35.71105 13.99906  15.41293       14.54050  15.41293       14.54050  ?              ?         35.71105 13.99906  ?        ?         ?              ?        
1 1 1 26 7  0  o 146.5322 4.452388  215.9102       13.02182  215.9102       13.02182  215.9102       13.02182  146.5322 4.452388  146.5322 4.452388  0.000000       0.000000 
1 1 1 26 7  1  o 27.69165 7.004098  2.084137       4.329836  -10.17835      8.659673  14.34662       8.659673  18.43873 8.736871  36.94456 10.94973  -18.50583      14.00820 
1 1 1 26 7  2  o 34.94165 7.317407  12.79564       3.877466  13.63575       7.754931  11.95552       7.754931  35.92136 10.27346  33.96194 10.42276  1.959427       14.63481 
1 1 1 26 7  3  o 95.66248 3.225530  92.08981       4.362149  89.24634       8.724298  94.93327       8.724298  94.17628 4.631898  97.14868 4.490178  -2.972404      6.451060 
1 1 1 26 7  4  o 174.7996 2.229260  306.5137       5.509233  314.9794       11.01847  298.0479       11.01847  177.2211 3.108677  172.3780 3.196018  4.843140       4.458521 
1 1 1 26 7  5  o 64.99736 5.195446  43.36299       4.701427  34.73563       9.402855  51.99035       9.402855  58.36066 8.055815  71.63406 6.563118  -13.27339      10.39089 
1 1 1 26 7  6  o 189.1517 1.950833  358.6332       5.218422  356.4683       10.43684  360.7982       10.43684  188.5794 2.767228  189.7240 2.750535  -1.144562      3.901665 
1 1 1 26 7  7  o 102.8971 3.187274  106.5818       4.636803  109.4415       9.273605  103.7222       9.273605  104.2866 4.446210  101.5075 4.567941  2.779129       6.374548 
1 1 1 26 7  8  o 50.15167 6.615133  26.70605       4.539866  20.19513       9.079732  33.21696       9.079732  43.28286 10.56643  57.02048 7.961816  -13.73762      13.23027 
1 1 1 26 7  9  o 96.22094 3.705631  93.56002       5.040706  90.70039       10.08141  96.41965       10.08141  94.73497 5.320850  97.70691 5.159006  -2.971939      7.411261 
1 1 1 26 7  10 o 74.16540 4.667426  55.93245       4.895300  55.41545       9.790600  56.44944       9.790600  73.81686 6.631683  74.51394 6.569643  -0.6970825     9.334851 
1 1 1 26 7  11 o 42.41579 7.103062  18.90265       4.798364  5.428452       9.596727  32.37684       9.596727  28.74261 11.34140  56.08897 8.554915  -27.34636      14.20612 
1 1 1 26 7  12 o 63.21488 5.518258  41.05267       4.927613  43.26605       9.855226  38.83928       9.855226  64.96557 7.584961  61.46419 8.017047  3.501377       11.03652 
1 1 1 26 7  13 o 105.6503 3.774718  113.1574       5.638482  116.0332       11.27696  110.2816       11.27696  107.0113 5.269053  104.2893 5.406577  2.721992       7.549436 
1 1 1 26 7  14 o 95.70834 3.939431  93.07534       5.331515  91.50819       10.66303  94.64248       10.66303  94.88964 5.618649  96.52705 5.523338  -1.637413      7.878863 
1 1 1 26 7  15 o 77.74688 5.695279  63.07343       6.171633  51.18254       12.34327  74.96433       12.34327  70.09969 8.804081  85.39407 7.227239  -15.29437      11.39056 
1 1 1 26 7  16 o 119.9477 3.581571  146.1643       6.074697  143.4986       12.14939  148.8301       12.14939  118.8365 5.111811  121.0589 5.017967  -2.222435      7.163142 
1 1 1 26 7  17 o 65.48214 10.09107  45.62484       13.21570  45.62484       13.21570  ?              ?         65.48214 10.09107  ?        ?         ?              ?        
1 1 1 26 7  18 o 38.71718 13.60220  16.05917       13.08645  16.05917       13.08645  ?              ?         38.71718 13.60220  ?        ?         ?              ?        
1 1 1 26 7  19 o 46.20142 14.53725  25.30046       14.96055  25.30046       14.96055  ?              ?         46.20142 14.53725  ?        ?         ?              ?        
1 1 1 26 7  20 o 75.59339 11.56246  63.62275       17.48091  63.62275       17.48091  ?              ?         75.59339 11.56246  ?        ?         ?              ?        
1 1 1 26 7  21 o 32.15521 12.22948  9.758288       10.88922  9.758288       10.88922  ?              ?         32.15521 12.22948  ?        ?         ?              ?        
1 1 1 26 7  22 o 39.68837 14.72320  17.99790       15.54217  17.99790       15.54217  ?              ?         39.68837 14.72320  ?        ?         ?              ?        
1 1 1 26 7  23 o 28.29391 12.03303  3.554343       11.92321  3.554343       11.92321  ?              ?         28.29391 12.03303  ?        ?         ?              ?        
1 1 1 26 7  24 o 76.30589 8.490300  63.23500       12.95720  63.23500       12.95720  ?              ?         76.30589 8.490300  ?        ?         ?              ?        
1 1 1 26 7  25 o 57.49386 12.19999  40.55183       13.60344  40.55183       13.60344  ?              ?         57.49386 12.19999  ?        ?         ?              ?        
1 1 1 26 7  26 o 54.16338 12.24715  37.41754       12.95720  37.41754       12.95720  ?              ?         54.16338 12.24715  ?        ?         ?              ?        
1 1 1 26 8  0  o 48.67133 14.05863  29.43643       11.85858  29.43643       11.85858  29.43643       11.85858  48.67133 14.05863  48.67133 14.05863  0.000000       0.000000 
1 1 1 26 8  1  f 35.30480 7.911036  12.63408       4.523710  9.112044       9.047421  16.15611       9.047421  31.66737 11.29120  38.94223 11.08363  -7.274862      15.82207 
1 1 1 26 8  2  o 50.68715 6.141670  26.83529       4.265213  30.82585       8.530425  22.84473       8.530425  55.01878 7.752284  46.35551 9.527987  8.663269       12.28334 
1 1 1 26 8  3  o 95.70134 2.960822  92.08981       4.006714  93.80235       8.013429  90.37727       8.013429  96.59607 4.147906  94.80660 4.226198  1.789467       5.921644 
1 1 1 26 8  4  o 65.24715 4.624911  43.15296       4.265213  41.52119       8.530425  44.78473       8.530425  63.99670 6.664738  66.49760 6.414084  -2.500904      9.249822 
1 1 1 26 8  5  o 26.12979 7.560618  2.488041       4.507554  5.396140       9.015107  -0.4200588     9.015107  28.28005 11.03576  23.97952 10.33749  4.300531       15.12124 
1 1 1 26 8  6  o 211.5886 1.889983  448.7843       5.654637  440.1570       11.30927  457.4117       11.30927  209.5499 2.698468  213.6273 2.646963  -4.077423      3.779966 
1 1 1 26 8  7  o 96.05257 3.488123  93.10764       4.733739  97.74445       9.467479  88.47084       9.467479  98.46626 4.807474  93.63889 5.055314  4.827370       6.976245 
1 1 1 26 8  8  o 218.1262 1.928191  477.2676       5.945447  461.0953       11.89089  493.4398       11.89089  214.4191 2.772816  221.8332 2.680143  -7.414169      3.856381 
1 1 1 26 8  9  o 59.61385 5.345870  36.39971       4.491398  32.99077       8.982796  39.80865       8.982796  56.75467 7.913706  62.47304 7.189338  -5.718365      10.69174 
1 1 1 26 8  10 o 113.5179 2.952440  129.8628       4.733739  122.3340       9.467479  137.3915       9.467479  110.2018 4.295520  116.8340 4.051680  -6.632210      5.904880 
1 1 1 26 8  11 o 82.14096 4.286176  68.56652       4.976081  71.24844       9.952163  65.88460       9.952163  83.77347 5.939925  80.50845 6.180818  3.265015       8.572351 
1 1 1 26 8  12 o 67.81592 6.252779  47.69283       5.993915  46.04491       11.98783  49.34075       11.98783  66.60092 8.999749  69.03091 8.682944  -2.429993      12.50556 
1 1 1 26 8  13 o 34.08008 8.402703  9.176668       5.606169  -1.518674      11.21234  19.87201       11.21234  25.74925 11.31405  42.41091 12.42634  -16.66166      16.80541 
1 1 1 26 8  14 f 56.09335 10.90182  34.38020       11.79396  34.38020       11.79396  ?              ?         56.09335 10.90182  ?        ?         ?              ?        
1 1 1 26 8  15 o 94.71933 4.821947  92.26752       6.446287  98.81075       12.89257  85.72430       12.89257  98.17334 6.566230  91.26533 7.063238  6.908012       9.643894 
1 1 1 26 8  16 o 53.11416 11.74984  31.66597       12.14939  31.66597       12.14939  ?              ?         53.11416 11.74984  ?        ?         ?              ?        
1 1 1 26 8  17 o 44.15330 13.63764  22.32774       13.24801  22.32774       13.24801  ?              ?         44.15330 13.63764  ?        ?         ?              ?        
1 1 1 26 8  18 o 100.7039 4.973170  105.1924       7.060219  114.5145       14.12044  95.87035       14.12044  105.3324 6.702799  96.07549 7.348616  9.256912       9.946340 
1 1 1 26 8  19 o 46.27547 13.80402  25.49434       13.73269  25.49434       13.73269  ?              ?         46.27547 13.80402  ?        ?         ?              ?        
1 1 1 26 8  20 o 46.40059 14.77435  26.20521       15.41293  26.20521       15.41293  ?              ?         46.40059 14.77435  ?        ?         ?              ?        
1 1 1 26 8  21 o 41.99443 13.85521  21.03525       13.50651  21.03525       13.50651  ?              ?         41.99443 13.85521  ?        ?         ?              ?        
1 1 1 26 8  22 o 70.82258 10.76730  56.02938       15.25136  56.02938       15.25136  ?              ?         70.82258 10.76730  ?        ?         ?              ?        
1 1 1 26 8  23 o 59.00761 14.64397  44.68779       17.22241  44.68779       17.22241  ?              ?         59.00761 14.64397  ?        ?         ?              ?        
1 1 1 26 8  24 o 70.10912 9.448135  54.63995       13.24801  54.63995       13.24801  ?              ?         70.10912 9.448135  ?        ?         ?              ?        
1 1 1 26 8  25 o 93.31631 6.475164  92.08981       12.08477  92.08981       12.08477  ?              ?         93.31631 6.475164  ?        ?         ?              ?        
1 1 1 26 8  26 o 24.43217 11.41169  -5.816198      13.73269  -5.816198      13.73269  ?              ?         24.43217 11.41169  ?        ?         ?              ?        
1 1 1 26 9  0  o 24.40038 14.09715  8.045741       10.92153  8.045741       10.92153  8.045741       10.92153  24.40038 14.09715  24.40038 14.09715  0.000000       0.000000 
1 1 1 26 9  1  o 53.05319 6.244972  29.24255       4.588334  30.40579       9.176668  28.07932       9.176668  54.53798 8.413099  51.56840 9.231385  2.969582       12.48994 
1 1 1 26 9  2  o 109.2463 3.181961  120.1853       4.911457  114.2237       9.822913  126.1469       9.822913  106.5178 4.610925  111.9749 4.386214  -5.457031      6.363922 
1 1 1 26 9  3  o 91.87920 3.410270  85.30424       4.410617  75.90139       8.821234  94.70709       8.821234  86.76223 5.083569  96.99615 4.547208  -10.23392      6.820540 
1 1 1 26 9  4  o 144.3424 2.153149  209.0116       4.394461  213.5514       8.788922  204.4717       8.788922  145.9150 3.011659  142.7698 3.078005  3.145203       4.306298 
1 1 1 26 9  5  o 50.92163 6.609625  28.03085       4.539866  17.54553       9.079732  38.51616       9.079732  40.36404 10.96446  61.47922 7.384392  -21.11518      13.21925 
1 1 1 26 9  6  o 179.7314 2.059794  324.0915       5.234579  331.2971       10.46916  316.8859       10.46916  181.7360 2.880320  177.7269 2.945294  4.009109       4.119587 
1 1 1 26 9  7  o 65.64764 5.145139  44.96245       4.604490  31.50441       9.208981  58.42048       9.208981  55.39744 8.311740  75.89785 6.066694  -20.50041      10.29028 
1 1 1 26 9  8  o 28.92076 8.221565  4.539866       5.186110  2.294167       10.37222  6.785565       10.37222  27.29637 11.39540  30.54514 11.85417  -3.248768      16.44313 
1 1 1 26 9  9  o 37.85021 6.526772  8.595049       5.283047  -16.15611      10.56609  33.34620       10.56609  18.93374 9.153261  56.76668 9.306600  -37.83294      13.05354 
1 1 1 26 9  10 o 102.3380 3.614328  106.0810       5.218422  97.71214       10.43684  114.4499       10.43684  98.24917 5.311417  106.4268 4.903296  -8.177673      7.228655 
1 1 1 26 9  11 o 47.86976 7.908818  24.97734       5.573857  35.31725       11.14771  14.63743       11.14771  58.18867 9.578939  37.55085 12.58736  20.63781       15.81764 
1 1 1 26 9  12 f 63.48270 5.944694  41.76354       5.331515  43.87999       10.66303  39.64709       10.66303  65.14965 8.183491  61.81575 8.624850  3.333904       11.88939 
1 1 1 26 9  13 o 34.21241 8.390932  11.71318       4.976081  12.86026       9.952163  10.56609       9.952163  35.28139 11.89325  33.14342 11.83983  2.137962       16.78186 
1 1 1 26 9  14 o 114.0342 3.748444  132.1408       6.042384  127.6656       12.08477  136.6160       12.08477  112.0720 5.391520  115.9965 5.209110  -3.924469      7.496887 
1 1 1 26 9  15 o 100.8938 4.605083  105.4025       6.478599  125.1452       12.95720  85.65968       12.95720  110.6777 5.853572  91.10983 7.110757  19.56788       9.210167 
1 1 1 26 9  16 o 30.76545 12.84562  4.362149       13.18338  4.362149       13.18338  ?              ?         30.76545 12.84562  ?        ?         ?              ?        
1 1 1 26 9  17 o 39.85238 13.34875  17.61016       12.53714  17.61016       12.53714  ?              ?         39.85238 13.34875  ?        ?         ?              ?        
1 1 1 26 9  18 o 40.47127 14.13782  18.32102       14.12044  18.32102       14.12044  ?              ?         40.47127 14.13782  ?        ?         ?              ?        
1 1 1 26 9  19 o 85.94327 8.666142  78.58331       14.89593  78.58331       14.89593  ?              ?         85.94327 8.666142  ?        ?         ?              ?        
1 1 1 26 9  20 o 85.80444 7.719884  77.54931       13.24801  77.54931       13.24801  ?              ?         85.80444 7.719884  ?        ?         ?              ?        
1 1 1 26 9  21 o 68.44692 9.913616  51.40874       13.57113  51.40874       13.57113  ?              ?         68.44692 9.913616  ?        ?         ?              ?        
1 1 1 26 9  22 o 79.65528 8.396968  68.08183       13.37726  68.08183       13.37726  ?              ?         79.65528 8.396968  ?        ?         ?              ?        
1 1 1 26 9  23 o 68.29148 12.79848  56.61100       16.83466  56.61100       16.83466  ?              ?         68.29148 12.79848  ?        ?         ?              ?        
1 1 1 26 9  24 o 30.91258 12.33548  9.079732       11.47084  9.079732       11.47084  ?              ?         30.91258 12.33548  ?        ?         ?              ?        
1 1 1 26 9  25 o 25.90557 11.85653  -2.520353      13.92656  -2.520353      13.92656  ?              ?         25.90557 11.85653  ?        ?         ?              ?        
1 1 1 26 10 0  o 21.68131 13.44299  4.232900       11.30927  4.232900       11.30927  4.232900       11.30927  21.68131 13.44299  21.68131 13.44299  0.000000       0.000000 
1 1 1 26 10 1  o 57.32588 5.247438  33.52392       4.249056  31.66597       8.498112  35.38188       8.498112  55.70536 7.627732  58.94640 7.208338  -3.241039      10.49488 
1 1 1 26 10 2  o 94.84271 3.282993  90.76501       4.394461  84.14100       8.788922  97.38901       8.788922  91.35062 4.810544  98.33482 4.468876  -6.984200      6.565987 
1 1 1 26 10 3  o 97.33687 3.652824  95.91882       5.008393  105.6609       10.01679  86.17667       10.01679  102.3412 4.893819  92.33253 5.424300  10.00867       7.305648 
1 1 1 26 10 4  o 78.28854 4.470999  62.78263       4.879144  74.80278       9.758288  50.76249       9.758288  85.96537 5.675709  70.61172 6.909822  15.35365       8.941998 
1 1 1 26 10 5  o 46.07273 7.451693  23.00630       4.766051  19.58120       9.532103  26.43139       9.532103  42.47062 11.09933  49.67485 9.945641  -7.204239      14.90339 
1 1 1 26 10 6  o 100.6625 3.654947  102.5913       5.186110  112.0588       10.37222  93.12380       10.37222  105.3651 4.922038  95.95995 5.404452  9.405159       7.309895 
1 1 1 26 10 7  o 127.2327 2.729739  162.8374       4.911457  164.8246       9.822913  160.8502       9.822913  128.0136 3.836666  126.4518 3.884055  1.561874       5.459477 
1 1 1 26 10 8  o 84.77534 4.180015  73.23563       4.976081  63.36425       9.952163  83.10702       9.952163  78.95325 6.302566  90.59742 5.492519  -11.64417      8.360030 
1 1 1 26 10 9  o 79.54020 4.196625  64.28515       4.717583  61.65170       9.435166  66.91860       9.435166  77.88478 6.057131  81.19562 5.810146  -3.310837      8.393250 
1 1 1 26 10 10 o 31.73971 8.188348  9.160512       4.782208  9.338230       9.564416  8.982796       9.564416  31.90062 11.58582  31.57881 11.57432  0.3218136      16.37670 
1 1 1 26 10 11 o 28.83174 12.07299  2.908099       11.69702  2.908099       11.69702  ?              ?         28.83174 12.07299  ?        ?         ?              ?        
1 1 1 26 10 12 o 121.8644 3.347457  150.2841       5.767730  154.0000       11.53546  146.5682       11.53546  123.3890 4.674428  120.3398 4.792870  3.049210       6.694914 
1 1 1 26 10 13 o 109.5004 3.720626  121.8978       5.751574  113.7067       11.50315  130.0890       11.50315  105.7602 5.438316  113.2407 5.079071  -7.480461      7.441253 
1 1 1 26 10 14 o 56.12730 11.01417  34.83257       11.92321  34.83257       11.92321  ?              ?         56.12730 11.01417  ?        ?         ?              ?        
1 1 1 26 10 15 o 95.64458 4.618060  95.80572       6.042384  122.9803       12.08477  68.63114       12.08477  109.8506 5.500547  81.43857 7.419561  28.41203       9.236120 
1 1 1 26 10 16 o 52.51649 11.98140  31.31054       12.31095  31.31054       12.31095  ?              ?         52.51649 11.98140  ?        ?         ?              ?        
1 1 1 26 10 17 f 58.27308 12.22867  38.80697       13.79731  38.80697       13.79731  ?              ?         58.27308 12.22867  ?        ?         ?              ?        
1 1 1 26 10 18 o 83.82271 9.405782  75.48133       15.76836  75.48133       15.76836  ?              ?         83.82271 9.405782  ?        ?         ?              ?        
1 1 1 26 10 19 o 105.0846 7.948557  116.5178       16.70542  116.5178       16.70542  ?              ?         105.0846 7.948557  ?        ?         ?              ?        
1 1 1 26 10 20 o 73.83614 7.789646  57.67730       11.50315  57.67730       11.50315  ?              ?         73.83614 7.789646  ?        ?         ?              ?        
1 1 1 26 10 21 o 76.80409 9.381823  64.23669       14.41125  64.23669       14.41125  ?              ?         76.80409 9.381823  ?        ?         ?              ?        
1 1 1 26 10 22 o 55.23724 13.94193  38.58078       15.41293  38.58078       15.41293  ?              ?         55.23724 13.94193  ?        ?         ?              ?        
1 1 1 26 10 23 o 66.31302 7.577018  47.14352       10.04910  47.14352       10.04910  ?              ?         66.31302 7.577018  ?        ?         ?              ?        
1 1 1 26 10 24 o 32.20695 12.65099  10.72766       11.89089  10.72766       11.89089  ?              ?         32.20695 12.65099  ?        ?         ?              ?        
1 1 1 26 10 25 o 25.60311 11.55267  -0.4200588     12.53714  -0.4200588     12.53714  ?              ?         25.60311 11.55267  ?        ?         ?              ?        
1 1 1 26 11 0  o 47.77617 16.19939  30.43811       13.82963  30.43811       13.82963  30.43811       13.82963  47.77617 16.19939  47.77617 16.19939  0.000000       0.000000 
1 1 1 26 11 1  o 48.21544 6.530566  25.49434       4.297524  13.57113       8.595049  37.41754       8.595049  35.84668 10.96703  60.58420 7.093474  -24.73751      13.06113 
1 1 1 26 11 2  o 46.83907 7.540751  23.89488       4.927613  18.15946       9.855226  29.63030       9.855226  40.95666 11.53940  52.72149 9.710505  -11.76483      15.08150 
1 1 1 26 11 3  o 172.5745 1.992638  298.7426       4.862988  301.7638       9.725976  295.7214       9.725976  173.4498 2.803686  171.6992 2.832273  1.750656       3.985276 
1 1 1 26 11 4  o 82.93214 3.760683  69.53588       4.410617  69.92362       8.821234  69.14813       8.821234  83.16591 5.303395  82.69837 5.333379  0.4675369      7.521365 
1 1 1 26 11 5  o 84.13627 4.178177  71.87851       4.959925  66.30466       9.919850  77.45238       9.919850  80.82387 6.136708  87.44867 5.671813  -6.624802      8.356355 
1 1 1 26 11 6  o 30.13382 7.810902  6.817877       4.636803  12.98951       9.273605  0.6462443      9.273605  35.39743 11.47928  24.87021 10.59560  10.52722       15.62180 
1 1 1 26 11 7  o 108.0341 3.476131  118.1173       5.299203  127.0839       10.59841  109.1507       10.59841  112.1840 4.723670  103.8842 5.101068  8.299820       6.952263 
1 1 1 26 11 8  o 215.4805 2.047405  466.2653       6.236257  449.8830       12.47251  482.6475       12.47251  211.6792 2.946089  219.2818 2.843946  -7.602676      4.094810 
1 1 1 26 11 9  o 111.2069 3.761945  125.6460       5.896979  114.0621       11.79396  137.2300       11.79396  105.9986 5.563262  116.4151 5.065475  -10.41656      7.523890 
1 1 1 26 11 10 o 25.37385 7.843226  -1.017835      5.331515  -0.6785564     10.66303  -1.357113      10.66303  25.56087 11.13346  25.18682 11.05038  0.3740501      15.68645 
1 1 1 26 11 11 o 73.54318 5.710447  56.27172       5.880823  65.04449       11.76165  47.49895       11.76165  79.50755 7.396560  67.57881 8.702169  11.92873       11.42089 
1 1 1 26 11 12 o 60.42198 6.174210  38.12841       5.266891  40.58414       10.53378  35.67268       10.53378  62.45413 8.433214  58.38984 9.020219  4.064297       12.34842 
1 1 1 26 11 13 o 59.36432 6.576889  38.06379       5.266891  46.62653       10.53378  29.50105       10.53378  66.99126 7.862057  51.73738 10.54561  15.25387       13.15378 
1 1 1 26 11 14 o 28.78097 12.29249  1.906421       12.53714  1.906421       12.53714  ?              ?         28.78097 12.29249  ?        ?         ?              ?        
1 1 1 26 11 15 o 49.74955 13.12384  28.66093       13.24801  28.66093       13.24801  ?              ?         49.74955 13.12384  ?        ?         ?              ?        
1 1 1 26 11 16 o 51.78021 12.76368  31.05204       13.15107  31.05204       13.15107  ?              ?         51.78021 12.76368  ?        ?         ?              ?        
1 1 1 26 11 17 o 51.68107 12.39536  31.11666       12.66639  31.11666       12.66639  ?              ?         51.68107 12.39536  ?        ?         ?              ?        
1 1 1 26 11 18 o 63.73454 12.14769  46.78808       14.92824  46.78808       14.92824  ?              ?         63.73454 12.14769  ?        ?         ?              ?        
1 1 1 26 11 19 o 49.20393 11.15621  27.85313       10.72766  27.85313       10.72766  ?              ?         49.20393 11.15621  ?        ?         ?              ?        
1 1 1 26 11 20 o 36.48414 13.58150  14.44356       13.24801  14.44356       13.24801  ?              ?         36.48414 13.58150  ?        ?         ?              ?        
1 1 1 26 11 21 o 44.22324 14.14743  24.46035       14.12044  24.46035       14.12044  ?              ?         44.22324 14.14743  ?        ?         ?              ?        
1 1 1 26 11 22 o 53.71314 12.89683  35.64037       13.70038  35.64037       13.70038  ?              ?         53.71314 12.89683  ?        ?         ?              ?        
1 1 1 26 11 23 o 55.10361 10.76301  35.80193       11.43852  35.80193       11.43852  ?              ?         55.10361 10.76301  ?        ?         ?              ?        
1 1 1 26 11 24 o 30.39783 12.25209  9.273605       11.47084  9.273605       11.47084  ?              ?         30.39783 12.25209  ?        ?         ?              ?        
1 1 1 26 12 0  o 70.97987 10.28159  53.28284       14.08813  53.28284       14.08813  53.28284       14.08813  70.97987 10.28159  70.97987 10.28159  0.000000       0.000000 
1 1 1 26 12 1  o 73.03835 4.760005  54.47839       4.895300  48.72682       9.790600  60.22996       9.790600  69.10099 7.084270  76.97572 6.359539  -7.874725      9.520011 
1 1 1 26 12 2  o 25.57714 7.644628  1.211708       4.766051  2.067982       9.532103  0.3554344      9.532103  26.15301 10.92151  25.00127 10.69963  1.151739       15.28926 
1 1 1 26 12 3  o 91.72757 3.553702  85.48196       4.572178  73.02560       9.144357  97.93832       9.144357  84.93770 5.382979  98.51743 4.640984  -13.57973      7.107404 
1 1 1 26 12 4  o 73.25705 4.608695  54.94692       4.733739  46.82039       9.467479  63.07344       9.467479  67.71047 6.991148  78.80363 6.007007  -11.09315      9.217390 
1 1 1 26 12 5  o 73.51163 4.865459  55.41545       5.024549  48.20982       10.04910  62.62107       10.04910  68.61063 7.323282  78.41264 6.407831  -9.802010      9.730918 
1 1 1 26 12 6  o 166.7675 2.323066  279.5815       5.476921  271.0995       10.95384  288.0634       10.95384  164.2245 3.335021  169.3106 3.234837  -5.086090      4.646132 
1 1 1 26 12 7  o 124.1768 3.376595  155.9226       5.929292  153.7738       11.85858  158.0714       11.85858  123.3116 4.808382  125.0420 4.741840  -1.730408      6.753191 
1 1 1 26 12 8  o 74.26527 4.936013  56.72409       5.153798  49.82543       10.30760  63.62275       10.30760  69.62067 7.402684  78.90988 6.531246  -9.289215      9.872026 
1 1 1 26 12 9  o 178.8115 2.520872  322.1689       6.365506  302.3131       12.73101  342.0248       12.73101  173.2593 3.673977  184.3637 3.452690  -11.10435      5.041743 
1 1 1 26 12 10 o 90.22092 4.524889  83.52708       5.735418  72.73479       11.47084  94.31935       11.47084  84.23988 6.808435  96.20194 5.961853  -11.96206      9.049778 
1 1 1 26 12 11 o 33.57279 12.39366  10.53378       10.98615  10.53378       10.98615  ?              ?         33.57279 12.39366  ?        ?         ?              ?        
1 1 1 26 12 12 o 46.32041 11.84607  24.20185       11.01847  24.20185       11.01847  ?              ?         46.32041 11.84607  ?        ?         ?              ?        
1 1 1 26 12 13 f 28.84294 11.86803  4.329836       11.01847  4.329836       11.01847  ?              ?         28.84294 11.86803  ?        ?         ?              ?        
1 1 1 26 12 14 o 95.32343 4.666200  94.93327       6.139321  71.83006       12.27864  118.0365       12.27864  83.20508 7.378541  107.4418 5.714091  -24.23669      9.332400 
1 1 1 26 12 15 o 95.83910 4.972588  95.32103       6.720941  87.40454       13.44188  103.2375       13.44188  91.70901 7.328550  99.96920 6.723011  -8.260193      9.945176 
1 1 1 26 12 16 o 59.39551 12.30167  40.71339       14.12044  40.71339       14.12044  ?              ?         59.39551 12.30167  ?        ?         ?              ?        
1 1 1 26 12 17 o 38.87237 14.28306  16.44692       14.57281  16.44692       14.57281  ?              ?         38.87237 14.28306  ?        ?         ?              ?        
1 1 1 26 12 18 o 28.34336 12.74393  -2.455728      15.12212  -2.455728      15.12212  ?              ?         28.34336 12.74393  ?        ?         ?              ?        
1 1 1 26 12 19 o 82.29935 7.852363  71.89468       12.92488  71.89468       12.92488  ?              ?         82.29935 7.852363  ?        ?         ?              ?        
1 1 1 26 12 20 o 23.83308 11.30035  -12.60176      14.50818  -12.60176      14.50818  ?              ?         23.83308 11.30035  ?        ?         ?              ?        
1 1 1 26 12 21 o 53.59994 12.51327  35.05875       13.18338  35.05875       13.18338  ?              ?         53.59994 12.51327  ?        ?         ?              ?        
1 1 1 26 12 22 o 37.57890 14.97972  16.41460       16.89929  16.41460       16.89929  ?              ?         37.57890 14.97972  ?        ?         ?              ?        
1 1 1 26 12 23 o 38.23749 12.32069  18.35334       10.69534  18.35334       10.69534  ?              ?         38.23749 12.32069  ?        ?         ?              ?        
1 1 1 26 12 24 o 76.44734 6.974102  62.91188       10.66303  62.91188       10.66303  ?              ?         76.44734 6.974102  ?        ?         ?              ?        
1 1 1 26 13 0  o 20.22559 13.59763  -3.845154      15.08980  -3.845154      15.08980  -3.845154      15.08980  20.22559 13.59763  20.22559 13.59763  0.000000       0.000000 
1 1 1 26 13 1  o 47.91492 7.193932  24.97734       4.733739  28.85481       9.467479  21.09988       9.467479  51.91761 9.468845  43.91222 10.83289  8.005386       14.38786 
1 1 1 26 13 2  o 83.43111 4.300645  72.10471       4.927613  52.66891       9.855226  91.54050       9.855226  71.78329 6.864568  95.07893 5.182655  -23.29563      8.601291 
1 1 1 26 13 3  o 104.7223 3.416321  110.9278       5.056861  115.0638       10.11372  106.7919       10.11372  106.6970 4.739460  102.7475 4.921637  3.949463       6.832642 
1 1 1 26 13 4  o 96.47147 3.768334  94.40013       5.137642  90.40958       10.27528  98.39069       10.27528  94.40321 5.442232  98.53973 5.213778  -4.136513      7.536668 
1 1 1 26 13 5  o 67.16498 5.518119  47.64436       5.024549  32.53840       10.04910  62.75032       10.04910  55.91956 8.985316  78.41039 6.408014  -22.49083      11.03624 
1 1 1 26 13 6  o 90.86412 3.949512  83.91481       5.073017  86.69366       10.14603  81.13597       10.14603  92.39324 5.490680  89.33499 5.678646  3.058250       7.899024 
1 1 1 26 13 7  o 120.0845 3.246107  145.8573       5.509233  151.7705       11.01847  139.9442       11.01847  122.5466 4.495622  117.6225 4.683827  4.924149       6.492215 
1 1 1 26 13 8  o 31.62361 12.04101  8.336551       10.56609  8.336551       10.56609  ?              ?         31.62361 12.04101  ?        ?         ?              ?        
1 1 1 26 13 9  o 24.12128 10.96542  -5.396140      11.56777  -5.396140      11.56777  ?              ?         24.12128 10.96542  ?        ?         ?              ?        
1 1 1 26 13 10 o 83.30469 5.238382  75.04510       5.703105  43.36299       11.40621  106.7272       11.40621  64.28888 8.871060  102.3205 5.573766  -38.03162      10.47676 
1 1 1 26 13 11 o 74.27557 5.794380  58.16198       5.961604  45.20479       11.92321  71.11919       11.92321  65.55320 9.094299  82.99796 7.182832  -17.44476      11.58876 
1 1 1 26 13 12 o 38.05245 12.38506  15.83298       10.79228  15.83298       10.79228  ?              ?         38.05245 12.38506  ?        ?         ?              ?        
1 1 1 26 13 13 o 123.9655 3.757119  157.1020       6.559380  173.2904       13.11876  140.9136       13.11876  130.4949 5.026540  117.4361 5.585487  13.05882       7.514238 
1 1 1 26 13 14 o 96.39633 4.981245  96.51659       6.769409  105.0147       13.53882  88.01847       13.53882  100.8042 6.715402  91.98843 7.358979  8.815811       9.962489 
1 1 1 26 13 15 o 42.76786 13.63181  21.45531       13.11876  21.45531       13.11876  ?              ?         42.76786 13.63181  ?        ?         ?              ?        
1 1 1 26 13 16 f 69.21397 9.757067  51.82879       13.50651  51.82879       13.50651  ?              ?         69.21397 9.757067  ?        ?         ?              ?        
1 1 1 26 13 17 o 57.70023 12.94775  39.45321       14.57281  39.45321       14.57281  ?              ?         57.70023 12.94775  ?        ?         ?              ?        
1 1 1 26 13 18 o 44.99166 13.05917  24.46035       12.44020  24.46035       12.44020  ?              ?         44.99166 13.05917  ?        ?         ?              ?        
1 1 1 26 13 19 o 29.63450 12.88858  2.488041       14.24969  2.488041       14.24969  ?              ?         29.63450 12.88858  ?        ?         ?              ?        
1 1 1 26 13 20 o 94.81489 6.662496  94.61015       12.63408  94.61015       12.63408  ?              ?         94.81489 6.662496  ?        ?         ?              ?        
1 1 1 26 13 21 o 56.21171 13.70050  40.32565       15.28368  40.32565       15.28368  ?              ?         56.21171 13.70050  ?        ?         ?              ?        
1 1 1 26 13 22 o 80.99636 10.25261  75.02896       16.60848  75.02896       16.60848  ?              ?         80.99636 10.25261  ?        ?         ?              ?        
1 1 1 26 13 23 o 88.38651 6.489020  83.52708       11.47084  83.52708       11.47084  ?              ?         88.38651 6.489020  ?        ?         ?              ?        
1 1 1 26 14 0  o 25.77511 15.36018  8.595049       13.63575  8.595049       13.63575  8.595049       13.63575  25.77511 15.36018  25.77511 15.36018  0.000000       0.000000 
1 1 1 26 14 1  o 70.92059 4.515436  51.61876       4.491398  59.09903       8.982796  44.13849       8.982796  76.19429 5.894665  65.64690 6.841752  10.54739       9.030871 
1 1 1 26 14 2  o 78.58386 4.477387  63.67122       4.895300  76.54763       9.790600  50.79480       9.790600  86.77665 5.641264  70.39108 6.954432  16.38557       8.954775 
1 1 1 26 14 3  o 57.71326 6.676105  35.46265       5.283047  40.29333       10.56609  30.63198       10.56609  62.31636 8.477786  53.11016 10.31546  9.206200       13.35221 
1 1 1 26 14 4  o 54.20862 7.289913  32.42530       5.379983  44.33236       10.75997  20.51826       10.75997  65.42825 8.222723  42.98899 12.03986  22.43925       14.57983 
1 1 1 26 14 5  o 77.27409 4.850161  61.21549       5.299203  62.65338       10.59841  59.77759       10.59841  78.20448 6.776087  76.34370 6.941245  1.860771       9.700321 
1 1 1 26 14 6  o 107.5644 3.708362  118.3273       5.573857  139.0072       11.14771  97.64751       11.14771  117.1772 4.756778  97.95163 5.690418  19.22552       7.416724 
1 1 1 26 14 7  o 27.48970 11.52926  2.617289       10.69534  2.617289       10.69534  ?              ?         27.48970 11.52926  ?        ?         ?              ?        
1 1 1 26 14 8  o 167.0188 2.521762  281.5040       5.945447  261.9551       11.89089  301.0529       11.89089  161.1665 3.689009  172.8711 3.439237  -11.70459      5.043524 
1 1 1 26 14 9  o 112.7614 3.944726  129.7174       6.284725  123.3680       12.56945  136.0667       12.56945  109.9460 5.716191  115.5768 5.437704  -5.630791      7.889453 
1 1 1 26 14 10 o 70.24995 5.467653  51.24717       5.428452  53.31515       10.85690  49.17919       10.85690  71.72182 7.568759  68.77808 7.892706  2.943748       10.93531 
1 1 1 26 14 11 o 57.65925 11.21593  37.02979       12.47251  37.02979       12.47251  ?              ?         57.65925 11.21593  ?        ?         ?              ?        
1 1 1 26 14 12 o 144.4299 3.274652  211.7742       6.688628  211.9358       13.37726  211.6127       13.37726  144.4858 4.629264  144.3739 4.632850  0.1118622      6.549304 
1 1 1 26 14 13 o 30.96248 12.64249  6.236257       12.40789  6.236257       12.40789  ?              ?         30.96248 12.64249  ?        ?         ?              ?        
1 1 1 26 14 14 o 37.50009 13.06526  15.50986       12.05246  15.50986       12.05246  ?              ?         37.50009 13.06526  ?        ?         ?              ?        
1 1 1 26 14 15 f 82.60937 8.174923  72.18549       13.50651  72.18549       13.50651  ?              ?         82.60937 8.174923  ?        ?         ?              ?        
1 1 1 26 14 16 o 45.46280 14.33704  25.20353       14.54050  25.20353       14.54050  ?              ?         45.46280 14.33704  ?        ?         ?              ?        
1 1 1 26 14 17 o 33.05883 13.41844  8.950483       13.89425  8.950483       13.89425  ?              ?         33.05883 13.41844  ?        ?         ?              ?        
1 1 1 26 14 18 o 35.22968 13.54422  12.69870       13.47419  12.69870       13.47419  ?              ?         35.22968 13.54422  ?        ?         ?              ?        
1 1 1 26 14 19 o 78.90327 8.702231  67.79103       13.73269  67.79103       13.73269  ?              ?         78.90327 8.702231  ?        ?         ?              ?        
1 1 1 26 14 20 o 32.16511 13.32762  8.562737       14.02350  8.562737       14.02350  ?              ?         32.16511 13.32762  ?        ?         ?              ?        
1 1 1 26 14 21 o 30.95466 13.35240  5.783886       15.05749  5.783886       15.05749  ?              ?         30.95466 13.35240  ?        ?         ?              ?        
1 1 1 26 14 22 o 48.92170 14.88670  34.41251       15.86530  34.41251       15.86530  ?              ?         48.92170 14.88670  ?        ?         ?              ?        
1 1 1 26 15 0  o 178.7458 4.707297  322.1205       16.80235  322.1205       16.80235  322.1205       16.80235  178.7458 4.707297  178.7458 4.707297  0.000000       0.000000 
1 1 1 26 15 1  o 70.57410 5.066493  51.52183       5.008393  43.55687       10.01679  59.48679       10.01679  64.93112 7.713394  76.21708 6.571222  -11.28596      10.13299 
1 1 1 26 15 2  o 46.23005 7.722383  23.71717       5.008393  28.40244       10.01679  19.03189       10.01679  51.05294 10.17082  41.40715 11.62305  9.645782       15.44477 
1 1 1 26 15 3  o 35.36291 7.572790  11.35774       4.927613  -1.195552      9.855226  23.91104       9.855226  24.21760 10.62436  46.50822 10.79405  -22.29062      15.14558 
1 1 1 26 15 4  o 43.27596 11.88638  21.00294       10.59841  21.00294       10.59841  ?              ?         43.27596 11.88638  ?        ?         ?              ?        
1 1 1 26 15 5  o 92.31650 4.261409  87.21066       5.557701  82.71927       11.11540  91.70206       11.11540  89.88389 6.183201  94.74910 5.865703  -4.865211      8.522819 
1 1 1 26 15 6  o 73.78188 5.291442  56.43328       5.509233  60.58540       11.01847  52.28116       11.01847  76.59565 7.192617  70.96809 7.762970  5.627556       10.58288 
1 1 1 26 15 7  o 189.4202 2.256056  361.1374       6.042384  353.0432       12.08477  369.2317       12.08477  187.2836 3.226328  191.5568 3.154357  -4.273163      4.512112 
1 1 1 26 15 8  o 30.48933 12.04053  6.914814       10.82459  6.914814       10.82459  ?              ?         30.48933 12.04053  ?        ?         ?              ?        
1 1 1 26 15 9  o 41.67272 12.50331  19.64583       11.24465  19.64583       11.24465  ?              ?         41.67272 12.50331  ?        ?         ?              ?        
1 1 1 26 15 10 o 106.9910 4.042387  117.2126       6.107008  109.8615       12.21402  124.5636       12.21402  103.5557 5.897318  110.4264 5.530389  -6.870689      8.084774 
1 1 1 26 15 11 o 70.01695 8.583738  51.69954       12.02014  51.69954       12.02014  ?              ?         70.01695 8.583738  ?        ?         ?              ?        
1 1 1 26 15 12 o 29.34806 12.56404  2.681914       13.15107  2.681914       13.15107  ?              ?         29.34806 12.56404  ?        ?         ?              ?        
1 1 1 26 15 13 o 44.73163 13.74087  23.84641       13.47419  23.84641       13.47419  ?              ?         44.73163 13.74087  ?        ?         ?              ?        
1 1 1 26 15 14 f 46.69536 13.71061  26.20521       13.63575  26.20521       13.63575  ?              ?         46.69536 13.71061  ?        ?         ?              ?        
1 1 1 26 15 15 o 29.63354 13.05158  0.7754931      14.99287  0.7754931      14.99287  ?              ?         29.63354 13.05158  ?        ?         ?              ?        
1 1 1 26 15 16 o 43.47983 13.90178  23.10323       13.63575  23.10323       13.63575  ?              ?         43.47983 13.90178  ?        ?         ?              ?        
1 1 1 26 15 17 o 53.25352 11.54978  33.15233       11.95552  33.15233       11.95552  ?              ?         53.25352 11.54978  ?        ?         ?              ?        
1 1 1 26 15 18 o 96.46295 4.652257  97.90601       6.333194  90.92657       12.66639  104.8855       12.66639  92.84527 6.821235  100.0806 6.328093  -7.235359      9.304515 
1 1 1 26 15 19 o 71.50425 8.676331  55.93245       12.40789  55.93245       12.40789  ?              ?         71.50425 8.676331  ?        ?         ?              ?        
1 1 1 26 15 20 o 65.64164 10.31268  49.24381       13.53882  49.24381       13.53882  ?              ?         65.64164 10.31268  ?        ?         ?              ?        
1 1 1 26 15 21 o 28.75161 12.32860  5.654637       12.69870  5.654637       12.69870  ?              ?         28.75161 12.32860  ?        ?         ?              ?        
1 1 1 26 16 0  o 20.08775 13.66083  -5.363828      15.92992  -5.363828      15.92992  -5.363828      15.92992  20.08775 13.66083  20.08775 13.66083  0.000000       0.000000 
1 1 1 26 16 1  o 44.34069 11.91328  22.16618       10.79228  22.16618       10.79228  ?              ?         44.34069 11.91328  ?        ?         ?              ?        
1 1 1 26 16 2  o 75.30099 5.275235  59.14751       5.541545  48.33907       11.08309  69.95595       11.08309  68.12417 8.134478  82.47781 6.718831  -14.35364      10.55047 
1 1 1 26 16 3  o 24.52452 10.80309  -1.421737      10.27528  -1.421737      10.27528  ?              ?         24.52452 10.80309  ?        ?         ?              ?        
1 1 1 26 16 4  o 72.03191 5.864418  55.02770       5.800042  69.56819       11.60008  40.48721       11.60008  82.12501 7.062457  61.93882 9.364148  20.18619       11.72884 
1 1 1 26 16 5  o 67.03334 5.814036  46.98196       5.493076  51.24717       10.98615  42.71674       10.98615  70.21476 7.823251  63.85192 8.602837  6.362835       11.62807 
1 1 1 26 16 6  o 133.5454 3.098210  180.6899       5.848510  174.2921       11.69702  187.0877       11.69702  131.1501 4.459404  135.9408 4.302248  -4.790726      6.196420 
1 1 1 26 16 7  o 32.76395 12.24600  9.984474       10.79228  9.984474       10.79228  ?              ?         32.76395 12.24600  ?        ?         ?              ?        
1 1 1 26 16 8  o 34.99829 13.09338  11.76165       12.34327  11.76165       12.34327  ?              ?         34.99829 13.09338  ?        ?         ?              ?        
1 1 1 26 16 9  o 47.08768 12.48816  25.62359       11.95552  25.62359       11.95552  ?              ?         47.08768 12.48816  ?        ?         ?              ?        
1 1 1 26 16 10 o 83.10313 5.691503  72.67017       6.688628  73.47797       13.37726  71.86237       13.37726  83.58916 8.001789  82.61711 8.095937  0.9720535      11.38301 
1 1 1 26 16 11 o 35.59521 12.74377  13.44188       11.53546  13.44188       11.53546  ?              ?         35.59521 12.74377  ?        ?         ?              ?        
1 1 1 26 16 12 o 150.8110 3.300580  231.9532       7.027907  216.9119       14.05581  246.9946       14.05581  145.8242 4.819438  155.7979 4.510914  -9.973648      6.601161 
1 1 1 26 16 13 o 48.08425 12.51432  27.30382       12.14939  27.30382       12.14939  ?              ?         48.08425 12.51432  ?        ?         ?              ?        
1 1 1 26 16 14 o 31.63048 13.12629  6.688628       13.63575  6.688628       13.63575  ?              ?         31.63048 13.12629  ?        ?         ?              ?        
1 1 1 26 16 15 o 76.08511 8.939621  62.55645       13.60344  62.55645       13.60344  ?              ?         76.08511 8.939621  ?        ?         ?              ?        
1 1 1 26 16 16 o 32.97367 13.52009  8.756610       14.24969  8.756610       14.24969  ?              ?         32.97367 13.52009  ?        ?         ?              ?        
1 1 1 26 16 17 o 25.89617 11.58938  -1.195552      12.37558  -1.195552      12.37558  ?              ?         25.89617 11.58938  ?        ?         ?              ?        
1 1 1 26 16 18 o 34.69914 13.10814  13.47419       12.44020  13.47419       12.44020  ?              ?         34.69914 13.10814  ?        ?         ?              ?        
1 1 1 26 16 19 o 76.00468 9.076623  64.17206       13.79731  64.17206       13.79731  ?              ?         76.00468 9.076623  ?        ?         ?              ?        
1 1 1 26 16 20 o 26.68415 12.00555  0.5169954      13.44188  0.5169954      13.44188  ?              ?         26.68415 12.00555  ?        ?         ?              ?        
1 1 1 26 16 21 o 31.60482 12.98925  9.499791       13.18338  9.499791       13.18338  ?              ?         31.60482 12.98925  ?        ?         ?              ?        
1 1 1 26 17 0  o 39.66996 16.70732  23.78179       13.28032  23.78179       13.28032  23.78179       13.28032  39.66996 16.70732  39.66996 16.70732  0.000000       0.000000 
1 1 1 26 17 1  o 32.56699 12.11310  9.919850       10.53378  9.919850       10.53378  ?              ?         32.56699 12.11310  ?        ?         ?              ?        
1 1 1 26 17 2  f 33.55979 12.36162  10.85690       10.92153  10.85690       10.92153  ?              ?         33.55979 12.36162  ?        ?         ?              ?        
1 1 1 26 17 3  o 28.12122 11.98119  2.132606       11.85858  2.132606       11.85858  ?              ?         28.12122 11.98119  ?        ?         ?              ?        
1 1 1 26 17 4  o 28.93435 12.23641  2.972723       12.21402  2.972723       12.21402  ?              ?         28.93435 12.23641  ?        ?         ?              ?        
1 1 1 26 17 5  o 65.44422 8.047908  44.81704       10.53378  44.81704       10.53378  ?              ?         65.44422 8.047908  ?        ?         ?              ?        
1 1 1 26 17 6  f 51.96080 11.88191  30.79354       12.08477  30.79354       12.08477  ?              ?         51.96080 11.88191  ?        ?         ?              ?        
1 1 1 26 17 7  o 126.5252 3.431311  163.0474       6.139321  165.2770       12.27864  160.8179       12.27864  127.4062 4.818698  125.6441 4.886279  1.762131       6.862621 
1 1 1 26 17 8  o 59.09605 10.99077  39.29165       12.50483  39.29165       12.50483  ?              ?         59.09605 10.99077  ?        ?         ?              ?        
1 1 1 26 17 9  o 53.85830 12.47412  33.86320       13.18338  33.86320       13.18338  ?              ?         53.85830 12.47412  ?        ?         ?              ?        
1 1 1 26 17 10 o 32.95855 12.94190  9.532103       12.44020  9.532103       12.44020  ?              ?         32.95855 12.94190  ?        ?         ?              ?        
1 1 1 26 17 11 o 68.02221 9.072968  49.66387       12.34327  49.66387       12.34327  ?              ?         68.02221 9.072968  ?        ?         ?              ?        
1 1 1 26 17 12 o 81.49953 8.682719  71.15150       14.15275  71.15150       14.15275  ?              ?         81.49953 8.682719  ?        ?         ?              ?        
1 1 1 26 17 13 o 26.11194 11.75237  -2.520353      12.89257  -2.520353      12.89257  ?              ?         26.11194 11.75237  ?        ?         ?              ?        
1 1 1 26 17 14 o 37.59696 13.92608  15.73605       13.89425  15.73605       13.89425  ?              ?         37.59696 13.92608  ?        ?         ?              ?        
1 1 1 26 17 15 o 42.20059 14.78194  22.32774       15.44524  22.32774       15.44524  ?              ?         42.20059 14.78194  ?        ?         ?              ?        
1 1 1 26 17 16 o 29.43013 12.37517  5.428452       12.37558  5.428452       12.37558  ?              ?         29.43013 12.37517  ?        ?         ?              ?        
1 1 1 26 17 17 f 25.77599 11.73743  -2.972723      13.37726  -2.972723      13.37726  ?              ?         25.77599 11.73743  ?        ?         ?              ?        
1 1 1 26 17 18 o 26.24648 11.65901  0.3231221      12.31095  0.3231221      12.31095  ?              ?         26.24648 11.65901  ?        ?         ?              ?        
1 1 1 26 17 19 o 31.24823 12.98655  9.435166       13.37726  9.435166       13.37726  ?              ?         31.24823 12.98655  ?        ?         ?              ?        
1 1 1 26 18 0  o 26.87730 16.53859  8.950483       16.86698  8.950483       16.86698  8.950483       16.86698  26.87730 16.53859  26.87730 16.53859  0.000000       0.000000 
1 1 1 26 18 1  o 20.65398 9.950543  -15.96223      12.18170  -15.96223      12.18170  ?              ?         20.65398 9.950543  ?        ?         ?              ?        
1 1 1 26 18 2  o 82.83727 5.447204  73.25179       6.155477  52.02267       12.31095  94.48091       12.31095  70.02351 8.790586  95.65102 6.435349  -25.62751      10.89441 
1 1 1 26 18 3  o 63.22153 9.455260  42.84600       11.95552  42.84600       11.95552  ?              ?         63.22153 9.455260  ?        ?         ?              ?        
1 1 1 26 18 4  o 71.27844 5.610638  53.44440       5.654637  54.57533       11.30927  52.31347       11.30927  72.07176 7.845844  70.48513 8.022454  1.586632       11.22128 
1 1 1 26 18 5  o 45.89605 12.72885  24.75116       12.08477  24.75116       12.08477  ?              ?         45.89605 12.72885  ?        ?         ?              ?        
1 1 1 26 18 6  o 83.99168 4.898100  73.89803       5.751574  86.24129       11.50315  61.55477       11.50315  91.33959 6.296912  76.64378 7.504294  14.69582       9.796200 
1 1 1 26 18 7  o 76.37112 5.342100  61.19933       5.767730  59.42216       11.53546  62.97650       11.53546  75.20762 7.669077  77.53463 7.438909  -2.327011      10.68420 
1 1 1 26 18 8  o 38.98994 13.48912  17.22241       12.82795  17.22241       12.82795  ?              ?         38.98994 13.48912  ?        ?         ?              ?        
1 1 1 26 18 9  o 121.2983 4.194292  151.8836       7.189467  158.5237       14.37893  145.2434       14.37893  124.0355 5.796300  118.5612 6.063928  5.474228       8.388583 
1 1 1 26 18 10 o 82.17262 8.002101  71.63618       13.15107  71.63618       13.15107  ?              ?         82.17262 8.002101  ?        ?         ?              ?        
1 1 1 26 18 11 o 98.72223 4.658484  101.8966       6.478599  111.8326       12.95720  91.96056       12.95720  103.7545 6.244160  93.68992 6.914937  10.06462       9.316967 
1 1 1 26 18 12 o 32.41365 13.33047  7.948804       13.89425  7.948804       13.89425  ?              ?         32.41365 13.33047  ?        ?         ?              ?        
1 1 1 26 18 13 o 37.72672 14.12837  16.02686       14.37893  16.02686       14.37893  ?              ?         37.72672 14.12837  ?        ?         ?              ?        
1 1 1 26 18 14 o 40.47086 14.72053  20.29207       15.44524  20.29207       15.44524  ?              ?         40.47086 14.72053  ?        ?         ?              ?        
1 1 1 26 18 15 o 32.71367 13.67318  8.562737       14.96055  8.562737       14.96055  ?              ?         32.71367 13.67318  ?        ?         ?              ?        
1 1 1 26 18 16 o 30.19806 12.47998  7.367185       12.24633  7.367185       12.24633  ?              ?         30.19806 12.47998  ?        ?         ?              ?        
1 1 1 26 18 17 o 27.29959 12.10921  1.357113       13.21570  1.357113       13.21570  ?              ?         27.29959 12.10921  ?        ?         ?              ?        
1 1 1 26 18 18 o 20.96921 10.20236  -16.80235      13.63575  -16.80235      13.63575  ?              ?         20.96921 10.20236  ?        ?         ?              ?        
1 1 1 26 19 0  o 158.4159 6.355478  256.4944       20.06589  256.4944       20.06589  256.4944       20.06589  158.4159 6.355478  158.4159 6.355478  0.000000       0.000000 
1 1 1 26 19 1  o 99.62406 4.268288  102.5590       5.993915  93.28537       11.98783  111.8326       11.98783  94.96976 6.311394  104.2784 5.747995  -9.308594      8.536576 
1 1 1 26 19 2  o 23.33975 10.78611  -6.979438      11.85858  -6.979438      11.85858  ?              ?         23.33975 10.78611  ?        ?         ?              ?        
1 1 1 26 19 3  o 24.62992 11.19961  -4.523710      12.08477  -4.523710      12.08477  ?              ?         24.62992 11.19961  ?        ?         ?              ?        
1 1 1 26 19 4  o 33.40880 13.09856  9.984474       12.73101  9.984474       12.73101  ?              ?         33.40880 13.09856  ?        ?         ?              ?        
1 1 1 26 19 5  o 32.98529 12.76941  10.01679       12.02014  10.01679       12.02014  ?              ?         32.98529 12.76941  ?        ?         ?              ?        
1 1 1 26 19 6  o 45.92830 12.20576  24.81578       11.40621  24.81578       11.40621  ?              ?         45.92830 12.20576  ?        ?         ?              ?        
1 1 1 26 19 7  o 20.73450 10.02346  -16.89929      12.66639  -16.89929      12.66639  ?              ?         20.73450 10.02346  ?        ?         ?              ?        
1 1 1 26 19 8  o 85.31553 8.104989  77.48469       13.82963  77.48469       13.82963  ?              ?         85.31553 8.104989  ?        ?         ?              ?        
1 1 1 26 19 9  o 37.49823 13.79773  15.67142       13.60344  15.67142       13.60344  ?              ?         37.49823 13.79773  ?        ?         ?              ?        
1 1 1 26 19 10 o 42.24238 13.68565  21.64918       13.18338  21.64918       13.18338  ?              ?         42.24238 13.68565  ?        ?         ?              ?        
1 1 1 26 19 11 o 34.40422 13.72103  11.24465       14.18506  11.24465       14.18506  ?              ?         34.40422 13.72103  ?        ?         ?              ?        
1 1 1 26 19 12 o 43.56389 14.04344  24.10491       13.89425  24.10491       13.89425  ?              ?         43.56389 14.04344  ?        ?         ?              ?        
1 1 1 26 19 13 o 80.90366 9.625331  72.76711       15.57449  72.76711       15.57449  ?              ?         80.90366 9.625331  ?        ?         ?              ?        
1 1 1 26 19 14 o 53.81970 14.30884  38.12841       15.67142  38.12841       15.67142  ?              ?         53.81970 14.30884  ?        ?         ?              ?        
1 1 1 26 19 15 o 49.22298 12.78637  30.59967       12.69870  30.59967       12.69870  ?              ?         49.22298 12.78637  ?        ?         ?              ?        
1 1 1 26 19 16 o 23.58519 11.06436  -7.044063      13.28032  -7.044063      13.28032  ?              ?         23.58519 11.06436  ?        ?         ?              ?        
1 1 1 26 19 17 o 41.22916 13.32596  22.55393       12.50483  22.55393       12.50483  ?              ?         41.22916 13.32596  ?        ?         ?              ?        
1 1 1 26 20 0  o 71.55415 13.38241  59.55141       17.25472  59.55141       17.25472  59.55141       17.25472  71.55415 13.38241  71.55415 13.38241  0.000000       0.000000 
1 1 1 26 20 1  o 29.64422 12.37928  5.040706       12.24633  5.040706       12.24633  ?              ?         29.64422 12.37928  ?        ?         ?              ?        
1 1 1 26 20 2  o 72.70324 7.888807  56.02938       11.47084  56.02938       11.47084  ?              ?         72.70324 7.888807  ?        ?         ?              ?        
1 1 1 26 20 3  o 36.27881 13.03817  14.50818       12.08477  14.50818       12.08477  ?              ?         36.27881 13.03817  ?        ?         ?              ?        
1 1 1 26 20 4  o 40.37844 13.50268  19.35502       12.82795  19.35502       12.82795  ?              ?         40.37844 13.50268  ?        ?         ?              ?        
1 1 1 26 20 5  o 56.74048 10.92511  36.86823       11.95552  36.86823       11.95552  ?              ?         56.74048 10.92511  ?        ?         ?              ?        
1 1 1 26 20 6  o 78.83012 8.177442  66.33698       12.89257  66.33698       12.89257  ?              ?         78.83012 8.177442  ?        ?         ?              ?        
1 1 1 26 20 7  o 33.10723 13.26848  9.596727       13.34494  9.596727       13.34494  ?              ?         33.10723 13.26848  ?        ?         ?              ?        
1 1 1 26 20 8  o 77.11303 9.071871  64.62443       13.99119  64.62443       13.99119  ?              ?         77.11303 9.071871  ?        ?         ?              ?        
1 1 1 26 20 9  o 99.40295 7.281409  104.7885       14.47587  104.7885       14.47587  ?              ?         99.40295 7.281409  ?        ?         ?              ?        
1 1 1 26 20 10 o 27.92185 12.45411  -0.1615611     14.18506  -0.1615611     14.18506  ?              ?         27.92185 12.45411  ?        ?         ?              ?        
1 1 1 26 20 11 o 26.27470 12.01204  -4.071339      14.24969  -4.071339      14.24969  ?              ?         26.27470 12.01204  ?        ?         ?              ?        
1 1 1 26 20 12 o 37.01407 13.64655  16.54385       13.31263  16.54385       13.31263  ?              ?         37.01407 13.64655  ?        ?         ?              ?        
1 1 1 26 20 13 f 62.43351 10.40268  44.65548       12.98951  44.65548       12.98951  ?              ?         62.43351 10.40268  ?        ?         ?              ?        
1 1 1 26 20 14 o 35.55646 13.20323  15.63911       12.50483  15.63911       12.50483  ?              ?         35.55646 13.20323  ?        ?         ?              ?        
1 1 1 26 20 15 o 30.97126 13.21777  7.948804       14.47587  7.948804       14.47587  ?              ?         30.97126 13.21777  ?        ?         ?              ?        
1 1 1 26 21 0  f 21.19453 14.42407  -4.297524      17.80403  -4.297524      17.80403  -4.297524      17.80403  21.19453 14.42407  21.19453 14.42407  0.000000       0.000000 
1 1 1 26 21 1  o 128.2610 3.923409  169.8168       7.108687  178.7835       14.21737  160.8502       14.21737  131.7565 5.395321  124.7656 5.697635  6.990929       7.846817 
1 1 1 26 21 2  o 34.03313 13.21444  11.40621       12.89257  11.40621       12.89257  ?              ?         34.03313 13.21444  ?        ?         ?              ?        
1 1 1 26 21 3  o 76.26798 8.558070  62.65338       13.05413  62.65338       13.05413  ?              ?         76.26798 8.558070  ?        ?         ?              ?        
1 1 1 26 21 4  o 91.69049 7.735297  89.53714       14.18506  89.53714       14.18506  ?              ?         91.69049 7.735297  ?        ?         ?              ?        
1 1 1 26 21 5  o 95.88506 7.228415  97.38901       13.86194  97.38901       13.86194  ?              ?         95.88506 7.228415  ?        ?         ?              ?        
1 1 1 26 21 6  o 84.56964 8.596759  77.74319       14.54050  77.74319       14.54050  ?              ?         84.56964 8.596759  ?        ?         ?              ?        
1 1 1 26 21 7  o 34.13395 13.51403  11.72933       13.66807  11.72933       13.66807  ?              ?         34.13395 13.51403  ?        ?         ?              ?        
1 1 1 26 21 8  o 72.55652 10.06465  59.09903       14.60512  59.09903       14.60512  ?              ?         72.55652 10.06465  ?        ?         ?              ?        
1 1 1 26 21 9  o 73.58765 9.747985  60.77928       14.34662  60.77928       14.34662  ?              ?         73.58765 9.747985  ?        ?         ?              ?        
1 1 1 26 21 10 o 29.89671 13.10313  3.683592       14.96055  3.683592       14.96055  ?              ?         29.89671 13.10313  ?        ?         ?              ?        
1 1 1 26 21 11 o 36.09578 14.02983  15.15443       14.54050  15.15443       14.54050  ?              ?         36.09578 14.02983  ?        ?         ?              ?        
1 1 1 26 21 12 o 89.85125 8.738741  90.40958       15.70374  90.40958       15.70374  ?              ?         89.85125 8.738741  ?        ?         ?              ?        
1 1 1 26 21 13 o 39.26750 14.94954  21.39068       16.28536  21.39068       16.28536  ?              ?         39.26750 14.94954  ?        ?         ?              ?        
1 1 1 26 22 0  o 30.38844 16.92594  16.12379       15.05749  16.12379       15.05749  16.12379       15.05749  30.38844 16.92594  30.38844 16.92594  0.000000       0.000000 
1 1 1 26 22 1  o 35.55586 13.47570  14.05581       13.18338  14.05581       13.18338  ?              ?         35.55586 13.47570  ?        ?         ?              ?        
1 1 1 26 22 2  o 49.57786 13.49189  31.05204       13.73269  31.05204       13.73269  ?              ?         49.57786 13.49189  ?        ?         ?              ?        
1 1 1 26 22 3  o 65.55016 10.40101  48.62989       13.63575  48.62989       13.63575  ?              ?         65.55016 10.40101  ?        ?         ?              ?        
1 1 1 26 22 4  o 53.86094 12.97342  36.15736       13.82963  36.15736       13.82963  ?              ?         53.86094 12.97342  ?        ?         ?              ?        
1 1 1 26 22 5  o 48.18885 13.86817  30.14730       14.08813  30.14730       14.08813  ?              ?         48.18885 13.86817  ?        ?         ?              ?        
1 1 1 26 22 6  o 93.93060 8.152822  96.06421       15.31599  96.06421       15.31599  ?              ?         93.93060 8.152822  ?        ?         ?              ?        
1 1 1 26 22 7  o 33.78050 13.75204  11.30927       14.63743  11.30927       14.63743  ?              ?         33.78050 13.75204  ?        ?         ?              ?        
1 1 1 26 22 8  o 27.73412 12.57952  -1.227864      15.05749  -1.227864      15.05749  ?              ?         27.73412 12.57952  ?        ?         ?              ?        
1 1 1 26 22 9  o 29.02003 12.77436  3.554343       14.34662  3.554343       14.34662  ?              ?         29.02003 12.77436  ?        ?         ?              ?        
1 1 1 26 22 10 o 30.97699 13.48787  7.011751       15.63911  7.011751       15.63911  ?              ?         30.97699 13.48787  ?        ?         ?              ?        
1 1 1 26 22 11 o 62.62373 13.36973  51.21486       16.25304  51.21486       16.25304  ?              ?         62.62373 13.36973  ?        ?         ?              ?        
1 1 1 26 23 1  o 59.08966 11.59608  42.03819       13.21570  42.03819       13.21570  ?              ?         59.08966 11.59608  ?        ?         ?              ?        
1 1 1 26 23 2  o 43.13264 13.78552  24.29879       13.40957  24.29879       13.40957  ?              ?         43.13264 13.78552  ?        ?         ?              ?        
1 1 1 26 23 3  o 38.69159 14.53859  18.99958       15.25136  18.99958       15.25136  ?              ?         38.69159 14.53859  ?        ?         ?              ?        
1 1 1 26 23 4  o 90.79595 8.327528  90.76501       15.12212  90.76501       15.12212  ?              ?         90.79595 8.327528  ?        ?         ?              ?        
1 1 1 26 23 5  o 55.77946 13.92980  41.68275       15.50986  41.68275       15.50986  ?              ?         55.77946 13.92980  ?        ?         ?              ?        
1 1 1 26 23 6  o 38.76982 14.19335  20.42132       14.37893  20.42132       14.37893  ?              ?         38.76982 14.19335  ?        ?         ?              ?        
1 1 1 26 23 7  o 32.57435 13.35238  11.27696       13.89425  11.27696       13.89425  ?              ?         32.57435 13.35238  ?        ?         ?              ?        
1 1 1 26 23 8  f 44.34628 13.86381  26.75451       13.63575  26.75451       13.63575  ?              ?         44.34628 13.86381  ?        ?         ?              ?        
1 1 1 26 24 1  o 25.17177 11.90198  -9.370542      15.99454  -9.370542      15.99454  ?              ?         25.17177 11.90198  ?        ?         ?              ?        
1 1 1 26 24 2  o 33.70217 13.70089  12.37558       14.50818  12.37558       14.50818  ?              ?         33.70217 13.70089  ?        ?         ?              ?        
1 1 1 26 24 3  o 44.15954 14.62911  27.10995       15.05749  27.10995       15.05749  ?              ?         44.15954 14.62911  ?        ?         ?              ?        
1 1 1 27 0  1  o 51.39313 13.37852  31.73059       11.85858  31.73059       11.85858  31.73059       11.85858  51.39313 13.37852  51.39313 13.37852  0.000000       0.000000 
1 1 1 27 0  2  f 230.6967 3.608614  533.6362       16.64079  533.6362       16.64079  533.6362       16.64079  230.6967 3.608614  230.6967 3.608614  0.000000       0.000000 
1 1 1 27 0  3  o 63.29219 10.01990  42.84600       11.92321  42.84600       11.92321  42.84600       11.92321  63.29219 10.01990  63.29219 10.01990  0.000000       0.000000 
1 1 1 27 0  4  o 141.4355 4.740781  201.4020       13.37726  201.4020       13.37726  201.4020       13.37726  141.4355 4.740781  141.4355 4.740781  0.000000       0.000000 
1 1 1 27 0  5  o 111.3052 5.559762  125.4037       12.31095  125.4037       12.31095  125.4037       12.31095  111.3052 5.559762  111.3052 5.559762  0.000000       0.000000 
1 1 1 27 0  6  o 155.4449 4.404243  242.9555       13.66807  242.9555       13.66807  242.9555       13.66807  155.4449 4.404243  155.4449 4.404243  0.000000       0.000000 
1 1 1 27 0  7  o 18.17981 12.33037  -4.911457      12.86026  -4.911457      12.86026  -4.911457      12.86026  18.17981 12.33037  18.17981 12.33037  0.000000       0.000000 
1 1 1 27 0  8  o 25.10773 14.91697  7.884180       12.79564  7.884180       12.79564  7.884180       12.79564  25.10773 14.91697  25.10773 14.91697  0.000000       0.000000 
1 1 1 27 0  9  o 137.4745 4.689278  190.4482       12.86026  190.4482       12.86026  190.4482       12.86026  137.4745 4.689278  137.4745 4.689278  0.000000       0.000000 
1 1 1 27 0  10 o 44.15717 16.12934  26.81914       13.08645  26.81914       13.08645  26.81914       13.08645  44.15717 16.12934  44.15717 16.12934  0.000000       0.000000 
1 1 1 27 0  11 o 178.6373 4.773777  321.3127       17.02854  321.3127       17.02854  321.3127       17.02854  178.6373 4.773777  178.6373 4.773777  0.000000       0.000000 
1 1 1 27 0  12 o 94.55889 6.960840  91.83131       13.02182  91.83131       13.02182  91.83131       13.02182  94.55889 6.960840  94.55889 6.960840  0.000000       0.000000 
1 1 1 27 0  13 o 23.83480 15.35830  2.649601       16.34998  2.649601       16.34998  2.649601       16.34998  23.83480 15.35830  23.83480 15.35830  0.000000       0.000000 
1 1 1 27 0  14 o 35.77401 18.15559  20.58288       16.05917  20.58288       16.05917  20.58288       16.05917  35.77401 18.15559  35.77401 18.15559  0.000000       0.000000 
1 1 1 27 0  15 o 28.03066 16.80388  10.37222       16.47923  10.37222       16.47923  10.37222       16.47923  28.03066 16.80388  28.03066 16.80388  0.000000       0.000000 
1 1 1 27 0  16 o 120.3058 8.339996  149.9287       19.87201  149.9287       19.87201  149.9287       19.87201  120.3058 8.339996  120.3058 8.339996  0.000000       0.000000 
1 1 1 27 0  17 o 25.59882 16.65167  2.778851       19.87201  2.778851       19.87201  2.778851       19.87201  25.59882 16.65167  25.59882 16.65167  0.000000       0.000000 
1 1 1 27 0  18 o 17.77817 12.74148  -21.64918      18.96727  -21.64918      18.96727  -21.64918      18.96727  17.77817 12.74148  17.77817 12.74148  0.000000       0.000000 
1 1 1 27 0  19 o 44.63176 21.32981  34.05708       21.68149  34.05708       21.68149  34.05708       21.68149  44.63176 21.32981  44.63176 21.32981  0.000000       0.000000 
1 1 1 27 0  20 o 34.74384 20.27864  20.45363       22.97398  20.45363       22.97398  20.45363       22.97398  34.74384 20.27864  34.74384 20.27864  0.000000       0.000000 
1 1 1 27 0  21 o 26.53922 17.75415  0.1292489      25.10659  0.1292489      25.10659  0.1292489      25.10659  26.53922 17.75415  26.53922 17.75415  0.000000       0.000000 
1 1 1 27 0  23 o 24.55544 15.88828  4.782208       17.77172  4.782208       17.77172  4.782208       17.77172  24.55544 15.88828  24.55544 15.88828  0.000000       0.000000 
1 1 1 27 0  24 o 35.68417 18.91104  23.39404       17.93328  23.39404       17.93328  23.39404       17.93328  35.68417 18.91104  35.68417 18.91104  0.000000       0.000000 
1 1 1 27 1  0  o 167.6530 4.420382  282.4734       14.79899  282.4734       14.79899  282.4734       14.79899  167.6530 4.420382  167.6530 4.420382  0.000000       0.000000 
1 1 1 27 1  1  o 154.6295 2.269770  239.9505       4.959925  250.4520       9.919850  229.4490       9.919850  158.0252 3.138692  151.2338 3.279640  6.791382       4.539541 
1 1 1 27 1  2  o 257.2423 1.781165  663.0790       6.478599  677.7810       12.95720  648.3769       12.95720  260.0999 2.490812  254.3847 2.546772  5.715256       3.562330 
1 1 1 27 1  3  o 167.6672 2.089901  282.3118       4.943769  259.9518       9.887537  304.6719       9.887537  160.9992 3.070679  174.3351 2.835784  -13.33597      4.179802 
1 1 1 27 1  4  o 116.4259 2.883876  136.5191       4.733739  124.2405       9.467479  148.7977       9.467479  111.1528 4.258770  121.6991 3.889709  -10.54631      5.767751 
1 1 1 27 1  5  o 117.9632 2.810718  139.9119       4.685271  133.5141       9.370542  146.3097       9.370542  115.2515 4.065259  120.6750 3.882553  -5.423569      5.621437 
1 1 1 27 1  6  o 145.0125 2.349347  211.1280       4.814519  201.8867       9.629039  220.3693       9.629039  141.8261 3.394665  148.1988 3.248689  -6.372757      4.698695 
1 1 1 27 1  7  o 94.90120 3.492590  91.44356       4.636803  106.7596       9.273605  76.12758       9.273605  102.9706 4.503034  86.83176 5.339985  16.13888       6.985180 
1 1 1 27 1  8  f 44.21987 7.430372  21.26143       4.669115  14.76668       9.338230  27.75619       9.338230  37.35331 11.43203  51.08644 9.494756  -13.73314      14.86074 
1 1 1 27 1  9  o 50.57475 6.982140  27.20688       4.879144  32.31221       9.758288  22.10155       9.758288  56.03021 8.708060  45.11929 10.91654  10.91092       13.96428 
1 1 1 27 1  10 o 80.81634 4.541455  66.40160       5.186110  63.29962       10.37222  69.50358       10.37222  78.89719 6.573251  82.73549 6.268302  -3.838303      9.082910 
1 1 1 27 1  11 o 32.28652 8.229862  9.532103       4.830676  11.14771       9.661352  7.916492       9.661352  33.74533 11.70336  30.82771 11.57385  2.917612       16.45972 
1 1 1 27 1  12 o 26.14641 8.026153  -1.179396      5.590013  2.908099       11.18003  -5.266891      11.18003  28.41807 11.84514  23.87476 10.83371  4.543312       16.05231 
1 1 1 27 1  13 o 65.92825 5.899169  45.01091       5.493076  47.56358       10.98615  42.45825       10.98615  67.86420 8.094218  63.99232 8.583962  3.871880       11.79834 
1 1 1 27 1  14 o 110.2407 3.589996  123.7235       5.557701  107.0827       11.11540  140.3643       11.11540  102.6933 5.411944  117.7882 4.718385  -15.09495      7.179993 
1 1 1 27 1  15 o 110.2545 4.064250  124.0789       6.317038  112.8989       12.63408  135.2589       12.63408  105.1843 6.005682  115.3246 5.477617  -10.14021      8.128500 
1 1 1 27 1  16 o 80.00832 5.228288  66.24004       5.913135  64.04280       11.82627  68.43727       11.82627  78.63519 7.519706  81.38145 7.265950  -2.746262      10.45658 
1 1 1 27 1  17 o 89.04662 5.319770  82.28305       6.688628  77.12925       13.37726  87.43685       13.37726  86.15274 7.763687  91.94050 7.274954  -5.787758      10.63954 
1 1 1 27 1  18 o 39.50883 14.07497  16.73773       14.05581  16.73773       14.05581  ?              ?         39.50883 14.07497  ?        ?         ?              ?        
1 1 1 27 1  19 o 45.11980 13.61806  24.04029       13.31263  24.04029       13.31263  ?              ?         45.11980 13.61806  ?        ?         ?              ?        
1 1 1 27 1  20 o 86.57643 9.218579  80.42509       15.96223  80.42509       15.96223  ?              ?         86.57643 9.218579  ?        ?         ?              ?        
1 1 1 27 1  21 o 81.02261 10.56833  72.41167       17.12547  72.41167       17.12547  ?              ?         81.02261 10.56833  ?        ?         ?              ?        
1 1 1 27 1  22 o 40.03735 16.71027  15.25136       22.29543  15.25136       22.29543  ?              ?         40.03735 16.71027  ?        ?         ?              ?        
1 1 1 27 1  23 o 91.82959 7.406894  89.47252       13.60344  89.47252       13.60344  ?              ?         91.82959 7.406894  ?        ?         ?              ?        
1 1 1 27 1  24 o 67.58350 9.896836  51.15023       13.37726  51.15023       13.37726  ?              ?         67.58350 9.896836  ?        ?         ?              ?        
1 1 1 27 1  25 o 24.95800 11.64969  -6.947125      14.28200  -6.947125      14.28200  ?              ?         24.95800 11.64969  ?        ?         ?              ?        
1 1 1 27 1  26 o 87.66237 9.085952  87.24298       15.92992  87.24298       15.92992  ?              ?         87.66237 9.085952  ?        ?         ?              ?        
1 1 1 27 2  0  o 50.71363 15.00342  32.27990       13.21570  32.27990       13.21570  32.27990       13.21570  50.71363 15.00342  50.71363 15.00342  0.000000       0.000000 
1 1 1 27 2  1  o 64.35459 5.218838  42.18359       4.733739  46.10952       9.467479  38.25766       9.467479  67.40482 7.022849  61.30436 7.721701  6.100464       10.43768 
1 1 1 27 2  2  o 260.9891 1.855948  682.5793       6.850189  683.9203       13.70038  681.2384       13.70038  261.2460 2.622123  260.7322 2.627290  0.5137939      3.711897 
1 1 1 27 2  3  o 68.92212 4.755877  49.22766       4.475242  63.75200       8.950483  34.70332       8.950483  79.45890 5.632147  58.38534 7.665009  21.07356       9.511753 
1 1 1 27 2  4  o 109.8504 2.732823  121.7686       4.216744  105.5317       8.433488  138.0055       8.433488  102.4599 4.115506  117.2408 3.596651  -14.78092      5.465646 
1 1 1 27 2  5  o 132.9558 2.423098  177.4264       4.556022  178.6219       9.112044  176.2308       9.112044  133.4054 3.415171  132.5062 3.438347  0.8992157      4.846196 
1 1 1 27 2  6  o 151.9090 2.559454  232.3410       5.476921  208.7046       10.95384  255.9774       10.95384  144.1292 3.800007  159.6888 3.429746  -15.55957      5.118907 
1 1 1 27 2  7  o 134.0337 2.718661  180.9322       5.137642  164.7600       10.27528  197.1045       10.27528  128.0008 4.013759  140.0666 3.668000  -12.06583      5.437323 
1 1 1 27 2  8  f 28.14865 7.966285  4.475242       4.830676  2.778851       9.661352  6.171633       9.661352  26.86355 11.09235  29.43376 11.43706  -2.570202      15.93257 
1 1 1 27 2  9  f 85.03194 3.902678  74.36657       4.572178  55.31851       9.144357  93.41461       9.144357  73.83141 6.192728  96.23247 4.751180  -22.40105      7.805357 
1 1 1 27 2  10 o 147.9947 2.368511  220.3855       4.943769  201.7575       9.887537  239.0134       9.887537  141.7012 3.488868  154.2881 3.204244  -12.58693      4.737022 
1 1 1 27 2  11 o 150.6062 2.571759  228.1242       5.476921  224.0852       10.95384  232.1633       10.95384  149.2653 3.669254  151.9471 3.604492  -2.681839      5.143518 
1 1 1 27 2  12 o 35.53081 8.383915  11.71318       5.379983  3.134285       10.75997  20.29207       10.75997  28.12660 11.66549  42.93502 12.04476  -14.80842      16.76783 
1 1 1 27 2  13 o 124.2242 3.238745  156.0034       5.686950  161.6580       11.37390  150.3487       11.37390  126.5002 4.495605  121.9483 4.663412  4.551941       6.477490 
1 1 1 27 2  14 o 85.83395 4.869439  76.75767       5.751574  56.90181       11.50315  96.61352       11.50315  74.26752 7.744400  97.40039 5.905083  -23.13287      9.738877 
1 1 1 27 2  15 o 54.11779 10.77125  32.15065       11.24465  32.15065       11.24465  ?              ?         54.11779 10.77125  ?        ?         ?              ?        
1 1 1 27 2  16 o 65.83265 9.890094  46.01259       13.02182  46.01259       13.02182  ?              ?         65.83265 9.890094  ?        ?         ?              ?        
1 1 1 27 2  17 o 37.00900 13.85661  13.24801       13.82963  13.24801       13.82963  ?              ?         37.00900 13.85661  ?        ?         ?              ?        
1 1 1 27 2  18 o 28.96949 12.58832  0.8078053      13.57113  0.8078053      13.57113  ?              ?         28.96949 12.58832  ?        ?         ?              ?        
1 1 1 27 2  19 o 114.0329 4.418196  134.1765       7.124843  135.4205       14.24969  132.9324       14.24969  114.5784 6.218314  113.4874 6.278090  1.090927       8.836392 
1 1 1 27 2  20 o 105.7826 8.018292  118.1011       16.96391  118.1011       16.96391  ?              ?         105.7826 8.018292  ?        ?         ?              ?        
1 1 1 27 2  21 o 66.54961 13.50712  52.92741       17.35166  52.92741       17.35166  ?              ?         66.54961 13.50712  ?        ?         ?              ?        
1 1 1 27 2  22 o 39.44073 16.01711  15.76836       19.80739  15.76836       19.80739  ?              ?         39.44073 16.01711  ?        ?         ?              ?        
1 1 1 27 2  23 o 25.42617 11.38471  -1.550986      11.95552  -1.550986      11.95552  ?              ?         25.42617 11.38471  ?        ?         ?              ?        
1 1 1 27 2  24 f 50.85064 11.43064  30.89048       11.34159  30.89048       11.34159  ?              ?         50.85064 11.43064  ?        ?         ?              ?        
1 1 1 27 2  25 o 39.52992 14.00273  20.00126       13.89425  20.00126       13.89425  ?              ?         39.52992 14.00273  ?        ?         ?              ?        
1 1 1 27 2  26 o 51.56470 14.35942  36.90055       15.34830  36.90055       15.34830  ?              ?         51.56470 14.35942  ?        ?         ?              ?        
1 1 1 27 3  0  o 39.75387 16.88382  23.13554       13.53882  23.13554       13.53882  23.13554       13.53882  39.75387 16.88382  39.75387 16.88382  0.000000       0.000000 
1 1 1 27 3  1  o 90.10390 3.764688  82.05687       4.782208  89.47252       9.564416  74.64121       9.564416  94.21896 5.075632  85.98885 5.561428  8.230118       7.529377 
1 1 1 27 3  2  o 93.37080 3.634996  88.09925       4.782208  79.45573       9.564416  96.74277       9.564416  88.74220 5.388877  97.99940 4.879834  -9.257195      7.269991 
1 1 1 27 3  3  o 199.9211 1.931654  400.6391       5.460764  393.6597       10.92153  407.6186       10.92153  198.1756 2.755518  201.6667 2.707817  -3.491089      3.863309 
1 1 1 27 3  4  o 96.53587 3.361766  93.86698       4.588334  91.37894       9.176668  96.35503       9.176668  95.24721 4.817290  97.82454 4.690372  -2.577332      6.723531 
1 1 1 27 3  5  o 33.71203 7.533597  10.09757       4.572178  19.45195       9.144357  0.7431809      9.144357  42.51418 10.74376  24.90989 10.56371  17.60429       15.06719 
1 1 1 27 3  6  o 90.00064 3.670723  81.76606       4.669115  78.42174       9.338230  85.11037       9.338230  88.14270 5.297223  91.85858 5.082938  -3.715881      7.341446 
1 1 1 27 3  7  o 218.4122 1.925218  478.3823       5.945447  467.3316       11.89089  489.4331       11.89089  215.8824 2.754021  220.9420 2.690953  -5.059586      3.850437 
1 1 1 27 3  8  o 117.4103 3.075272  139.1526       5.089174  126.1146       10.17835  152.1905       10.17835  111.8580 4.549675  122.9626 4.138798  -11.10464      6.150544 
1 1 1 27 3  9  o 62.65820 6.361651  43.63765       4.992237  22.36005       9.984474  64.91524       9.984474  45.34758 11.08651  79.96882 6.242729  -34.62124      12.72330 
1 1 1 27 3  10 o 97.50929 3.791352  96.67815       5.186110  82.71927       10.37222  110.6370       10.37222  90.35158 5.739922  104.6670 4.954866  -14.31543      7.582705 
1 1 1 27 3  11 o 78.72678 4.587488  63.26731       5.089174  69.34201       10.17835  57.19262       10.17835  82.58487 6.162356  74.86869 6.797466  7.716179       9.174975 
1 1 1 27 3  12 f 161.3880 2.463532  262.4721       5.606169  239.4012       11.21234  285.5430       11.21234  154.2403 3.634697  168.5357 3.326400  -14.29532      4.927064 
1 1 1 27 3  13 o 33.11351 8.490534  9.984474       5.218422  6.365506       10.43684  13.60344       10.43684  30.01863 11.83294  36.20839 12.17941  -6.189766      16.98107 
1 1 1 27 3  14 o 19.30810 9.350597  -17.31935      11.21234  -17.31935      11.21234  ?              ?         19.30810 9.350597  ?        ?         ?              ?        
1 1 1 27 3  15 o 56.46461 11.61432  35.47881       12.66639  35.47881       12.66639  ?              ?         56.46461 11.61432  ?        ?         ?              ?        
1 1 1 27 3  16 o 57.16610 12.09971  36.77130       13.40957  36.77130       13.40957  ?              ?         57.16610 12.09971  ?        ?         ?              ?        
1 1 1 27 3  17 o 57.70918 12.21661  37.74067       13.66807  37.74067       13.66807  ?              ?         57.70918 12.21661  ?        ?         ?              ?        
1 1 1 27 3  18 o 67.06132 10.02208  48.24214       13.44188  48.24214       13.44188  ?              ?         67.06132 10.02208  ?        ?         ?              ?        
1 1 1 27 3  19 o 60.40681 11.89758  41.74738       13.86194  41.74738       13.86194  ?              ?         60.40681 11.89758  ?        ?         ?              ?        
1 1 1 27 3  20 o 69.00733 11.05054  52.66891       15.25136  52.66891       15.25136  ?              ?         69.00733 11.05054  ?        ?         ?              ?        
1 1 1 27 3  21 o 69.43858 14.46025  59.00210       19.41964  59.00210       19.41964  ?              ?         69.43858 14.46025  ?        ?         ?              ?        
1 1 1 27 3  22 o 68.20605 8.977450  50.31011       12.24633  50.31011       12.24633  ?              ?         68.20605 8.977450  ?        ?         ?              ?        
1 1 1 27 3  23 o 68.47116 12.29120  55.99707       16.22073  55.99707       16.22073  ?              ?         68.47116 12.29120  ?        ?         ?              ?        
1 1 1 27 3  24 o 32.37168 13.07990  9.790600       13.11876  9.790600       13.11876  ?              ?         32.37168 13.07990  ?        ?         ?              ?        
1 1 1 27 3  25 o 27.31667 12.30294  -0.3877466     14.15275  -0.3877466     14.15275  ?              ?         27.31667 12.30294  ?        ?         ?              ?        
1 1 1 27 3  26 o 20.44220 10.06859  -22.87705      14.54050  -22.87705      14.54050  ?              ?         20.44220 10.06859  ?        ?         ?              ?        
1 1 1 27 4  0  o 130.4865 5.230816  171.8040       13.60344  171.8040       13.60344  171.8040       13.60344  130.4865 5.230816  130.4865 5.230816  0.000000       0.000000 
1 1 1 27 4  1  o 131.2384 2.592290  173.2581       4.798364  187.8309       9.596727  158.6853       9.596727  136.7904 3.507822  125.6863 3.817730  11.10407       5.184580 
1 1 1 27 4  2  o 115.6184 3.089518  134.6612       5.040706  144.8233       10.08141  124.4990       10.08141  120.0131 4.200129  111.2237 4.532043  8.789421       6.179037 
1 1 1 27 4  3  o 63.12247 4.764740  40.43874       4.249056  38.35460       8.498112  42.52287       8.498112  61.47160 6.912227  64.77334 6.559885  -3.301743      9.529479 
1 1 1 27 4  4  o 94.46339 3.348296  90.05414       4.459085  81.91146       8.918171  98.19681       8.918171  90.15343 4.946107  98.77336 4.514462  -8.619926      6.696592 
1 1 1 27 4  5  o 113.0869 2.843507  128.7157       4.539866  137.3269       9.079732  120.1045       9.079732  116.8942 3.883738  109.2796 4.154359  7.614662       5.687013 
1 1 1 27 4  6  o 165.8675 2.184320  276.7057       5.105330  249.7088       10.21066  303.7025       10.21066  157.7294 3.236764  174.0056 2.934004  -16.27617      4.368641 
1 1 1 27 4  7  o 52.69724 6.555828  29.32333       4.733739  24.39572       9.467479  34.25095       9.467479  47.59834 10.23878  57.79613 8.190409  -10.19780      13.11166 
1 1 1 27 4  8  o 83.72467 4.194339  71.99162       4.862988  55.41545       9.725976  88.56778       9.725976  73.82545 6.587143  93.62389 5.194175  -19.79843      8.388678 
1 1 1 27 4  9  o 78.54241 4.598885  62.73416       5.105330  65.14143       10.21066  60.32690       10.21066  80.07487 6.375695  77.00995 6.629442  3.064926       9.197770 
1 1 1 27 4  10 o 70.78929 5.195022  52.21654       5.040706  37.77298       10.08141  66.66010       10.08141  60.58750 8.319712  80.99109 6.223778  -20.40359      10.39004 
1 1 1 27 4  11 o 81.99989 4.622622  69.55205       5.234579  52.63659       10.46916  86.46749       10.46916  71.68559 7.302136  92.31420 5.670394  -20.62862      9.245245 
1 1 1 27 4  12 o 174.0793 2.421593  304.7849       5.961604  304.5426       11.92321  305.0273       11.92321  174.0096 3.426019  174.1488 3.423280  -0.1392059     4.843187 
1 1 1 27 4  13 o 38.50828 12.92932  15.63911       11.76165  15.63911       11.76165  ?              ?         38.50828 12.92932  ?        ?         ?              ?        
1 1 1 27 4  14 o 51.31164 12.57992  29.63030       12.82795  29.63030       12.82795  ?              ?         51.31164 12.57992  ?        ?         ?              ?        
1 1 1 27 4  15 o 39.32217 12.76845  16.96391       11.47084  16.96391       11.47084  ?              ?         39.32217 12.76845  ?        ?         ?              ?        
1 1 1 27 4  16 o 112.0525 4.419302  129.0873       6.963282  113.6097       13.92656  144.5648       13.92656  105.1462 6.622478  118.9589 5.853518  -13.81276      8.838603 
1 1 1 27 4  17 o 46.55486 13.46474  25.13890       13.24801  25.13890       13.24801  ?              ?         46.55486 13.46474  ?        ?         ?              ?        
1 1 1 27 4  18 o 34.28876 13.69584  9.435166       14.15275  9.435166       14.15275  ?              ?         34.28876 13.69584  ?        ?         ?              ?        
1 1 1 27 4  19 o 40.47510 14.42577  18.48259       14.76668  18.48259       14.76668  ?              ?         40.47510 14.42577  ?        ?         ?              ?        
1 1 1 27 4  20 o 34.90858 14.28174  9.532103       15.86530  9.532103       15.86530  ?              ?         34.90858 14.28174  ?        ?         ?              ?        
1 1 1 27 4  21 o 85.76082 10.47424  81.39446       17.96559  81.39446       17.96559  ?              ?         85.76082 10.47424  ?        ?         ?              ?        
1 1 1 27 4  22 o 71.31214 10.12700  56.15863       14.44356  56.15863       14.44356  ?              ?         71.31214 10.12700  ?        ?         ?              ?        
1 1 1 27 4  23 o 31.35848 13.81399  3.328158       16.80235  3.328158       16.80235  ?              ?         31.35848 13.81399  ?        ?         ?              ?        
1 1 1 27 4  24 f 77.35069 8.918677  66.11079       13.79731  66.11079       13.79731  ?              ?         77.35069 8.918677  ?        ?         ?              ?        
1 1 1 27 4  25 o 66.98712 10.51555  52.28116       14.08813  52.28116       14.08813  ?              ?         66.98712 10.51555  ?        ?         ?              ?        
1 1 1 27 4  26 o 27.41751 12.07408  2.488041       12.82795  2.488041       12.82795  ?              ?         27.41751 12.07408  ?        ?         ?              ?        
1 1 1 27 5  0  o 123.8064 5.147696  154.7109       12.69870  154.7109       12.69870  154.7109       12.69870  123.8064 5.147696  123.8064 5.147696  0.000000       0.000000 
1 1 1 27 5  1  f 45.29395 6.058461  22.58624       4.345993  45.10785       8.691985  0.6462443E-01  8.691985  66.71555 6.514212  23.87235 10.21689  42.84321       12.11692 
1 1 1 27 5  2  o 113.1731 2.943955  129.2650       4.685271  113.5451       9.370542  144.9849       9.370542  106.2281 4.410577  120.1182 3.900551  -13.89013      5.887910 
1 1 1 27 5  3  o 41.00161 7.790363  18.07868       4.620646  16.80235       9.241293  19.35502       9.241293  39.61608 11.17823  42.38714 10.85385  -2.771065      15.58073 
1 1 1 27 5  4  o 21.97749 6.950447  -3.473563      4.442930  -1.906421      8.885859  -5.040706      8.885859  22.86019 10.05819  21.09478 9.595189  1.765409       13.90089 
1 1 1 27 5  5  o 72.24445 4.729268  53.81599       4.717583  66.98322       9.435166  40.64877       9.435166  81.35741 5.798591  63.13148 7.472633  18.22594       9.458536 
1 1 1 27 5  6  o 49.42390 6.642551  25.99517       4.475242  25.91439       8.950483  26.07595       8.950483  49.34289 9.407478  49.50490 9.380474  -0.1620140     13.28510 
1 1 1 27 5  7  o 107.3525 3.303669  116.3240       5.008393  123.4650       10.01679  109.1830       10.01679  110.6785 4.525172  104.0266 4.814532  6.651917       6.607337 
1 1 1 27 5  8  o 140.8246 2.771173  200.1096       5.493076  177.9110       10.98615  222.3080       10.98615  132.9430 4.131904  148.7062 3.693912  -15.76323      5.542347 
1 1 1 27 5  9  o 137.2045 2.657516  189.7858       5.137642  208.4138       10.27528  171.1578       10.27528  143.9929 3.567984  130.4160 3.939425  13.57681       5.315033 
1 1 1 27 5  10 o 89.21309 4.082972  80.89363       5.137642  74.18884       10.27528  87.59841       10.27528  85.45535 6.012078  92.97083 5.526080  -7.515480      8.165943 
1 1 1 27 5  11 f 77.76045 4.847671  61.92636       5.315359  67.27403       10.63072  56.57869       10.63072  81.19901 6.546089  74.32190 7.151807  6.877113       9.695341 
1 1 1 27 5  12 o 29.75845 8.160696  4.119807       5.396140  -5.073017      10.79228  13.31263       10.79228  23.41894 10.63156  36.09797 12.38377  -12.67903      16.32139 
1 1 1 27 5  13 o 83.71031 4.846503  72.07240       5.703105  63.20269       11.40621  80.94209       11.40621  78.41246 7.273214  89.00817 6.407396  -10.59571      9.693006 
1 1 1 27 5  14 o 73.21222 5.324759  55.65779       5.460764  64.20437       10.92153  47.11121       10.92153  79.04907 6.908068  67.37537 8.104986  11.67371       10.64952 
1 1 1 27 5  15 f 134.8733 3.253520  184.3735       6.203945  189.4465       12.40789  179.3005       12.40789  136.7540 4.536573  132.9927 4.664878  3.761307       6.507041 
1 1 1 27 5  16 o 68.97739 8.900483  50.01931       12.27864  50.01931       12.27864  ?              ?         68.97739 8.900483  ?        ?         ?              ?        
1 1 1 27 5  17 f 72.90202 10.01695  56.90181       14.60512  56.90181       14.60512  ?              ?         72.90202 10.01695  ?        ?         ?              ?        
1 1 1 27 5  18 o 43.52045 14.51881  22.13387       14.83131  22.13387       14.83131  ?              ?         43.52045 14.51881  ?        ?         ?              ?        
1 1 1 27 5  19 o 37.30161 14.14792  14.21737       14.54050  14.21737       14.54050  ?              ?         37.30161 14.14792  ?        ?         ?              ?        
1 1 1 27 5  20 o 43.88105 15.74217  23.07092       17.61016  23.07092       17.61016  ?              ?         43.88105 15.74217  ?        ?         ?              ?        
1 1 1 27 5  21 o 42.96149 16.45827  22.03693       19.83970  22.03693       19.83970  ?              ?         42.96149 16.45827  ?        ?         ?              ?        
1 1 1 27 5  22 o 50.60260 13.25263  31.37516       13.57113  31.37516       13.57113  ?              ?         50.60260 13.25263  ?        ?         ?              ?        
1 1 1 27 5  23 o 70.49873 10.03759  55.67395       14.15275  55.67395       14.15275  ?              ?         70.49873 10.03759  ?        ?         ?              ?        
1 1 1 27 5  24 o 46.25278 12.78502  27.04532       12.21402  27.04532       12.21402  ?              ?         46.25278 12.78502  ?        ?         ?              ?        
1 1 1 27 5  25 o 27.34173 12.34037  0.4523710      14.31431  0.4523710      14.31431  ?              ?         27.34173 12.34037  ?        ?         ?              ?        
1 1 1 27 6  0  o 18.27906 12.52366  -6.753253      13.82963  -6.753253      13.82963  -6.753253      13.82963  18.27906 12.52366  18.27906 12.52366  0.000000       0.000000 
1 1 1 27 6  1  o 36.22985 8.103705  13.42572       4.749896  17.15779       9.499791  9.693664       9.499791  39.99482 11.34908  32.46489 11.57059  7.529930       16.20741 
1 1 1 27 6  2  o 45.84476 7.080147  22.40852       4.588334  29.01637       9.176668  15.80067       9.176668  53.19265 8.625880  38.49686 11.22979  14.69579       14.16029 
1 1 1 27 6  3  o 99.37257 3.625012  99.73165       5.089174  104.8855       10.17835  94.57786       10.17835  101.9657 4.991063  96.77940 5.258530  5.186340       7.250024 
1 1 1 27 6  4  o 86.61815 3.970256  75.90139       4.862988  74.73815       9.725976  77.06464       9.725976  85.94667 5.658146  87.28963 5.571095  -1.342957      7.940512 
1 1 1 27 6  5  o 104.8674 2.964862  110.7501       4.394461  106.4041       8.788922  115.0961       8.788922  102.7952 4.274965  106.9395 4.109295  -4.144287      5.929725 
1 1 1 27 6  6  o 25.36362 7.402602  0.5654638      4.588334  -5.848510      9.176668  6.979438       9.176668  21.05714 9.632065  29.67010 11.24355  -8.612967      14.80520 
1 1 1 27 6  7  o 85.04675 3.565723  73.30025       4.265213  64.55981       8.530425  82.04071       8.530425  79.90813 5.337645  90.18537 4.729383  -10.27724      7.131446 
1 1 1 27 6  8  o 126.0551 3.010191  160.1070       5.363828  165.6001       10.72766  154.6139       10.72766  128.2339 4.182847  123.8762 4.329989  4.357674       6.020383 
1 1 1 27 6  9  o 135.4894 2.804297  185.0359       5.363828  172.4180       10.72766  197.6538       10.72766  130.8330 4.099752  140.1458 3.827319  -9.312836      5.608595 
1 1 1 27 6  10 o 33.15719 7.786479  9.774444       4.733739  18.22409       9.467479  1.324801       9.467479  40.82858 11.24319  25.48581 10.77532  15.34277       15.57296 
1 1 1 27 6  11 o 50.89479 7.599325  28.30549       5.299203  26.39908       10.59841  30.21192       10.59841  49.02393 11.07048  52.76566 10.41362  -3.741730      15.19865 
1 1 1 27 6  12 o 158.7824 2.550380  254.0548       5.719262  269.1284       11.43852  238.9811       11.43852  163.5291 3.497398  154.0358 3.712944  9.493286       5.100759 
1 1 1 27 6  13 o 61.66218 7.315673  43.28221       5.848510  65.17374       11.69702  21.39068       11.69702  79.57030 7.350118  43.75406 12.65117  35.81624       14.63135 
1 1 1 27 6  14 o 41.45997 12.87998  19.22577       11.79396  19.22577       11.79396  ?              ?         41.45997 12.87998  ?        ?         ?              ?        
1 1 1 27 6  15 o 156.2926 3.163676  247.6408       6.979438  265.0248       13.95888  230.2568       13.95888  161.8540 4.312181  150.7313 4.630385  11.12270       6.327351 
1 1 1 27 6  16 o 76.52125 8.635311  61.52246       13.21570  61.52246       13.21570  ?              ?         76.52125 8.635311  ?        ?         ?              ?        
1 1 1 27 6  17 o 64.71200 10.36096  45.14016       13.40957  45.14016       13.40957  ?              ?         64.71200 10.36096  ?        ?         ?              ?        
1 1 1 27 6  18 o 56.82143 13.10933  37.99916       14.60512  37.99916       14.60512  ?              ?         56.82143 13.10933  ?        ?         ?              ?        
1 1 1 27 6  19 o 34.77627 14.22484  9.338230       15.73605  9.338230       15.73605  ?              ?         34.77627 14.22484  ?        ?         ?              ?        
1 1 1 27 6  20 o 38.50266 14.57710  15.99454       15.41293  15.99454       15.41293  ?              ?         38.50266 14.57710  ?        ?         ?              ?        
1 1 1 27 6  21 o 29.12570 13.24393  -3.554343      16.89929  -3.554343      16.89929  ?              ?         29.12570 13.24393  ?        ?         ?              ?        
1 1 1 27 6  22 o 126.2395 6.322205  166.5048       15.96223  166.5048       15.96223  ?              ?         126.2395 6.322205  ?        ?         ?              ?        
1 1 1 27 6  23 f 25.94960 12.17457  -9.305918      16.09148  -9.305918      16.09148  ?              ?         25.94960 12.17457  ?        ?         ?              ?        
1 1 1 27 6  24 o 37.36704 13.50867  17.12547       12.98951  17.12547       12.98951  ?              ?         37.36704 13.50867  ?        ?         ?              ?        
1 1 1 27 6  25 o 46.43593 13.79428  29.59799       13.73269  29.59799       13.73269  ?              ?         46.43593 13.79428  ?        ?         ?              ?        
1 1 1 27 7  0  o 60.76706 10.47649  40.32565       11.69702  40.32565       11.69702  40.32565       11.69702  60.76706 10.47649  60.76706 10.47649  0.000000       0.000000 
1 1 1 27 7  1  o 33.65969 7.313034  10.37222       4.378305  19.80739       8.756610  0.9370542      8.756610  42.83623 10.32664  24.48315 10.35772  18.35308       14.62607 
1 1 1 27 7  2  o 67.56337 4.992231  46.62652       4.749896  51.47336       9.499791  41.77969       9.499791  71.15025 6.675866  63.97649 7.424438  7.173759       9.984462 
1 1 1 27 7  3  o 40.80133 8.097210  17.56169       5.218422  8.595049       10.43684  26.52833       10.43684  32.09422 12.03333  49.50844 10.83781  -17.41422      16.19442 
1 1 1 27 7  5  o 130.7246 2.599961  172.3533       4.782208  152.4490       9.564416  192.2577       9.564416  123.1115 3.884452  138.3376 3.456910  -15.22614      5.199923 
1 1 1 27 7  6  f 143.4745 2.490502  207.1859       5.040706  223.9883       10.08141  190.3836       10.08141  149.3300 3.375547  137.6190 3.662798  11.71103       4.981005 
1 1 1 27 7  7  o 98.89561 3.882245  99.39238       5.396140  86.82292       10.79228  111.9618       10.79228  92.54071 5.831099  105.2505 5.126948  -12.70982      7.764490 
1 1 1 27 7  8  o 125.5167 3.103756  158.8630       5.509233  157.4574       11.01847  160.2686       11.01847  124.9568 4.408910  126.0766 4.369750  -1.119843      6.207512 
1 1 1 27 7  9  o 73.39520 5.060749  55.15696       5.250735  56.93412       10.50147  53.37978       10.50147  74.60588 7.037964  72.18451 7.274047  2.421371       10.12150 
1 1 1 27 7  10 o 36.66415 8.319142  12.18170       5.606169  0.3554344      11.21234  24.00798       11.21234  26.81516 11.54392  46.51313 11.98209  -19.69798      16.63828 
1 1 1 27 7  11 o 105.3786 3.591083  112.8019       5.331515  101.6542       10.66303  123.9497       10.66303  100.0892 5.326765  110.6679 4.817580  -10.57873      7.182166 
1 1 1 27 7  12 o 53.13279 10.98515  30.98741       11.27696  30.98741       11.27696  ?              ?         53.13279 10.98515  ?        ?         ?              ?        
1 1 1 27 7  13 o 55.91336 10.64101  34.25095       11.47084  34.25095       11.47084  ?              ?         55.91336 10.64101  ?        ?         ?              ?        
1 1 1 27 7  14 f 45.26664 13.30058  23.39404       12.82795  23.39404       12.82795  ?              ?         45.26664 13.30058  ?        ?         ?              ?        
1 1 1 27 7  15 o 100.3101 4.798081  103.6737       6.801721  108.0520       13.60344  99.29543       13.60344  102.4925 6.636312  98.12770 6.931499  4.364784       9.596162 
1 1 1 27 7  16 f 72.54985 8.818514  55.51238       12.79564  55.51238       12.79564  ?              ?         72.54985 8.818514  ?        ?         ?              ?        
1 1 1 27 7  17 o 43.45303 14.40768  22.00462       14.60512  22.00462       14.60512  ?              ?         43.45303 14.40768  ?        ?         ?              ?        
1 1 1 27 7  18 o 80.25164 9.924982  69.79438       15.92992  69.79438       15.92992  ?              ?         80.25164 9.924982  ?        ?         ?              ?        
1 1 1 27 7  19 o 48.52503 14.59900  28.91943       15.31599  28.91943       15.31599  ?              ?         48.52503 14.59900  ?        ?         ?              ?        
1 1 1 27 7  20 o 91.93384 9.946671  92.70374       18.28871  92.70374       18.28871  ?              ?         91.93384 9.946671  ?        ?         ?              ?        
1 1 1 27 7  21 o 107.7626 6.896464  121.7524       14.86362  121.7524       14.86362  ?              ?         107.7626 6.896464  ?        ?         ?              ?        
1 1 1 27 7  22 o 42.39846 14.03633  22.71549       13.86194  22.71549       13.86194  ?              ?         42.39846 14.03633  ?        ?         ?              ?        
1 1 1 27 7  23 f 77.58342 9.204285  66.85397       14.28200  66.85397       14.28200  ?              ?         77.58342 9.204285  ?        ?         ?              ?        
1 1 1 27 7  24 o 131.9178 4.141732  183.3072       7.674151  159.8162       15.34830  206.7982       15.34830  123.0141 6.238431  140.8214 5.449563  -17.80729      8.283463 
1 1 1 27 7  25 o 56.41301 13.59944  42.16744       15.18674  42.16744       15.18674  ?              ?         56.41301 13.59944  ?        ?         ?              ?        
1 1 1 27 8  0  o 20.85072 13.35522  2.035670       12.11708  2.035670       12.11708  2.035670       12.11708  20.85072 13.35522  20.85072 13.35522  0.000000       0.000000 
1 1 1 27 8  1  o 94.65236 3.938286  90.89425       5.250735  100.1356       10.50147  81.65296       10.50147  99.53407 5.275314  89.77065 5.849055  9.763412       7.876572 
1 1 1 27 8  2  o 85.40919 4.121336  74.07575       4.959925  81.26521       9.919850  66.88628       9.919850  89.61803 5.534516  81.20036 6.108254  8.417671       8.242672 
1 1 1 27 8  3  o 62.30020 5.012156  39.59862       4.410617  41.81200       8.821234  37.38523       8.821234  64.07659 6.883352  60.52382 7.287408  3.552776       10.02431 
1 1 1 27 8  4  o 111.2044 3.039920  125.0806       4.749896  141.3336       9.499791  108.8275       9.499791  118.5122 4.007939  103.8967 4.571749  14.61546       6.079841 
1 1 1 27 8  5  o 178.1456 2.200514  318.6792       5.541545  329.3261       11.08309  308.0323       11.08309  181.1338 3.059365  175.1573 3.163753  5.976517       4.401028 
1 1 1 27 8  6  o 104.6346 3.024602  110.3301       4.475242  112.0911       8.950483  108.5690       8.950483  105.4761 4.242895  103.7931 4.311694  1.683014       6.049204 
1 1 1 27 8  7  o 66.62745 5.615747  45.67331       5.283047  42.78137       10.56609  48.56526       10.56609  64.45721 8.196207  68.79768 7.679106  -4.340469      11.23149 
1 1 1 27 8  8  o 46.31475 8.038160  23.68485       5.331515  30.40579       10.66303  16.96391       10.66303  53.01094 10.42893  39.61856 12.23460  13.39238       16.07632 
1 1 1 27 8  9  o 73.92609 5.022580  56.01322       5.250735  55.41545       10.50147  56.61100       10.50147  73.52179 7.141740  74.33040 7.064048  -0.8086090     10.04516 
1 1 1 27 8  10 o 117.7315 3.637777  140.7197       6.042384  129.6689       12.08477  151.7705       12.08477  113.0383 5.345430  122.4247 4.935591  -9.386414      7.275554 
1 1 1 27 8  11 o 32.62717 12.38408  9.047421       11.14771  9.047421       11.14771  ?              ?         32.62717 12.38408  ?        ?         ?              ?        
1 1 1 27 8  12 o 94.00217 4.327360  90.28031       5.751574  88.21235       11.50315  92.34830       11.50315  92.90221 6.190998  95.10213 6.047786  -2.199921      8.654719 
1 1 1 27 8  13 o 49.41878 12.39995  27.75619       12.24633  27.75619       12.24633  ?              ?         49.41878 12.39995  ?        ?         ?              ?        
1 1 1 27 8  14 o 66.83025 6.688179  48.61372       5.929292  62.58876       11.85858  34.63869       11.85858  77.69231 7.631760  55.96820 10.98559  21.72412       13.37636 
1 1 1 27 8  15 o 33.88974 12.88506  10.43684       12.08477  10.43684       12.08477  ?              ?         33.88974 12.88506  ?        ?         ?              ?        
1 1 1 27 8  16 o 35.33379 13.98631  10.56609       14.63743  10.56609       14.63743  ?              ?         35.33379 13.98631  ?        ?         ?              ?        
1 1 1 27 8  17 o 117.9543 4.445503  143.7086       7.415653  143.9186       14.83131  143.4986       14.83131  118.0434 6.282144  117.8653 6.291634  0.1780624      8.891006 
1 1 1 27 8  18 o 23.31326 11.12852  -14.76668      14.37893  -14.76668      14.37893  ?              ?         23.31326 11.12852  ?        ?         ?              ?        
1 1 1 27 8  19 o 31.69076 13.37402  5.557701       14.54050  5.557701       14.54050  ?              ?         31.69076 13.37402  ?        ?         ?              ?        
1 1 1 27 8  20 o 36.59808 15.39432  10.53378       19.16114  10.53378       19.16114  ?              ?         36.59808 15.39432  ?        ?         ?              ?        
1 1 1 27 8  21 o 90.11436 8.300871  87.30761       14.96055  87.30761       14.96055  ?              ?         90.11436 8.300871  ?        ?         ?              ?        
1 1 1 27 8  22 o 65.38099 12.24000  51.27948       15.41293  51.27948       15.41293  ?              ?         65.38099 12.24000  ?        ?         ?              ?        
1 1 1 27 8  23 o 33.59519 14.70769  7.237936       18.80571  7.237936       18.80571  ?              ?         33.59519 14.70769  ?        ?         ?              ?        
1 1 1 27 8  24 o 62.92160 9.988185  46.04491       12.56945  46.04491       12.56945  ?              ?         62.92160 9.988185  ?        ?         ?              ?        
1 1 1 27 9  0  o 71.81962 8.937098  52.86278       13.02182  52.86278       13.02182  52.86278       13.02182  71.81962 8.937098  71.81962 8.937098  0.000000       0.000000 
1 1 1 27 9  1  o 128.8773 2.608659  167.1026       4.749896  158.6207       9.499791  175.5846       9.499791  125.5866 3.782167  132.1680 3.593830  -6.581421      5.217317 
1 1 1 27 9  2  o 97.03627 3.626104  95.15947       4.976081  95.48259       9.952163  94.83634       9.952163  97.20277 5.119279  96.86977 5.136877  0.3330078      7.252208 
1 1 1 27 9  3  f 149.0437 2.475786  223.2613       5.218422  224.1498       10.43684  222.3727       10.43684  149.3418 3.494281  148.7456 3.508286  0.5961761      4.951572 
1 1 1 27 9  4  o 48.67573 6.764025  25.42971       4.491398  27.69157       8.982796  23.16786       8.982796  51.01947 9.133608  46.33198 9.979246  4.687492       13.52805 
1 1 1 27 9  5  o 144.7068 2.670168  210.8049       5.460764  201.9836       10.92153  219.6261       10.92153  141.6588 3.854871  147.7547 3.695830  -6.095947      5.340336 
1 1 1 27 9  6  o 88.02979 4.037176  78.66409       5.024549  80.81284       10.04910  76.51533       10.04910  89.25025 5.629731  86.80931 5.788031  2.440941       8.074352 
1 1 1 27 9  7  o 103.5533 3.674447  108.6337       5.379983  111.1540       10.75997  106.1133       10.75997  104.7702 5.135030  102.3364 5.257157  2.433884       7.348894 
1 1 1 27 9  8  o 63.18176 6.156494  41.47273       5.493076  39.00084       10.98615  43.94461       10.98615  61.22560 8.971862  65.13793 8.432991  -3.912334      12.31299 
1 1 1 27 9  9  o 176.5435 2.161732  313.2346       5.396140  306.0936       10.79228  320.3756       10.79228  174.5211 3.091971  178.5659 3.021931  -4.044891      4.323465 
1 1 1 27 9  10 o 30.34375 12.14116  6.010072       11.14771  6.010072       11.14771  ?              ?         30.34375 12.14116  ?        ?         ?              ?        
1 1 1 27 9  11 o 151.6097 2.885871  232.4379       6.171633  213.3899       12.34327  251.4860       12.34327  145.3278 4.246699  157.8916 3.908778  -12.56387      5.771741 
1 1 1 27 9  12 o 68.80527 6.214177  49.80927       6.010072  55.83551       12.02014  43.78305       12.02014  73.18446 8.212224  64.42609 9.328631  8.758377       12.42835 
1 1 1 27 9  13 f 101.6433 4.335598  106.0487       6.203945  117.4226       12.40789  94.67479       12.40789  107.2383 5.785194  96.04831 6.459193  11.19001       8.671197 
1 1 1 27 9  14 o 29.77462 12.38454  4.297524       12.18170  4.297524       12.18170  ?              ?         29.77462 12.38454  ?        ?         ?              ?        
1 1 1 27 9  15 o 22.80153 10.72448  -11.40621      12.69870  -11.40621      12.69870  ?              ?         22.80153 10.72448  ?        ?         ?              ?        
1 1 1 27 9  16 o 56.77610 12.46158  37.35292       13.76500  37.35292       13.76500  ?              ?         56.77610 12.46158  ?        ?         ?              ?        
1 1 1 27 9  17 f 65.99570 10.94281  48.01595       14.44356  48.01595       14.44356  ?              ?         65.99570 10.94281  ?        ?         ?              ?        
1 1 1 27 9  18 o 28.43359 12.72016  -1.874108      14.89593  -1.874108      14.89593  ?              ?         28.43359 12.72016  ?        ?         ?              ?        
1 1 1 27 9  19 o 90.89716 8.655963  88.72934       15.73605  88.72934       15.73605  ?              ?         90.89716 8.655963  ?        ?         ?              ?        
1 1 1 27 9  20 o 30.40350 13.63750  -0.7754931     17.22241  -0.7754931     17.22241  ?              ?         30.40350 13.63750  ?        ?         ?              ?        
1 1 1 27 9  21 f 23.14459 11.14060  -16.38229      15.18674  -16.38229      15.18674  ?              ?         23.14459 11.14060  ?        ?         ?              ?        
1 1 1 27 9  22 o 30.91763 13.62240  3.715904       16.34998  3.715904       16.34998  ?              ?         30.91763 13.62240  ?        ?         ?              ?        
1 1 1 27 9  23 o 34.06330 14.15686  11.27696       15.89761  11.27696       15.89761  ?              ?         34.06330 14.15686  ?        ?         ?              ?        
1 1 1 27 9  24 o 37.88810 13.98642  18.99958       13.99119  18.99958       13.99119  ?              ?         37.88810 13.98642  ?        ?         ?              ?        
1 1 1 27 10 0  o 118.6064 6.553144  143.2724       15.44524  143.2724       15.44524  143.2724       15.44524  118.6064 6.553144  118.6064 6.553144  0.000000       0.000000 
1 1 1 27 10 1  o 45.64748 7.616935  22.50546       5.153798  12.79564       10.30760  32.21527       10.30760  35.58047 12.10377  55.71448 9.250374  -20.13401      15.23387 
1 1 1 27 10 2  o 130.0106 2.522368  170.0107       4.636803  166.1817       9.273605  173.8397       9.273605  128.5380 3.607339  131.4832 3.526537  -2.945145      5.044735 
1 1 1 27 10 3  o 97.92886 3.569909  97.01742       4.943769  95.83804       9.887537  98.19681       9.887537  97.32669 5.079562  98.53103 5.017474  -1.204338      7.139817 
1 1 1 27 10 4  o 102.9021 3.448264  107.1958       5.008393  114.8053       10.01679  99.58625       10.01679  106.5995 4.698326  99.20461 5.048549  7.394920       6.896529 
1 1 1 27 10 5  o 114.2937 3.375479  132.2377       5.444608  122.4956       10.88922  141.9799       10.88922  110.0318 4.948214  118.5556 4.592453  -8.523766      6.750958 
1 1 1 27 10 6  o 69.02386 5.683346  50.22934       5.347671  65.10911       10.69534  35.34956       10.69534  79.80257 6.701127  58.24514 9.181318  21.55744       11.36669 
1 1 1 27 10 7  o 124.0509 2.998699  155.5025       5.250735  144.5325       10.50147  166.4725       10.50147  119.6293 4.389170  128.4725 4.087050  -8.843140      5.997398 
1 1 1 27 10 8  o 52.67825 11.30556  30.59967       11.56777  30.59967       11.56777  ?              ?         52.67825 11.30556  ?        ?         ?              ?        
1 1 1 27 10 9  o 52.10970 10.83862  29.79186       10.92153  29.79186       10.92153  ?              ?         52.10970 10.83862  ?        ?         ?              ?        
1 1 1 27 10 10 o 99.67953 4.184635  101.4280       5.896979  98.42301       11.79396  104.4331       11.79396  98.17219 6.006772  101.1869 5.827809  -3.014702      8.369269 
1 1 1 27 10 11 o 81.17842 4.785134  67.80717       5.493076  68.76039       10.98615  66.85397       10.98615  81.76553 6.718083  80.59132 6.815966  1.174217       9.570268 
1 1 1 27 10 12 o 46.34307 13.70070  24.65422       13.57113  24.65422       13.57113  ?              ?         46.34307 13.70070  ?        ?         ?              ?        
1 1 1 27 10 13 o 26.47144 11.81723  -2.875787      12.79564  -2.875787      12.79564  ?              ?         26.47144 11.81723  ?        ?         ?              ?        
1 1 1 27 10 14 o 113.0726 4.040487  131.0099       6.446287  141.0105       12.89257  121.0092       12.89257  117.4949 5.486442  108.6504 5.933053  8.844421       8.080975 
1 1 1 27 10 15 o 28.38464 12.53616  -0.7431809     13.95888  -0.7431809     13.95888  ?              ?         28.38464 12.53616  ?        ?         ?              ?        
1 1 1 27 10 16 o 68.52692 10.20853  51.11792       13.99119  51.11792       13.99119  ?              ?         68.52692 10.20853  ?        ?         ?              ?        
1 1 1 27 10 17 o 74.44997 9.982286  60.29459       14.86362  60.29459       14.86362  ?              ?         74.44997 9.982286  ?        ?         ?              ?        
1 1 1 27 10 18 o 94.12682 8.496274  94.73942       15.99454  94.73942       15.99454  ?              ?         94.12682 8.496274  ?        ?         ?              ?        
1 1 1 27 10 19 o 39.96523 15.34778  17.99790       17.28703  17.99790       17.28703  ?              ?         39.96523 15.34778  ?        ?         ?              ?        
1 1 1 27 10 20 o 41.21138 14.19174  21.00294       14.18506  21.00294       14.18506  ?              ?         41.21138 14.19174  ?        ?         ?              ?        
1 1 1 27 10 21 o 31.16093 12.88189  7.625682       13.05413  7.625682       13.05413  ?              ?         31.16093 12.88189  ?        ?         ?              ?        
1 1 1 27 10 22 o 64.29626 13.33745  52.11961       16.57616  52.11961       16.57616  ?              ?         64.29626 13.33745  ?        ?         ?              ?        
1 1 1 27 11 0  o 28.76403 16.54521  12.02014       14.96055  12.02014       14.96055  12.02014       14.96055  28.76403 16.54521  28.76403 16.54521  0.000000       0.000000 
1 1 1 27 11 1  o 49.33113 7.242890  27.07763       5.121486  12.21402       10.24297  41.94125       10.24297  34.89454 12.05543  63.76772 8.031470  -28.87318      14.48578 
1 1 1 27 11 2  o 25.66724 7.810451  -2.714226      5.493076  6.107008       10.98615  -11.53546      10.98615  30.36058 12.08560  20.97390 9.897011  9.386681       15.62090 
1 1 1 27 11 3  o 27.18893 7.538944  1.809484       4.782208  11.47084       9.564416  -7.851868      9.564416  33.83215 11.65304  20.54571 9.568139  13.28644       15.07789 
1 1 1 27 11 4  o 28.36995 7.752972  1.761016       5.153798  13.53882       10.30760  -10.01679      10.30760  36.10785 12.10376  20.63204 9.691919  15.47580       15.50594 
1 1 1 27 11 5  o 31.34883 8.242564  8.191146       5.008393  4.135963       10.01679  12.24633       10.01679  27.95387 11.37751  34.74380 11.92945  -6.789934      16.48513 
1 1 1 27 11 6  o 65.52490 6.401927  46.15800       5.573857  59.29291       11.14771  33.02308       11.14771  75.93418 7.340379  55.11563 10.49083  20.81855       12.80385 
1 1 1 27 11 7  o 68.32621 5.581560  48.64604       5.315359  57.83886       10.63072  39.45321       10.63072  75.05337 7.082107  61.59906 8.628963  13.45431       11.16312 
1 1 1 27 11 8  o 60.90594 9.708634  39.06547       11.82627  39.06547       11.82627  ?              ?         60.90594 9.708634  ?        ?         ?              ?        
1 1 1 27 11 9  o 83.47379 4.672566  72.10471       5.444608  85.07806       10.88922  59.13135       10.88922  91.24471 5.967040  75.70287 7.192076  15.54184       9.345133 
1 1 1 27 11 10 o 112.3727 3.873411  128.6673       6.155477  129.5397       12.31095  127.7948       12.31095  112.7609 5.458875  111.9845 5.496720  0.7763748      7.746821 
1 1 1 27 11 11 o 76.16664 5.908923  60.92469       6.300881  70.44063       12.60176  51.40874       12.60176  82.41344 7.645454  69.91985 9.011578  12.49358       11.81785 
1 1 1 27 11 12 o 85.69131 5.121798  76.19220       6.187789  69.53588       12.37558  82.84852       12.37558  81.80742 7.563848  89.57520 6.907926  -7.767784      10.24360 
1 1 1 27 11 13 o 113.2285 3.998938  131.2037       6.397818  137.4238       12.79564  124.9836       12.79564  115.9752 5.516541  110.4818 5.790836  5.493408       7.997876 
1 1 1 27 11 14 o 40.66181 13.57053  18.83802       12.95720  18.83802       12.95720  ?              ?         40.66181 13.57053  ?        ?         ?              ?        
1 1 1 27 11 15 o 39.83045 14.02810  17.90097       13.92656  17.90097       13.92656  ?              ?         39.83045 14.02810  ?        ?         ?              ?        
1 1 1 27 11 16 o 91.29694 5.377618  88.87475       6.753253  66.24004       13.50651  111.5094       13.50651  78.90073 8.559175  103.6931 6.512729  -24.79240      10.75524 
1 1 1 27 11 17 o 29.81811 13.12042  1.001679       15.12212  1.001679       15.12212  ?              ?         29.81811 13.12042  ?        ?         ?              ?        
1 1 1 27 11 18 o 70.13969 10.57269  54.73689       14.83131  54.73689       14.83131  ?              ?         70.13969 10.57269  ?        ?         ?              ?        
1 1 1 27 11 19 o 122.3673 7.142805  157.9098       17.48091  157.9098       17.48091  ?              ?         122.3673 7.142805  ?        ?         ?              ?        
1 1 1 27 11 20 o 47.78177 13.37375  28.72556       13.28032  28.72556       13.28032  ?              ?         47.78177 13.37375  ?        ?         ?              ?        
1 1 1 27 11 21 o 30.64523 13.30191  5.008393       15.12212  5.008393       15.12212  ?              ?         30.64523 13.30191  ?        ?         ?              ?        
1 1 1 27 11 22 o 34.14473 14.44445  11.18003       17.02854  11.18003       17.02854  ?              ?         34.14473 14.44445  ?        ?         ?              ?        
1 1 1 27 11 23 o 56.30482 13.73332  42.23206       15.34830  42.23206       15.34830  ?              ?         56.30482 13.73332  ?        ?         ?              ?        
1 1 1 27 12 0  o 162.0598 5.316185  265.4125       17.19010  265.4125       17.19010  265.4125       17.19010  162.0598 5.316185  162.0598 5.316185  0.000000       0.000000 
1 1 1 27 12 1  o 139.3021 2.915496  195.9574       5.735418  207.9291       11.47084  183.9858       11.47084  143.5991 3.994049  135.0051 4.248299  8.594025       5.830992 
1 1 1 27 12 2  o 163.5898 2.414651  269.6454       5.573857  248.9979       11.14771  290.2929       11.14771  157.2790 3.543929  169.9005 3.280659  -12.62152      4.829302 
1 1 1 27 12 3  o 66.79432 5.439610  47.04658       4.943769  61.32858       9.887537  32.76458       9.887537  77.48535 6.380263  56.10329 8.811905  21.38206       10.87922 
1 1 1 27 12 4  o 62.90463 6.350585  42.24822       5.379983  51.89342       10.75997  32.60302       10.75997  70.96065 7.581643  54.84862 10.19011  16.11203       12.70117 
1 1 1 27 12 5  o 80.32688 4.608015  66.01385       5.234579  66.46622       10.46916  65.56148       10.46916  80.60846 6.493833  80.04530 6.539521  0.5631561      9.216029 
1 1 1 27 12 6  o 47.25796 11.64859  24.94503       10.95384  24.94503       10.95384  ?              ?         47.25796 11.64859  ?        ?         ?              ?        
1 1 1 27 12 7  o 103.6873 4.233637  109.9100       6.203945  105.4025       12.40789  114.4175       12.40789  101.5137 6.111437  105.8609 5.860467  -4.347252      8.467275 
1 1 1 27 12 8  o 48.64286 12.20014  26.81914       11.85858  26.81914       11.85858  ?              ?         48.64286 12.20014  ?        ?         ?              ?        
1 1 1 27 12 9  o 124.9778 3.492471  158.6045       6.171633  155.1310       12.34327  162.0781       12.34327  123.5881 4.993711  126.3674 4.883879  -2.779350      6.984943 
1 1 1 27 12 10 o 58.54745 11.13597  37.99916       12.56945  37.99916       12.56945  ?              ?         58.54745 11.13597  ?        ?         ?              ?        
1 1 1 27 12 11 o 59.34686 10.61971  38.87159       12.14939  38.87159       12.14939  ?              ?         59.34686 10.61971  ?        ?         ?              ?        
1 1 1 27 12 12 o 50.41064 13.13692  29.59799       13.37726  29.59799       13.37726  ?              ?         50.41064 13.13692  ?        ?         ?              ?        
1 1 1 27 12 13 o 37.22205 13.53375  14.60512       13.05413  14.60512       13.05413  ?              ?         37.22205 13.53375  ?        ?         ?              ?        
1 1 1 27 12 14 o 67.35300 9.954693  49.17919       13.40957  49.17919       13.40957  ?              ?         67.35300 9.954693  ?        ?         ?              ?        
1 1 1 27 12 15 o 70.34512 9.990610  53.79984       14.05581  53.79984       14.05581  ?              ?         70.34512 9.990610  ?        ?         ?              ?        
1 1 1 27 12 16 o 111.0072 4.728487  130.2021       7.237936  98.26144       14.47587  162.1427       14.47587  96.62051 7.491097  125.3940 5.772157  -28.77345      9.456973 
1 1 1 27 12 17 o 120.1877 4.318434  150.3003       7.302560  133.4171       14.60512  167.1834       14.60512  113.1640 6.453077  127.2113 5.740496  -14.04732      8.636868 
1 1 1 27 12 18 o 58.20308 15.48973  43.84768       18.35334  43.84768       18.35334  ?              ?         58.20308 15.48973  ?        ?         ?              ?        
1 1 1 27 12 19 o 38.57907 13.62741  17.99790       13.15107  17.99790       13.15107  ?              ?         38.57907 13.62741  ?        ?         ?              ?        
1 1 1 27 12 20 o 73.63445 10.42196  61.84558       15.34830  61.84558       15.34830  ?              ?         73.63445 10.42196  ?        ?         ?              ?        
1 1 1 27 12 21 o 28.35976 12.88573  -1.195552      15.92992  -1.195552      15.92992  ?              ?         28.35976 12.88573  ?        ?         ?              ?        
1 1 1 27 12 22 o 39.71620 14.09693  21.64918       14.08813  21.64918       14.08813  ?              ?         39.71620 14.09693  ?        ?         ?              ?        
1 1 1 27 13 0  o 150.2637 5.434444  228.5443       16.28536  228.5443       16.28536  228.5443       16.28536  150.2637 5.434444  150.2637 5.434444  0.000000       0.000000 
1 1 1 27 13 1  o 214.8081 2.149631  463.9873       6.527067  447.3626       13.05413  480.6118       13.05413  210.9385 3.094299  218.6778 2.984788  -7.739304      4.299261 
1 1 1 27 13 2  o 46.07759 7.727101  23.68485       5.056861  30.76123       10.11372  16.60848       10.11372  53.26286 9.864886  38.89232 11.89607  14.37054       15.45420 
1 1 1 27 13 3  o 94.77329 4.438073  92.08981       5.929292  83.78557       11.85858  100.3941       11.85858  90.39218 6.559518  99.15440 5.979857  -8.762222      8.876145 
1 1 1 27 13 4  o 47.24342 11.00153  24.81578       10.21066  24.81578       10.21066  ?              ?         47.24342 11.00153  ?        ?         ?              ?        
1 1 1 27 13 5  o 90.78986 4.266023  84.31872       5.476921  85.59505       10.95384  83.04239       10.95384  91.49276 5.986179  90.08695 6.079594  1.405807       8.532046 
1 1 1 27 13 6  o 90.92792 4.339673  84.85188       5.557701  76.22451       11.11540  93.47923       11.11540  86.18385 6.448657  95.67197 5.809121  -9.488121      8.679346 
1 1 1 27 13 7  o 128.7399 3.133796  167.8296       5.703105  162.2073       11.40621  173.4520       11.40621  126.5563 4.506379  130.9235 4.356061  -4.367188      6.267592 
1 1 1 27 13 8  o 99.79794 4.202707  101.8966       5.929292  98.74612       11.85858  105.0470       11.85858  98.21954 6.036774  101.3764 5.848792  -3.156815      8.405415 
1 1 1 27 13 9  o 154.9686 2.904523  242.9232       6.365506  243.3433       12.73101  242.5032       12.73101  155.1041 4.104022  154.8330 4.111207  0.2710724      5.809046 
1 1 1 27 13 10 o 153.6163 3.041836  239.0781       6.607848  242.1801       13.21570  235.9761       13.21570  154.6260 4.273439  152.6067 4.329986  2.019287       6.083672 
1 1 1 27 13 11 o 33.85286 12.90530  10.56609       12.14939  10.56609       12.14939  ?              ?         33.85286 12.90530  ?        ?         ?              ?        
1 1 1 27 13 12 o 85.73654 6.006907  79.31033       7.027907  56.67562       14.05581  101.9450       14.05581  72.53638 9.688802  98.93670 7.103437  -26.40031      12.01381 
1 1 1 27 13 13 o 64.43184 10.20541  45.20479       13.15107  45.20479       13.15107  ?              ?         64.43184 10.20541  ?        ?         ?              ?        
1 1 1 27 13 14 o 77.99496 8.596432  64.78599       13.40957  64.78599       13.40957  ?              ?         77.99496 8.596432  ?        ?         ?              ?        
1 1 1 27 13 15 o 137.2759 3.945540  194.0025       7.657995  198.6878       15.31599  189.3173       15.31599  138.9824 5.510046  135.5694 5.648764  3.413040       7.891080 
1 1 1 27 13 16 o 29.69573 13.18756  0.6462443E-01  15.73605  0.6462443E-01  15.73605  ?              ?         29.69573 13.18756  ?        ?         ?              ?        
1 1 1 27 13 17 f 45.11454 15.40886  25.81746       16.70542  25.81746       16.70542  ?              ?         45.11454 15.40886  ?        ?         ?              ?        
1 1 1 27 13 18 o 42.21849 15.04418  22.74780       16.05917  22.74780       16.05917  ?              ?         42.21849 15.04418  ?        ?         ?              ?        
1 1 1 27 13 19 o 30.72802 13.37038  4.491398       15.34830  4.491398       15.34830  ?              ?         30.72802 13.37038  ?        ?         ?              ?        
1 1 1 27 13 20 o 27.09800 12.41001  -3.425095      15.28368  -3.425095      15.28368  ?              ?         27.09800 12.41001  ?        ?         ?              ?        
1 1 1 27 13 21 f 28.27617 12.68968  1.906421       14.92824  1.906421       14.92824  ?              ?         28.27617 12.68968  ?        ?         ?              ?        
1 1 1 27 14 0  o 149.7389 5.704093  227.4780       17.02854  227.4780       17.02854  227.4780       17.02854  149.7389 5.704093  149.7389 5.704093  0.000000       0.000000 
1 1 1 27 14 1  o 30.22917 12.09119  6.268569       11.05078  6.268569       11.05078  ?              ?         30.22917 12.09119  ?        ?         ?              ?        
1 1 1 27 14 2  o 79.01701 5.148106  64.52748       5.751574  66.04617       11.50315  63.00882       11.50315  79.97799 7.191446  78.05602 7.368520  1.921967       10.29621 
1 1 1 27 14 3  o 42.79794 12.24763  20.64750       11.01847  20.64750       11.01847  ?              ?         42.79794 12.24763  ?        ?         ?              ?        
1 1 1 27 14 4  o 51.67858 10.93402  29.63030       10.95384  29.63030       10.95384  ?              ?         51.67858 10.93402  ?        ?         ?              ?        
1 1 1 27 14 5  o 89.81139 5.108785  84.04408       6.397818  99.68319       12.79564  68.40495       12.79564  98.51803 6.494059  81.10474 7.888341  17.41329       10.21757 
1 1 1 27 14 6  o 73.35487 6.128436  56.69178       6.317038  63.71968       12.63408  49.66387       12.63408  78.14523 8.083716  68.56453 9.213274  9.580696       12.25687 
1 1 1 27 14 7  o 79.50259 5.495635  65.98154       6.155477  72.34704       12.31095  59.61604       12.31095  83.50593 7.371305  75.49926 8.153028  8.006668       10.99127 
1 1 1 27 14 8  o 107.7284 4.337780  119.1513       6.607848  121.2354       13.21570  117.0672       13.21570  108.6957 6.079219  106.7610 6.189381  1.934624       8.675560 
1 1 1 27 14 9  o 81.00520 5.767919  69.95595       6.413974  51.50566       12.82795  88.40622       12.82795  69.61687 9.213248  92.39352 6.942018  -22.77666      11.53584 
1 1 1 27 14 10 o 39.35832 13.83452  17.19010       13.53882  17.19010       13.53882  ?              ?         39.35832 13.83452  ?        ?         ?              ?        
1 1 1 27 14 11 o 81.00632 8.516197  69.63282       13.79731  69.63282       13.79731  ?              ?         81.00632 8.516197  ?        ?         ?              ?        
1 1 1 27 14 12 o 38.29433 13.92932  15.96223       13.82963  15.96223       13.82963  ?              ?         38.29433 13.92932  ?        ?         ?              ?        
1 1 1 27 14 13 o 77.04203 9.164113  63.81662       14.12044  63.81662       14.12044  ?              ?         77.04203 9.164113  ?        ?         ?              ?        
1 1 1 27 14 14 o 114.5583 4.377926  136.0667       7.092531  137.0361       14.18506  135.0974       14.18506  114.9814 6.168414  114.1353 6.214146  0.8461838      8.755852 
1 1 1 27 14 15 o 41.51203 14.81311  20.67982       15.57449  20.67982       15.57449  ?              ?         41.51203 14.81311  ?        ?         ?              ?        
1 1 1 27 14 16 o 19.95763 9.870017  -28.17625      14.57281  -28.17625      14.57281  ?              ?         19.95763 9.870017  ?        ?         ?              ?        
1 1 1 27 14 17 o 35.83460 14.95814  11.63240       17.86865  11.63240       17.86865  ?              ?         35.83460 14.95814  ?        ?         ?              ?        
1 1 1 27 14 18 o 63.95042 10.18119  46.23878       13.02182  46.23878       13.02182  ?              ?         63.95042 10.18119  ?        ?         ?              ?        
1 1 1 27 14 19 o 37.06836 14.43704  16.25304       15.41293  16.25304       15.41293  ?              ?         37.06836 14.43704  ?        ?         ?              ?        
1 1 1 27 14 20 o 58.80024 12.17128  43.68612       13.82963  43.68612       13.82963  ?              ?         58.80024 12.17128  ?        ?         ?              ?        
1 1 1 27 15 0  o 124.0338 7.427765  158.2975       18.28871  158.2975       18.28871  158.2975       18.28871  124.0338 7.427765  124.0338 7.427765  0.000000       0.000000 
1 1 1 27 15 1  o 29.25678 11.98242  4.846832       11.18003  4.846832       11.18003  ?              ?         29.25678 11.98242  ?        ?         ?              ?        
1 1 1 27 15 2  o 120.4823 3.609025  148.1192       6.123165  163.5967       12.24633  132.6416       12.24633  126.9055 4.824980  114.0592 5.368411  12.84633       7.218051 
1 1 1 27 15 3  o 51.27608 10.60028  29.17793       10.50147  29.17793       10.50147  ?              ?         51.27608 10.60028  ?        ?         ?              ?        
1 1 1 27 15 4  o 103.4866 4.150765  109.6677       6.074697  109.2476       12.14939  110.0877       12.14939  103.2836 5.881569  103.6895 5.858545  -0.4059067     8.301530 
1 1 1 27 15 5  o 49.60438 12.81157  28.43475       12.79564  28.43475       12.79564  ?              ?         49.60438 12.81157  ?        ?         ?              ?        
1 1 1 27 15 6  f 120.9853 3.607909  149.1532       6.171633  152.8368       12.34327  145.4696       12.34327  122.5076 5.037754  119.4630 5.166147  3.044655       7.215819 
1 1 1 27 15 7  o 49.93116 12.21706  28.72556       12.11708  28.72556       12.11708  ?              ?         49.93116 12.21706  ?        ?         ?              ?        
1 1 1 27 15 8  f 36.02005 12.93435  13.66807       11.89089  13.66807       11.89089  ?              ?         36.02005 12.93435  ?        ?         ?              ?        
1 1 1 27 15 9  o 107.1403 3.937696  117.8427       5.961604  112.5434       11.92321  123.1419       11.92321  104.6673 5.695765  109.6134 5.438756  -4.946045      7.875393 
1 1 1 27 15 10 o 40.82100 13.70524  19.29039       13.21570  19.29039       13.21570  ?              ?         40.82100 13.70524  ?        ?         ?              ?        
1 1 1 27 15 11 o 34.45095 13.55361  10.75997       13.66807  10.75997       13.66807  ?              ?         34.45095 13.55361  ?        ?         ?              ?        
1 1 1 27 15 12 o 136.6030 4.065734  192.3546       7.851869  197.8477       15.70374  186.8615       15.70374  138.6136 5.664574  134.5924 5.833814  4.021210       8.131469 
1 1 1 27 15 13 o 66.00935 10.74474  48.53295       14.18506  48.53295       14.18506  ?              ?         66.00935 10.74474  ?        ?         ?              ?        
1 1 1 27 15 14 o 39.66934 14.08070  18.45027       14.05581  18.45027       14.05581  ?              ?         39.66934 14.08070  ?        ?         ?              ?        
1 1 1 27 15 15 o 24.08278 11.39833  -12.14939      14.70206  -12.14939      14.70206  ?              ?         24.08278 11.39833  ?        ?         ?              ?        
1 1 1 27 15 16 o 56.07238 13.97848  39.97021       15.63911  39.97021       15.63911  ?              ?         56.07238 13.97848  ?        ?         ?              ?        
1 1 1 27 15 17 o 51.87797 15.38547  36.57743       17.09316  36.57743       17.09316  ?              ?         51.87797 15.38547  ?        ?         ?              ?        
1 1 1 27 15 18 o 56.58854 13.07242  40.39027       14.50818  40.39027       14.50818  ?              ?         56.58854 13.07242  ?        ?         ?              ?        
1 1 1 27 15 19 f 78.87254 9.320137  71.02225       14.70206  71.02225       14.70206  ?              ?         78.87254 9.320137  ?        ?         ?              ?        
1 1 1 27 16 0  o 102.0417 9.098355  109.6677       18.28871  109.6677       18.28871  109.6677       18.28871  102.0417 9.098355  102.0417 9.098355  0.000000       0.000000 
1 1 1 27 16 1  o 50.56322 11.69468  29.08099       11.60008  29.08099       11.60008  ?              ?         50.56322 11.69468  ?        ?         ?              ?        
1 1 1 27 16 2  o 89.70518 4.728111  85.32040       5.735418  57.58036       11.47084  113.0604       11.47084  74.24339 7.725156  105.1670 5.453631  -30.92357      9.456222 
1 1 1 27 16 3  o 76.84573 5.753456  62.03945       6.252413  61.45783       12.50483  62.62107       12.50483  76.46729 8.176585  77.22417 8.096447  -0.7568741     11.50691 
1 1 1 27 16 4  o 27.22696 12.06686  -1.454050      13.08645  -1.454050      13.08645  ?              ?         27.22696 12.06686  ?        ?         ?              ?        
1 1 1 27 16 5  o 68.32653 9.978375  50.47168       13.63575  50.47168       13.63575  ?              ?         68.32653 9.978375  ?        ?         ?              ?        
1 1 1 27 16 6  o 108.2625 4.101840  121.0092       6.236257  137.0361       12.47251  104.9824       12.47251  115.6643 5.391687  100.8606 6.183046  14.80370       8.203679 
1 1 1 27 16 7  o 78.77247 8.080877  65.49686       12.73101  65.49686       12.73101  ?              ?         78.77247 8.080877  ?        ?         ?              ?        
1 1 1 27 16 8  o 35.69794 13.52644  12.73101       13.28032  12.73101       13.28032  ?              ?         35.69794 13.52644  ?        ?         ?              ?        
1 1 1 27 16 9  o 43.32420 13.90680  22.36005       13.63575  22.36005       13.63575  ?              ?         43.32420 13.90680  ?        ?         ?              ?        
1 1 1 27 16 10 o 48.27553 14.27701  28.59631       14.73437  28.59631       14.73437  ?              ?         48.27553 14.27701  ?        ?         ?              ?        
1 1 1 27 16 11 o 72.09541 10.53239  57.58036       15.18674  57.58036       15.18674  ?              ?         72.09541 10.53239  ?        ?         ?              ?        
1 1 1 27 16 12 o 23.92450 11.05295  -6.559380      12.44020  -6.559380      12.44020  ?              ?         23.92450 11.05295  ?        ?         ?              ?        
1 1 1 27 16 13 o 30.09557 13.07551  2.843475       14.63743  2.843475       14.63743  ?              ?         30.09557 13.07551  ?        ?         ?              ?        
1 1 1 27 16 14 o 53.74990 14.44577  37.09442       15.86530  37.09442       15.86530  ?              ?         53.74990 14.44577  ?        ?         ?              ?        
1 1 1 27 16 15 o 36.20517 13.89180  14.60512       14.15275  14.60512       14.15275  ?              ?         36.20517 13.89180  ?        ?         ?              ?        
1 1 1 27 16 16 o 65.85072 13.65757  54.96308       17.38397  54.96308       17.38397  ?              ?         65.85072 13.65757  ?        ?         ?              ?        
1 1 1 27 16 17 o 29.80220 12.63775  5.945447       13.08645  5.945447       13.08645  ?              ?         29.80220 12.63775  ?        ?         ?              ?        
1 1 1 27 16 18 o 79.18272 9.752910  72.54092       15.44524  72.54092       15.44524  ?              ?         79.18272 9.752910  ?        ?         ?              ?        
1 1 1 27 16 19 o 50.22461 12.87242  32.57071       12.98951  32.57071       12.98951  ?              ?         50.22461 12.87242  ?        ?         ?              ?        
1 1 1 27 17 0  o 16.88502 12.12822  -20.38901      17.44860  -20.38901      17.44860  -20.38901      17.44860  16.88502 12.12822  16.88502 12.12822  0.000000       0.000000 
1 1 1 27 17 1  o 25.75892 11.66413  -3.942090      12.89257  -3.942090      12.89257  ?              ?         25.75892 11.66413  ?        ?         ?              ?        
1 1 1 27 17 2  o 39.40804 13.88071  17.44860       13.63575  17.44860       13.63575  ?              ?         39.40804 13.88071  ?        ?         ?              ?        
1 1 1 27 17 3  o 30.59808 12.81508  5.008393       13.18338  5.008393       13.18338  ?              ?         30.59808 12.81508  ?        ?         ?              ?        
1 1 1 27 17 4  o 45.91188 13.50327  25.13890       13.21570  25.13890       13.21570  ?              ?         45.91188 13.50327  ?        ?         ?              ?        
1 1 1 27 17 5  o 34.56430 13.11715  11.69702       12.50483  11.69702       12.50483  ?              ?         34.56430 13.11715  ?        ?         ?              ?        
1 1 1 27 17 6  o 51.64443 12.63177  31.43978       12.95720  31.43978       12.95720  ?              ?         51.64443 12.63177  ?        ?         ?              ?        
1 1 1 27 17 7  o 54.51321 12.32121  34.80025       13.11876  34.80025       13.11876  ?              ?         54.51321 12.32121  ?        ?         ?              ?        
1 1 1 27 17 8  o 65.12817 11.68626  48.79144       14.66974  48.79144       14.66974  ?              ?         65.12817 11.68626  ?        ?         ?              ?        
1 1 1 27 17 9  o 62.70166 11.25650  45.07554       13.60344  45.07554       13.60344  ?              ?         62.70166 11.25650  ?        ?         ?              ?        
1 1 1 27 17 10 o 77.14833 8.041581  63.39656       12.40789  63.39656       12.40789  ?              ?         77.14833 8.041581  ?        ?         ?              ?        
1 1 1 27 17 11 o 68.38251 10.98613  52.50735       15.02518  52.50735       15.02518  ?              ?         68.38251 10.98613  ?        ?         ?              ?        
1 1 1 27 17 12 o 72.52859 10.00170  58.42048       14.50818  58.42048       14.50818  ?              ?         72.52859 10.00170  ?        ?         ?              ?        
1 1 1 27 17 13 o 26.45654 12.21874  -5.848510      15.18674  -5.848510      15.18674  ?              ?         26.45654 12.21874  ?        ?         ?              ?        
1 1 1 27 17 14 o 32.63421 13.80226  7.916492       15.54217  7.916492       15.54217  ?              ?         32.63421 13.80226  ?        ?         ?              ?        
1 1 1 27 17 15 o 42.33377 14.13414  23.45867       14.05581  23.45867       14.05581  ?              ?         42.33377 14.13414  ?        ?         ?              ?        
1 1 1 27 17 16 o 26.59516 12.23745  -3.748217      15.05749  -3.748217      15.05749  ?              ?         26.59516 12.23745  ?        ?         ?              ?        
1 1 1 27 17 17 o 33.16298 13.27777  12.50483       13.34494  12.50483       13.34494  ?              ?         33.16298 13.27777  ?        ?         ?              ?        
1 1 1 27 18 0  o 20.76012 14.43168  -10.82459      20.03357  -10.82459      20.03357  -10.82459      20.03357  20.76012 14.43168  20.76012 14.43168  0.000000       0.000000 
1 1 1 27 18 1  o 32.53901 13.11726  8.401175       13.15107  8.401175       13.15107  ?              ?         32.53901 13.11726  ?        ?         ?              ?        
1 1 1 27 18 2  o 23.61150 11.06477  -9.725976      13.15107  -9.725976      13.15107  ?              ?         23.61150 11.06477  ?        ?         ?              ?        
1 1 1 27 18 3  o 28.47534 12.28819  2.132606       12.76332  2.132606       12.76332  ?              ?         28.47534 12.28819  ?        ?         ?              ?        
1 1 1 27 18 4  o 45.45494 12.38859  24.46035       11.56777  24.46035       11.56777  ?              ?         45.45494 12.38859  ?        ?         ?              ?        
1 1 1 27 18 5  o 25.74892 11.43979  -1.324801      11.85858  -1.324801      11.85858  ?              ?         25.74892 11.43979  ?        ?         ?              ?        
1 1 1 27 18 6  o 89.38732 4.911663  83.85020       6.187789  91.47588       12.37558  76.22451       12.37558  93.65285 6.607154  85.12179 7.269336  8.531067       9.823325 
1 1 1 27 18 7  o 51.98399 13.28252  32.89383       13.86194  32.89383       13.86194  ?              ?         51.98399 13.28252  ?        ?         ?              ?        
1 1 1 27 18 8  o 33.32984 13.31454  9.887537       13.37726  9.887537       13.37726  ?              ?         33.32984 13.31454  ?        ?         ?              ?        
1 1 1 27 18 9  o 76.40869 8.732609  62.97650       13.34494  62.97650       13.34494  ?              ?         76.40869 8.732609  ?        ?         ?              ?        
1 1 1 27 18 10 o 116.4774 4.278449  141.8183       6.995594  160.8825       13.99119  122.7541       13.99119  124.6611 5.611692  108.2938 6.459831  16.36730       8.556898 
1 1 1 27 18 11 o 38.98805 14.49859  18.25640       15.08980  18.25640       15.08980  ?              ?         38.98805 14.49859  ?        ?         ?              ?        
1 1 1 27 18 12 o 35.00047 14.25540  11.92321       15.73605  11.92321       15.73605  ?              ?         35.00047 14.25540  ?        ?         ?              ?        
1 1 1 27 18 13 o 50.36602 13.39633  32.53840       13.73269  32.53840       13.73269  ?              ?         50.36602 13.39633  ?        ?         ?              ?        
1 1 1 27 18 14 o 30.91022 13.20557  6.397818       14.47587  6.397818       14.47587  ?              ?         30.91022 13.20557  ?        ?         ?              ?        
1 1 1 27 18 15 f 40.52322 15.17070  23.10323       16.57616  23.10323       16.57616  ?              ?         40.52322 15.17070  ?        ?         ?              ?        
1 1 1 27 18 16 o 33.55049 13.90008  11.85858       15.25136  11.85858       15.25136  ?              ?         33.55049 13.90008  ?        ?         ?              ?        
1 1 1 27 19 0  o 19.43332 13.04581  -2.100294      13.79731  -2.100294      13.79731  -2.100294      13.79731  19.43332 13.04581  19.43332 13.04581  0.000000       0.000000 
1 1 1 27 19 1  o 33.27950 12.82014  10.79228       12.08477  10.79228       12.08477  ?              ?         33.27950 12.82014  ?        ?         ?              ?        
1 1 1 27 19 2  o 51.12764 12.19342  31.01973       12.31095  31.01973       12.31095  ?              ?         51.12764 12.19342  ?        ?         ?              ?        
1 1 1 27 19 3  o 71.26057 8.229890  54.25220       11.72933  54.25220       11.72933  ?              ?         71.26057 8.229890  ?        ?         ?              ?        
1 1 1 27 19 4  o 45.21966 13.39222  24.94503       12.95720  24.94503       12.95720  ?              ?         45.21966 13.39222  ?        ?         ?              ?        
1 1 1 27 19 5  o 58.54351 11.86659  40.09946       13.40957  40.09946       13.40957  ?              ?         58.54351 11.86659  ?        ?         ?              ?        
1 1 1 27 19 6  o 67.99547 11.11994  52.21654       15.12212  52.21654       15.12212  ?              ?         67.99547 11.11994  ?        ?         ?              ?        
1 1 1 27 19 7  o 75.89603 9.728230  63.65506       14.76668  63.65506       14.76668  ?              ?         75.89603 9.728230  ?        ?         ?              ?        
1 1 1 27 19 8  o 31.78320 13.49676  6.559380       14.96055  6.559380       14.96055  ?              ?         31.78320 13.49676  ?        ?         ?              ?        
1 1 1 27 19 9  o 56.99193 14.00108  41.29501       15.86530  41.29501       15.86530  ?              ?         56.99193 14.00108  ?        ?         ?              ?        
1 1 1 27 19 10 o 62.08269 11.69678  45.88334       13.99119  45.88334       13.99119  ?              ?         62.08269 11.69678  ?        ?         ?              ?        
1 1 1 27 19 11 f 28.49207 12.70113  0.9370542      14.73437  0.9370542      14.73437  ?              ?         28.49207 12.70113  ?        ?         ?              ?        
1 1 1 27 19 12 o 31.03301 13.37623  5.913135       15.08980  5.913135       15.08980  ?              ?         31.03301 13.37623  ?        ?         ?              ?        
1 1 1 27 19 13 o 23.13680 11.10860  -13.40957      14.86362  -13.40957      14.86362  ?              ?         23.13680 11.10860  ?        ?         ?              ?        
1 1 1 27 19 14 o 38.99790 14.39939  20.80906       14.83131  20.80906       14.83131  ?              ?         38.99790 14.39939  ?        ?         ?              ?        
1 1 1 27 20 0  o 51.88420 20.87797  43.62149       21.00294  43.62149       21.00294  43.62149       21.00294  51.88420 20.87797  51.88420 20.87797  0.000000       0.000000 
1 1 1 27 20 1  o 140.5767 3.788043  204.0678       7.528745  209.4478       15.05749  198.6878       15.05749  142.4902 5.283692  138.6632 5.429521  3.827072       7.576087 
1 1 1 27 20 2  o 29.21247 12.83848  1.938733       14.44356  1.938733       14.44356  ?              ?         29.21247 12.83848  ?        ?         ?              ?        
1 1 1 27 20 3  o 62.84156 11.97388  46.94965       14.50818  46.94965       14.50818  ?              ?         62.84156 11.97388  ?        ?         ?              ?        
1 1 1 27 20 4  o 83.13161 8.803771  75.44902       14.63743  75.44902       14.63743  ?              ?         83.13161 8.803771  ?        ?         ?              ?        
1 1 1 27 20 5  f 28.81974 12.85013  0.2908099      15.08980  0.2908099      15.08980  ?              ?         28.81974 12.85013  ?        ?         ?              ?        
1 1 1 27 20 6  o 100.5440 7.680839  108.2459       15.44524  108.2459       15.44524  ?              ?         100.5440 7.680839  ?        ?         ?              ?        
1 1 1 27 20 7  o 48.09344 14.47651  30.34117       15.05749  30.34117       15.05749  ?              ?         48.09344 14.47651  ?        ?         ?              ?        
1 1 1 27 20 8  o 47.98093 14.20112  30.30886       14.57281  30.30886       14.57281  ?              ?         47.98093 14.20112  ?        ?         ?              ?        
1 1 1 27 20 9  o 36.61625 13.95998  15.89761       14.21737  15.89761       14.21737  ?              ?         36.61625 13.95998  ?        ?         ?              ?        
1 1 1 27 20 10 o 97.79499 7.516774  103.0760       14.70206  103.0760       14.70206  ?              ?         97.79499 7.516774  ?        ?         ?              ?        
1 1 1 27 20 11 o 32.12840 13.87275  8.304239       16.28536  8.304239       16.28536  ?              ?         32.12840 13.87275  ?        ?         ?              ?        
1 1 1 27 20 12 o 30.12615 13.43078  4.071339       16.47923  4.071339       16.47923  ?              ?         30.12615 13.43078  ?        ?         ?              ?        
1 1 1 27 21 0  o 73.39510 15.33615  66.62779       19.83970  66.62779       19.83970  66.62779       19.83970  73.39510 15.33615  73.39510 15.33615  0.000000       0.000000 
1 1 1 27 21 1  o 68.78983 9.347502  52.60429       12.86026  52.60429       12.86026  ?              ?         68.78983 9.347502  ?        ?         ?              ?        
1 1 1 27 21 2  o 56.98928 13.08315  40.68108       14.60512  40.68108       14.60512  ?              ?         56.98928 13.08315  ?        ?         ?              ?        
1 1 1 27 21 3  o 62.61267 12.17493  47.66051       14.70206  47.66051       14.70206  ?              ?         62.61267 12.17493  ?        ?         ?              ?        
1 1 1 27 21 4  o 48.62624 14.14078  31.18129       14.57281  31.18129       14.57281  ?              ?         48.62624 14.14078  ?        ?         ?              ?        
1 1 1 27 21 5  o 48.44276 13.99137  30.82585       14.31431  30.82585       14.31431  ?              ?         48.44276 13.99137  ?        ?         ?              ?        
1 1 1 27 21 6  o 31.76415 13.51605  7.367185       15.05749  7.367185       15.05749  ?              ?         31.76415 13.51605  ?        ?         ?              ?        
1 1 1 27 21 7  o 79.19254 9.874106  71.28075       15.63911  71.28075       15.63911  ?              ?         79.19254 9.874106  ?        ?         ?              ?        
1 1 1 27 21 8  o 37.77898 14.48587  18.57952       15.38061  18.57952       15.38061  ?              ?         37.77898 14.48587  ?        ?         ?              ?        
1 1 1 27 21 9  o 36.48211 14.34910  17.19010       15.31599  17.19010       15.31599  ?              ?         36.48211 14.34910  ?        ?         ?              ?        
1 1 1 27 21 10 o 24.78794 11.70887  -9.112044      15.44524  -9.112044      15.44524  ?              ?         24.78794 11.70887  ?        ?         ?              ?        
1 1 1 27 22 1  o 72.59454 9.191423  59.32522       13.34494  59.32522       13.34494  ?              ?         72.59454 9.191423  ?        ?         ?              ?        
1 1 1 27 22 2  o 55.34922 13.45218  40.16408       14.76668  40.16408       14.76668  ?              ?         55.34922 13.45218  ?        ?         ?              ?        
1 1 1 27 22 3  o 42.76284 13.59495  24.62191       13.05413  24.62191       13.05413  ?              ?         42.76284 13.59495  ?        ?         ?              ?        
1 1 1 27 22 4  o 35.28529 14.28860  14.99287       15.70374  14.99287       15.70374  ?              ?         35.28529 14.28860  ?        ?         ?              ?        
1 1 1 27 22 5  o 49.51196 14.52864  34.60638       15.31599  34.60638       15.31599  ?              ?         49.51196 14.52864  ?        ?         ?              ?        
1 1 1 27 22 6  o 52.97193 14.62528  39.29165       15.99454  39.29165       15.99454  ?              ?         52.97193 14.62528  ?        ?         ?              ?        
1 1 1 28 0  0  o 24.27850 16.18379  -3.812841      20.42132  -3.812841      20.42132  -3.812841      20.42132  24.27850 16.18379  24.27850 16.18379  0.000000       0.000000 
1 1 1 28 0  1  o 99.84206 6.712383  101.8804       13.28032  101.8804       13.28032  101.8804       13.28032  99.84206 6.712383  99.84206 6.712383  0.000000       0.000000 
1 1 1 28 0  2  o 143.5396 4.942744  207.7352       14.15275  207.7352       14.15275  207.7352       14.15275  143.5396 4.942744  143.5396 4.942744  0.000000       0.000000 
1 1 1 28 0  3  o 24.65537 15.01401  6.688628       13.60344  6.688628       13.60344  6.688628       13.60344  24.65537 15.01401  24.65537 15.01401  0.000000       0.000000 
1 1 1 28 0  4  o 72.70260 9.748400  54.99538       14.02350  54.99538       14.02350  54.99538       14.02350  72.70260 9.748400  72.70260 9.748400  0.000000       0.000000 
1 1 1 28 0  5  o 40.44066 16.56467  23.74948       13.15107  23.74948       13.15107  23.74948       13.15107  40.44066 16.56467  40.44066 16.56467  0.000000       0.000000 
1 1 1 28 0  6  o 82.82796 8.366352  71.63618       13.60344  71.63618       13.60344  71.63618       13.60344  82.82796 8.366352  82.82796 8.366352  0.000000       0.000000 
1 1 1 28 0  7  o 27.00824 16.32863  8.756610       15.83298  8.756610       15.83298  8.756610       15.83298  27.00824 16.32863  27.00824 16.32863  0.000000       0.000000 
1 1 1 28 0  8  o 53.72862 16.60292  37.41754       15.57449  37.41754       15.57449  37.41754       15.57449  53.72862 16.60292  53.72862 16.60292  0.000000       0.000000 
1 1 1 28 0  9  o 99.27824 8.534223  102.4297       16.70542  102.4297       16.70542  102.4297       16.70542  99.27824 8.534223  99.27824 8.534223  0.000000       0.000000 
1 1 1 28 0  10 o 24.48654 15.35189  5.266891       15.18674  5.266891       15.18674  5.266891       15.18674  24.48654 15.35189  24.48654 15.35189  0.000000       0.000000 
1 1 1 28 0  11 o 104.9256 7.245223  113.1574       15.05749  113.1574       15.05749  113.1574       15.05749  104.9256 7.245223  104.9256 7.245223  0.000000       0.000000 
1 1 1 28 0  12 o 52.97987 15.69381  35.99580       14.44356  35.99580       14.44356  35.99580       14.44356  52.97987 15.69381  52.97987 15.69381  0.000000       0.000000 
1 1 1 28 0  13 o 53.37807 17.14110  38.09610       16.09148  38.09610       16.09148  38.09610       16.09148  53.37807 17.14110  53.37807 17.14110  0.000000       0.000000 
1 1 1 28 0  14 o 91.41538 9.906965  88.95552       17.73941  88.95552       17.73941  88.95552       17.73941  91.41538 9.906965  91.41538 9.906965  0.000000       0.000000 
1 1 1 28 0  15 o 26.86323 16.94243  6.882501       18.83802  6.882501       18.83802  6.882501       18.83802  26.86323 16.94243  26.86323 16.94243  0.000000       0.000000 
1 1 1 28 0  16 o 101.4502 10.20407  109.7646       20.32438  109.7646       20.32438  109.7646       20.32438  101.4502 10.20407  101.4502 10.20407  0.000000       0.000000 
1 1 1 28 0  17 o 111.3200 10.05259  131.9308       22.03693  131.9308       22.03693  131.9308       22.03693  111.3200 10.05259  111.3200 10.05259  0.000000       0.000000 
1 1 1 28 0  18 o 108.4310 9.946211  125.3714       21.22912  125.3714       21.22912  125.3714       21.22912  108.4310 9.946211  108.4310 9.946211  0.000000       0.000000 
1 1 1 28 0  19 o 60.20942 22.09337  55.31851       24.49266  55.31851       24.49266  55.31851       24.49266  60.20942 22.09337  60.20942 22.09337  0.000000       0.000000 
1 1 1 28 0  20 o 43.78872 22.08797  35.38188       23.68485  35.38188       23.68485  35.38188       23.68485  43.78872 22.08797  43.78872 22.08797  0.000000       0.000000 
1 1 1 28 0  23 o 16.11587 11.44753  -12.66639      14.37893  -12.66639      14.37893  -12.66639      14.37893  16.11587 11.44753  16.11587 11.44753  0.000000       0.000000 
1 1 1 28 1  0  o 23.96126 15.00912  4.717583       14.47587  4.717583       14.47587  4.717583       14.47587  23.96126 15.00912  23.96126 15.00912  0.000000       0.000000 
1 1 1 28 1  1  o 32.72050 8.506740  9.435166       5.169954  9.532103       10.33991  9.338230       10.33991  32.80490 12.03337  32.63610 12.02733  0.1688042      17.01348 
1 1 1 28 1  2  o 38.06995 8.045761  15.44524       4.685271  13.40957       9.370542  17.48091       9.370542  35.92427 11.52812  40.21564 11.22673  -4.291378      16.09152 
1 1 1 28 1  3  o 247.6604 1.744487  614.9984       6.107008  637.0676       12.21402  592.9292       12.21402  252.1159 2.422302  243.2048 2.511055  8.911072       3.488975 
1 1 1 28 1  4  o 103.4075 3.160960  108.0359       4.604490  118.9736       9.208981  97.09821       9.208981  108.6962 4.236111  98.11891 4.692766  10.57727       6.321921 
1 1 1 28 1  5  f 91.18206 3.462990  84.01176       4.459085  78.84180       8.918171  89.18171       8.918171  88.34710 5.047235  94.01702 4.742850  -5.669922      6.925981 
1 1 1 28 1  6  o 116.9297 3.067123  138.0539       5.056861  125.8884       10.11372  150.2195       10.11372  111.7276 4.526063  122.1317 4.140497  -10.40415      6.134245 
1 1 1 28 1  7  o 108.0924 3.375114  118.0850       5.153798  124.3697       10.30760  111.8003       10.30760  110.9995 4.643082  105.1853 4.899732  5.814209       6.750228 
1 1 1 28 1  8  o 47.22182 7.845297  24.50881       5.186110  19.80739       10.37222  29.21024       10.37222  42.46830 11.79720  51.97535 10.34509  -9.507050      15.69059 
1 1 1 28 1  9  o 45.16735 7.305283  22.40852       4.620646  16.51154       9.241293  28.30550       9.241293  38.92949 11.24137  51.40521 9.332749  -12.47572      14.61057 
1 1 1 28 1  10 o 104.6079 3.517287  111.0571       5.186110  121.3647       10.37222  100.7495       10.37222  109.5347 4.734674  99.68114 5.202700  9.853554       7.034574 
1 1 1 28 1  11 o 106.0784 3.854006  114.4660       5.767730  123.4973       11.53546  105.4347       11.53546  110.3353 5.227458  101.8215 5.664551  8.513771       7.708013 
1 1 1 28 1  12 o 59.88898 9.927448  37.86992       11.89089  37.86992       11.89089  ?              ?         59.88898 9.927448  ?        ?         ?              ?        
1 1 1 28 1  13 o 119.6797 3.814813  146.2289       6.430130  131.2199       12.86026  161.2379       12.86026  113.4092 5.669847  125.9502 5.105295  -12.54099      7.629627 
1 1 1 28 1  14 o 74.74596 5.827510  59.32522       5.961604  42.84600       11.92321  75.80446       11.92321  63.72246 9.355577  85.76945 6.950731  -22.04699      11.65502 
1 1 1 28 1  15 o 47.26502 13.63574  25.97902       13.60344  25.97902       13.60344  ?              ?         47.26502 13.63574  ?        ?         ?              ?        
1 1 1 28 1  16 o 152.7180 3.505836  237.9310       7.544902  215.2317       15.08980  260.6303       15.08980  145.2862 5.193129  160.1498 4.711153  -14.86357      7.011672 
1 1 1 28 1  17 o 26.85444 12.01222  -2.455728      13.28032  -2.455728      13.28032  ?              ?         26.85444 12.01222  ?        ?         ?              ?        
1 1 1 28 1  18 o 103.7952 5.030509  112.4465       7.383341  110.5401       14.76668  114.3529       14.76668  102.8768 7.176877  104.7135 7.050992  -1.836716      10.06102 
1 1 1 28 1  19 o 30.29710 13.20600  2.100294       15.02518  2.100294       15.02518  ?              ?         30.29710 13.20600  ?        ?         ?              ?        
1 1 1 28 1  20 o 67.51546 13.82922  55.44776       18.03021  55.44776       18.03021  ?              ?         67.51546 13.82922  ?        ?         ?              ?        
1 1 1 28 1  21 o 35.51774 14.95812  9.887537       18.12715  9.887537       18.12715  ?              ?         35.51774 14.95812  ?        ?         ?              ?        
1 1 1 28 1  23 o 32.57255 14.20127  6.494755       17.38397  6.494755       17.38397  ?              ?         32.57255 14.20127  ?        ?         ?              ?        
1 1 1 28 1  24 o 76.19618 9.308250  66.17542       14.18506  66.17542       14.18506  ?              ?         76.19618 9.308250  ?        ?         ?              ?        
1 1 1 28 2  0  o 73.61211 9.445981  57.70961       13.53882  57.70961       13.53882  57.70961       13.53882  73.61211 9.445981  73.61211 9.445981  0.000000       0.000000 
1 1 1 28 2  1  o 56.90029 6.389148  35.10722       4.766051  48.37138       9.532103  21.84306       9.532103  68.91550 6.915791  44.88508 10.74508  24.03042       12.77830 
1 1 1 28 2  2  o 73.11285 4.237608  54.34914       4.362149  60.16534       8.724298  48.53295       8.724298  77.09040 5.658485  69.13530 6.309582  7.955101       8.475216 
1 1 1 28 2  3  o 81.58487 3.475961  67.22556       4.006714  70.56987       8.013429  63.88124       8.013429  83.63446 4.790746  79.53528 5.037657  4.099182       6.951923 
1 1 1 28 2  4  o 113.7817 3.123434  130.4767       5.024549  134.0311       10.04910  126.9224       10.04910  115.3436 4.356156  112.2198 4.477417  3.123825       6.246868 
1 1 1 28 2  5  o 160.0833 2.534872  257.6899       5.735418  247.6085       11.47084  267.7713       11.47084  156.9345 3.654656  163.2321 3.513657  -6.297607      5.069744 
1 1 1 28 2  6  o 65.46055 5.032856  44.26773       4.572178  34.67101       9.144357  53.86446       9.144357  58.13039 7.865384  72.79071 6.281266  -14.66032      10.06571 
1 1 1 28 2  7  o 40.55378 8.362158  17.88481       5.089174  17.54553       10.17835  18.22409       10.17835  40.21349 11.85774  40.89408 11.79393  -0.6805916     16.72432 
1 1 1 28 2  8  o 91.47047 4.133292  85.32040       5.315359  74.83508       10.63072  95.80572       10.63072  85.73895 6.199469  97.20200 5.468364  -11.46305      8.266584 
1 1 1 28 2  9  o 41.87607 8.151980  19.09652       5.250735  27.07763       10.50147  11.11540       10.50147  49.72704 10.85902  34.02510 12.16145  15.70194       16.30396 
1 1 1 28 2  10 o 76.24821 5.414446  60.63387       5.719262  74.25347       11.43852  47.01427       11.43852  85.17931 6.714380  67.31712 8.495999  17.86219       10.82889 
1 1 1 28 2  11 o 115.7100 3.568023  135.7921       5.832355  142.9815       11.66471  128.6026       11.66471  118.8167 4.908700  112.6033 5.179557  6.213348       7.136046 
1 1 1 28 2  12 o 39.67402 12.34217  17.31935       10.82459  17.31935       10.82459  ?              ?         39.67402 12.34217  ?        ?         ?              ?        
1 1 1 28 2  13 o 59.60455 10.89480  39.13009       12.50483  39.13009       12.50483  ?              ?         59.60455 10.89480  ?        ?         ?              ?        
1 1 1 28 2  14 o 31.66595 12.75119  6.785565       12.40789  6.785565       12.40789  ?              ?         31.66595 12.75119  ?        ?         ?              ?        
1 1 1 28 2  15 o 76.92332 5.810749  61.95866       6.317038  64.46287       12.63408  59.45447       12.63408  78.55106 8.041951  75.29560 8.389650  3.255455       11.62150 
1 1 1 28 2  16 o 118.3681 4.594724  145.0334       7.641840  163.4352       15.28368  126.6316       15.28368  126.1413 6.058160  110.5950 6.909751  15.54626       9.189448 
1 1 1 28 2  17 o 67.77937 10.44031  50.11625       14.15275  50.11625       14.15275  ?              ?         67.77937 10.44031  ?        ?         ?              ?        
1 1 1 28 2  18 o 38.28567 14.93623  14.63743       16.51154  14.63743       16.51154  ?              ?         38.28567 14.93623  ?        ?         ?              ?        
1 1 1 28 2  19 o 63.36808 13.64797  48.33907       16.80235  48.33907       16.80235  ?              ?         63.36808 13.64797  ?        ?         ?              ?        
1 1 1 28 2  20 o 38.02699 14.86897  15.25136       16.38229  15.25136       16.38229  ?              ?         38.02699 14.86897  ?        ?         ?              ?        
1 1 1 28 2  21 o 63.57249 14.23296  50.56861       17.64247  50.56861       17.64247  ?              ?         63.57249 14.23296  ?        ?         ?              ?        
1 1 1 28 2  22 o 66.35999 15.95009  59.00210       20.93831  59.00210       20.93831  ?              ?         66.35999 15.95009  ?        ?         ?              ?        
1 1 1 28 2  23 o 23.13461 11.30983  -23.49098      17.41628  -23.49098      17.41628  ?              ?         23.13461 11.30983  ?        ?         ?              ?        
1 1 1 28 2  24 o 33.00195 13.63328  11.56777       14.60512  11.56777       14.60512  ?              ?         33.00195 13.63328  ?        ?         ?              ?        
1 1 1 28 3  0  o 67.33865 12.07909  50.21318       14.79899  50.21318       14.79899  50.21318       14.79899  67.33865 12.07909  67.33865 12.07909  0.000000       0.000000 
1 1 1 28 3  1  o 51.65854 6.660133  28.38628       4.685271  28.01469       9.370542  28.75787       9.370542  51.29437 9.491222  52.02271 9.345917  -0.7283363     13.32027 
1 1 1 28 3  2  o 52.55703 6.650395  31.40747       4.685271  11.76165       9.370542  51.05330       9.370542  34.26173 11.54049  70.85233 6.612727  -36.59060      13.30079 
1 1 1 28 3  3  o 180.4287 2.274153  326.9673       5.800042  338.6320       11.60008  315.3026       11.60008  183.6612 3.158012  177.1962 3.273231  6.464981       4.548305 
1 1 1 28 3  4  o 43.15512 7.532063  20.22745       4.588334  17.44860       9.176668  23.00630       9.176668  40.14544 11.07537  46.16480 10.21098  -6.019360      15.06413 
1 1 1 28 3  5  o 80.89694 4.646213  66.61163       5.315359  66.01385       10.63072  67.20940       10.63072  80.52748 6.600678  81.26641 6.540659  -0.7389297     9.292426 
1 1 1 28 3  6  o 73.10641 5.145017  56.23940       5.073017  37.28830       10.14603  75.19052       10.14603  60.14509 8.434632  86.06773 5.894215  -25.92264      10.29003 
1 1 1 28 3  7  o 116.7628 3.388751  138.3609       5.557701  156.7466       11.11540  119.9753       11.11540  124.6359 4.459150  108.8897 5.103971  15.74616       6.777503 
1 1 1 28 3  8  o 44.94368 8.344324  22.32774       5.396140  19.80739       10.79228  24.84809       10.79228  42.41194 12.11622  47.47542 11.47642  -5.063477      16.68865 
1 1 1 28 3  9  o 102.3679 3.863190  106.4041       5.590013  102.6236       11.18003  110.1846       11.18003  100.5213 5.561021  104.2144 5.363953  -3.693077      7.726380 
1 1 1 28 3  10 f 113.8922 3.636060  133.2394       5.735418  102.6559       11.47084  163.8229       11.47084  100.4657 5.708831  127.3187 4.504771  -26.85302      7.272119 
1 1 1 28 3  11 o 127.2433 3.305991  164.1622       5.929292  179.4297       11.85858  148.8947       11.85858  133.2426 4.449996  121.2439 4.890382  11.99869       6.611982 
1 1 1 28 3  12 o 29.13075 12.27382  2.908099       12.21402  2.908099       12.21402  ?              ?         29.13075 12.27382  ?        ?         ?              ?        
1 1 1 28 3  13 o 60.48335 9.963449  38.87159       12.05246  38.87159       12.05246  ?              ?         60.48335 9.963449  ?        ?         ?              ?        
1 1 1 28 3  14 o 34.38089 13.46346  9.790600       13.44188  9.790600       13.44188  ?              ?         34.38089 13.46346  ?        ?         ?              ?        
1 1 1 28 3  15 o 71.82548 9.807193  55.06001       14.08813  55.06001       14.08813  ?              ?         71.82548 9.807193  ?        ?         ?              ?        
1 1 1 28 3  16 o 43.73958 14.40769  22.26311       14.60512  22.26311       14.60512  ?              ?         43.73958 14.40769  ?        ?         ?              ?        
1 1 1 28 3  17 o 28.72759 12.76972  -1.324801      14.79899  -1.324801      14.79899  ?              ?         28.72759 12.76972  ?        ?         ?              ?        
1 1 1 28 3  18 o 54.87461 13.80898  36.31893       15.15443  36.31893       15.15443  ?              ?         54.87461 13.80898  ?        ?         ?              ?        
1 1 1 28 3  19 o 116.6758 5.220750  143.5147       8.578893  129.2165       17.15779  157.8129       17.15779  110.5485 7.760297  122.8031 6.985893  -12.25460      10.44150 
1 1 1 28 3  20 o 58.27458 14.64417  42.65212       17.06085  42.65212       17.06085  ?              ?         58.27458 14.64417  ?        ?         ?              ?        
1 1 1 28 3  21 o 37.73656 15.43177  14.41125       18.51490  14.41125       18.51490  ?              ?         37.73656 15.43177  ?        ?         ?              ?        
1 1 1 28 3  22 o 49.07148 17.42228  34.73563       21.51993  34.73563       21.51993  ?              ?         49.07148 17.42228  ?        ?         ?              ?        
1 1 1 28 3  23 f 59.89922 14.55308  47.36971       17.28703  47.36971       17.28703  ?              ?         59.89922 14.55308  ?        ?         ?              ?        
1 1 1 28 3  24 o 38.56075 13.98278  20.13051       13.92656  20.13051       13.92656  ?              ?         38.56075 13.98278  ?        ?         ?              ?        
1 1 1 28 4  0  o 70.54799 9.195848  51.44104       12.95720  51.44104       12.95720  51.44104       12.95720  70.54799 9.195848  70.54799 9.195848  0.000000       0.000000 
1 1 1 28 4  1  o 41.60375 8.416295  18.70877       5.266891  14.89593       10.53378  22.52161       10.53378  37.78843 12.23239  45.41908 11.56307  -7.630650      16.83259 
1 1 1 28 4  2  o 66.60040 5.611965  45.56022       5.266891  41.23038       10.53378  49.89006       10.53378  63.34979 8.313983  69.85101 7.540178  -6.501221      11.22393 
1 1 1 28 4  3  o 192.0050 2.131895  370.2172       5.783886  352.5586       11.56777  387.8758       11.56777  187.4066 3.086277  196.6035 2.941904  -9.196976      4.263790 
1 1 1 28 4  4  o 123.8557 3.176923  154.8078       5.557701  145.9543       11.11540  163.6614       11.11540  120.2816 4.620575  127.4299 4.361381  -7.148270      6.353846 
1 1 1 28 4  5  o 114.0527 3.026233  131.1391       4.879144  135.4528       9.758288  126.8254       9.758288  115.9438 4.208200  112.1616 4.350104  3.782188       6.052466 
1 1 1 28 4  6  o 52.73688 6.741438  30.01805       4.814519  38.96853       9.629039  21.06756       9.629039  61.58558 7.817609  43.88818 10.98512  17.69740       13.48288 
1 1 1 28 4  7  o 100.7451 3.935201  102.9790       5.606169  101.3957       11.21234  104.5623       11.21234  99.95930 5.608452  101.5309 5.521639  -1.571594      7.870402 
1 1 1 28 4  8  o 71.55806 5.403531  53.28284       5.363828  64.88292       10.72766  41.68275       10.72766  79.66342 6.733113  63.45269 8.453271  16.21073       10.80706 
1 1 1 28 4  9  o 23.24897 7.495841  -6.963283      5.557701  -12.82795      11.11540  -1.098615      11.11540  20.64702 9.837661  25.85092 11.31242  -5.203905      14.99168 
1 1 1 28 4  10 f 111.2617 3.646930  126.0176       5.703105  141.8829       11.40621  110.1523       11.40621  118.3915 4.817159  104.1320 5.476803  14.25945       7.293860 
1 1 1 28 4  11 o 38.08166 13.13207  15.12212       12.14939  15.12212       12.14939  ?              ?         38.08166 13.13207  ?        ?         ?              ?        
1 1 1 28 4  12 o 35.25457 12.71553  12.31095       11.50315  12.31095       11.50315  ?              ?         35.25457 12.71553  ?        ?         ?              ?        
1 1 1 28 4  13 o 36.51844 13.58404  12.82795       13.24801  12.82795       13.24801  ?              ?         36.51844 13.58404  ?        ?         ?              ?        
1 1 1 28 4  14 o 99.46153 5.028632  102.5105       7.044063  112.8989       14.08813  92.12212       14.08813  104.6838 6.728892  94.23923 7.474661  10.44462       10.05726 
1 1 1 28 4  15 o 74.38374 9.100657  58.58205       13.53882  58.58205       13.53882  ?              ?         74.38374 9.100657  ?        ?         ?              ?        
1 1 1 28 4  16 o 63.76136 12.37605  46.62653       15.21905  46.62653       15.21905  ?              ?         63.76136 12.37605  ?        ?         ?              ?        
1 1 1 28 4  17 o 26.52734 12.18612  -6.785565      14.86362  -6.785565      14.86362  ?              ?         26.52734 12.18612  ?        ?         ?              ?        
1 1 1 28 4  18 o 49.06980 14.56598  29.56567       15.31599  29.56567       15.31599  ?              ?         49.06980 14.56598  ?        ?         ?              ?        
1 1 1 28 4  19 o 49.31533 15.43729  31.01973       16.89929  31.01973       16.89929  ?              ?         49.31533 15.43729  ?        ?         ?              ?        
1 1 1 28 4  20 o 44.53949 15.94659  24.91272       18.06253  24.91272       18.06253  ?              ?         44.53949 15.94659  ?        ?         ?              ?        
1 1 1 28 4  21 o 47.48310 16.19360  30.59967       18.45027  30.59967       18.45027  ?              ?         47.48310 16.19360  ?        ?         ?              ?        
1 1 1 28 4  22 o 74.85708 14.65931  72.15318       21.16450  72.15318       21.16450  ?              ?         74.85708 14.65931  ?        ?         ?              ?        
1 1 1 28 4  23 o 55.47764 16.02307  43.45993       18.77340  43.45993       18.77340  ?              ?         55.47764 16.02307  ?        ?         ?              ?        
1 1 1 28 4  24 o 54.39346 13.62089  39.71171       14.79899  39.71171       14.79899  ?              ?         54.39346 13.62089  ?        ?         ?              ?        
1 1 1 28 5  0  o 29.11773 16.12939  12.73101       13.57113  12.73101       13.57113  12.73101       13.57113  29.11773 16.12939  29.11773 16.12939  0.000000       0.000000 
1 1 1 28 5  1  o 76.02283 4.386837  59.58372       4.604490  44.97860       9.208981  74.18884       9.208981  66.41709 6.932689  85.62858 5.377282  -19.21149      8.773673 
1 1 1 28 5  2  f 167.5424 2.206179  282.1502       5.218422  263.2153       10.43684  301.0852       10.43684  161.8916 3.223405  173.1932 3.013065  -11.30157      4.412357 
1 1 1 28 5  3  o 45.15438 7.613038  21.92384       5.169954  32.34452       10.33991  11.50315       10.33991  55.87054 9.253453  34.43823 12.09161  21.43231       15.22608 
1 1 1 28 5  4  o 82.48688 4.130083  69.51973       4.766051  57.96811       9.532103  81.07134       9.532103  75.48479 6.313923  89.48898 5.325853  -14.00419      8.260166 
1 1 1 28 5  5  o 52.00780 6.861725  30.76123       4.911457  11.34159       9.822913  50.18087       9.822913  33.94858 11.79821  70.06702 7.009655  -36.11844      13.72345 
1 1 1 28 5  6  o 92.64543 4.072605  87.21066       5.331515  91.24969       10.66303  83.17164       10.66303  94.82526 5.622463  90.46561 5.893417  4.359657       8.145210 
1 1 1 28 5  7  o 70.51206 5.305025  51.40873       5.234579  43.07218       10.46916  59.74528       10.46916  64.60062 8.102985  76.42350 6.849437  -11.82288      10.61005 
1 1 1 28 5  8  o 169.1711 2.458859  288.0149       5.880823  279.7268       11.76165  296.3030       11.76165  166.7215 3.527334  171.6207 3.426640  -4.899231      4.917718 
1 1 1 28 5  9  o 148.1506 2.955756  221.6133       6.187789  231.8078       12.37558  211.4188       12.37558  151.5912 4.081893  144.7100 4.275993  6.881180       5.911511 
1 1 1 28 5  10 o 83.30807 4.530702  70.98994       5.331515  74.89972       10.66303  67.08015       10.66303  85.65466 6.224431  80.96150 6.585248  4.693153       9.061403 
1 1 1 28 5  11 o 95.45909 4.299324  93.80235       5.735418  77.58163       11.47084  110.0231       11.47084  86.96293 6.595244  103.9553 5.517199  -16.99232      8.598647 
1 1 1 28 5  12 o 49.98557 12.97809  28.62862       13.08645  28.62862       13.08645  ?              ?         49.98557 12.97809  ?        ?         ?              ?        
1 1 1 28 5  13 o 29.92922 12.35693  4.652959       11.98783  4.652959       11.98783  ?              ?         29.92922 12.35693  ?        ?         ?              ?        
1 1 1 28 5  14 o 53.60309 12.51279  32.89383       13.18338  32.89383       13.18338  ?              ?         53.60309 12.51279  ?        ?         ?              ?        
1 1 1 28 5  15 o 66.02849 10.39907  47.04658       13.73269  47.04658       13.73269  ?              ?         66.02849 10.39907  ?        ?         ?              ?        
1 1 1 28 5  16 f 52.81540 14.45207  33.86320       15.70374  33.86320       15.70374  ?              ?         52.81540 14.45207  ?        ?         ?              ?        
1 1 1 28 5  17 o 56.61852 13.42649  38.19304       14.99287  38.19304       14.99287  ?              ?         56.61852 13.42649  ?        ?         ?              ?        
1 1 1 28 5  18 o 38.74895 14.79697  15.96223       15.99454  15.96223       15.99454  ?              ?         38.74895 14.79697  ?        ?         ?              ?        
1 1 1 28 5  19 o 35.36798 14.51736  10.56609       16.44692  10.56609       16.44692  ?              ?         35.36798 14.51736  ?        ?         ?              ?        
1 1 1 28 5  20 o 23.45075 11.54954  -32.47377      19.32270  -32.47377      19.32270  ?              ?         23.45075 11.54954  ?        ?         ?              ?        
1 1 1 28 5  21 o 70.27557 14.56004  62.87957       19.77507  62.87957       19.77507  ?              ?         70.27557 14.56004  ?        ?         ?              ?        
1 1 1 28 5  22 o 102.9134 8.194746  115.3223       16.86698  115.3223       16.86698  ?              ?         102.9134 8.194746  ?        ?         ?              ?        
1 1 1 28 5  23 o 27.49694 12.91055  -7.754931      18.22409  -7.754931      18.22409  ?              ?         27.49694 12.91055  ?        ?         ?              ?        
1 1 1 28 5  24 o 32.32285 13.29735  10.53378       13.82963  10.53378       13.82963  ?              ?         32.32285 13.29735  ?        ?         ?              ?        
1 1 1 28 6  0  o 31.30729 17.30475  14.99287       15.57449  14.99287       15.57449  14.99287       15.57449  31.30729 17.30475  31.30729 17.30475  0.000000       0.000000 
1 1 1 28 6  1  o 76.42113 4.619412  59.48679       4.992237  58.84054       9.984474  60.13303       9.984474  75.99831 6.568879  76.84395 6.496591  -0.8456345     9.238824 
1 1 1 28 6  2  o 86.32062 4.524421  76.11142       5.493076  67.11247       10.98615  85.11037       10.98615  81.10810 6.772537  91.53313 6.001189  -10.42503      9.048841 
1 1 1 28 6  3  o 154.4979 2.610568  240.1767       5.703105  235.5560       11.40621  244.7973       11.40621  153.0025 3.727459  155.9933 3.655995  -2.990738      5.221135 
1 1 1 28 6  4  o 78.92989 4.892195  63.67122       5.460764  64.07513       10.92153  63.26731       10.92153  79.18575 6.896145  78.67403 6.941000  0.5117264      9.784390 
1 1 1 28 6  5  o 78.85962 4.712900  63.89740       5.202266  53.60596       10.40453  74.18884       10.40453  72.33445 7.191963  85.38479 6.092733  -13.05034      9.425800 
1 1 1 28 6  6  o 56.37823 6.922750  35.28493       5.153798  19.93664       10.30760  50.63324       10.30760  42.52286 11.74097  70.23360 7.338081  -27.71074      13.84550 
1 1 1 28 6  7  o 155.5838 2.680200  243.8441       5.896979  246.3160       11.79396  241.3722       11.79396  156.3782 3.770972  154.7894 3.809679  1.588776       5.360400 
1 1 1 28 6  8  o 69.71853 6.109633  50.64939       5.993915  45.04323       11.98783  56.25557       11.98783  65.69795 9.123445  73.73911 8.128545  -8.041153      12.21927 
1 1 1 28 6  9  o 48.68634 11.62537  26.33446       11.18003  26.33446       11.18003  ?              ?         48.68634 11.62537  ?        ?         ?              ?        
1 1 1 28 6  10 o 64.26852 6.982176  44.55854       6.074697  53.76752       12.14939  35.34956       12.14939  71.86592 8.452818  56.67113 11.11544  15.19479       13.96435 
1 1 1 28 6  11 o 50.42478 11.33085  28.40244       11.14771  28.40244       11.14771  ?              ?         50.42478 11.33085  ?        ?         ?              ?        
1 1 1 28 6  12 o 27.03326 11.80509  -0.4200588     12.05246  -0.4200588     12.05246  ?              ?         27.03326 11.80509  ?        ?         ?              ?        
1 1 1 28 6  13 o 34.14307 12.98606  10.53378       12.27864  10.53378       12.27864  ?              ?         34.14307 12.98606  ?        ?         ?              ?        
1 1 1 28 6  14 o 91.51440 5.249971  87.54995       6.720941  73.28410       13.44188  101.8158       13.44188  83.72009 8.027869  99.30872 6.767724  -15.58863      10.49994 
1 1 1 28 6  15 o 22.99252 10.99991  -15.86530      14.24969  -15.86530      14.24969  ?              ?         22.99252 10.99991  ?        ?         ?              ?        
1 1 1 28 6  16 o 54.82301 13.93443  36.18968       15.31599  36.18968       15.31599  ?              ?         54.82301 13.93443  ?        ?         ?              ?        
1 1 1 28 6  17 o 37.41544 14.14945  14.50818       14.50818  14.50818       14.50818  ?              ?         37.41544 14.14945  ?        ?         ?              ?        
1 1 1 28 6  18 o 49.38834 14.76732  30.47042       15.70374  30.47042       15.70374  ?              ?         49.38834 14.76732  ?        ?         ?              ?        
1 1 1 28 6  19 o 62.46697 14.27254  48.27445       17.44860  48.27445       17.44860  ?              ?         62.46697 14.27254  ?        ?         ?              ?        
1 1 1 28 6  20 o 32.88627 14.06368  6.559380       16.44692  6.559380       16.44692  ?              ?         32.88627 14.06368  ?        ?         ?              ?        
1 1 1 28 6  21 o 40.00497 16.20204  18.57952       20.19513  18.57952       20.19513  ?              ?         40.00497 16.20204  ?        ?         ?              ?        
1 1 1 28 6  22 o 33.05282 14.28957  7.625682       17.31935  7.625682       17.31935  ?              ?         33.05282 14.28957  ?        ?         ?              ?        
1 1 1 28 6  24 o 33.56026 14.00037  11.14771       15.63911  11.14771       15.63911  ?              ?         33.56026 14.00037  ?        ?         ?              ?        
1 1 1 28 7  0  o 25.14893 15.20574  7.496434       13.73269  7.496434       13.73269  7.496434       13.73269  25.14893 15.20574  25.14893 15.20574  0.000000       0.000000 
1 1 1 28 7  1  f 33.27106 7.929478  10.87306       4.539866  6.947125       9.079732  14.79899       9.079732  29.41456 11.17307  37.12755 11.25474  -7.712990      15.85896 
1 1 1 28 7  2  o 85.96910 4.183379  75.23899       5.073017  81.36215       10.14603  69.11582       10.14603  89.53036 5.666254  82.40784 6.155989  7.122520       8.366758 
1 1 1 28 7  3  o 77.24023 4.767271  60.98930       5.202266  57.90349       10.40453  64.07513       10.40453  75.24268 6.913983  79.23778 6.565387  -3.995094      9.534541 
1 1 1 28 7  4  o 117.4317 3.320760  139.4757       5.509233  132.2539       11.01847  146.6974       11.01847  114.3568 4.817582  120.5066 4.571728  -6.149780      6.641520 
1 1 1 28 7  5  o 101.8825 3.679155  105.4347       5.283047  95.54722       10.56609  115.3223       10.56609  97.03011 5.444751  106.7349 4.949688  -9.704834      7.358310 
1 1 1 28 7  6  o 131.3189 3.218926  174.2921       5.977760  172.6442       11.95552  175.9400       11.95552  130.6915 4.573947  131.9464 4.530446  -1.254898      6.437852 
1 1 1 28 7  7  f 147.0386 2.915383  218.2206       6.058540  209.3508       12.11708  227.0902       12.11708  144.0225 4.206662  150.0547 4.037553  -6.032227      5.830767 
1 1 1 28 7  8  o 89.96832 4.853461  83.93098       6.058540  65.69073       12.11708  102.1712       12.11708  79.83128 7.589180  100.1054 6.052164  -20.27407      9.706923 
1 1 1 28 7  9  o 45.23813 12.06139  22.94167       11.11540  22.94167       11.11540  ?              ?         45.23813 12.06139  ?        ?         ?              ?        
1 1 1 28 7  10 o 97.12363 4.390827  97.11436       5.977760  82.62233       11.95552  111.6064       11.95552  89.66302 6.666917  104.5842 5.715737  -14.92121      8.781653 
1 1 1 28 7  11 o 42.59385 12.74681  20.45363       11.69702  20.45363       11.69702  ?              ?         42.59385 12.74681  ?        ?         ?              ?        
1 1 1 28 7  12 o 113.8574 3.899570  133.3848       6.187789  158.9761       12.37558  107.7935       12.37558  125.0957 4.946445  102.6191 6.029863  22.47661       7.799139 
1 1 1 28 7  13 o 84.06041 5.909667  75.59442       6.769409  53.41209       13.53882  97.77676       13.53882  70.86613 9.552391  97.25468 6.960496  -26.38856      11.81933 
1 1 1 28 7  14 o 38.56890 13.88027  15.80067       13.70038  15.80067       13.70038  ?              ?         38.56890 13.88027  ?        ?         ?              ?        
1 1 1 28 7  15 o 33.28064 13.47364  8.433488       13.95888  8.433488       13.95888  ?              ?         33.28064 13.47364  ?        ?         ?              ?        
1 1 1 28 7  16 o 35.41202 13.81301  11.76165       14.12044  11.76165       14.12044  ?              ?         35.41202 13.81301  ?        ?         ?              ?        
1 1 1 28 7  17 o 78.51118 9.692284  66.88628       15.21905  66.88628       15.21905  ?              ?         78.51118 9.692284  ?        ?         ?              ?        
1 1 1 28 7  18 o 37.50078 14.61503  14.60512       15.80067  14.60512       15.80067  ?              ?         37.50078 14.61503  ?        ?         ?              ?        
1 1 1 28 7  19 o 78.44685 10.75058  68.79270       16.86698  68.79270       16.86698  ?              ?         78.44685 10.75058  ?        ?         ?              ?        
1 1 1 28 7  20 o 80.18739 11.96788  75.15821       19.19345  75.15821       19.19345  ?              ?         80.18739 11.96788  ?        ?         ?              ?        
1 1 1 28 7  21 o 32.54542 14.68550  2.035670       20.25976  2.035670       20.25976  ?              ?         32.54542 14.68550  ?        ?         ?              ?        
1 1 1 28 7  22 o 46.11055 15.74788  29.79186       17.44860  29.79186       17.44860  ?              ?         46.11055 15.74788  ?        ?         ?              ?        
1 1 1 28 8  0  o 166.6216 4.477141  279.5976       14.89593  279.5976       14.89593  279.5976       14.89593  166.6216 4.477141  166.6216 4.477141  0.000000       0.000000 
1 1 1 28 8  1  o 47.45300 8.064003  24.91272       5.379983  20.48594       10.75997  29.33949       10.75997  43.04770 12.03452  51.85831 10.73699  -8.810616      16.12801 
1 1 1 28 8  2  o 96.39971 4.208198  94.75556       5.719262  86.30592       11.43852  103.2052       11.43852  92.01711 6.215434  100.7823 5.674867  -8.765213      8.416396 
1 1 1 28 8  3  o 116.0487 2.875997  136.1475       4.701427  122.3340       9.402855  149.9610       9.402855  110.0972 4.270253  122.0003 3.853619  -11.90317      5.751995 
1 1 1 28 8  4  o 52.67461 7.148722  30.08267       5.169954  37.54679       10.33991  22.61855       10.33991  60.14099 8.596390  45.20823 11.42449  14.93277       14.29744 
1 1 1 28 8  5  o 40.40142 12.75340  17.80403       11.50315  17.80403       11.50315  ?              ?         40.40142 12.75340  ?        ?         ?              ?        
1 1 1 28 8  6  o 86.42220 4.536991  76.88691       5.476921  63.33194       10.95384  90.44189       10.95384  78.57990 6.969874  94.26450 5.810163  -15.68459      9.073981 
1 1 1 28 8  7  f 155.3253 2.831796  243.3594       6.220101  246.1544       12.44020  240.5644       12.44020  156.2251 3.981500  154.4256 4.027894  1.799454       5.663592 
1 1 1 28 8  8  o 121.4574 3.258301  149.9933       5.557701  129.8628       11.11540  170.1238       11.11540  113.1704 4.910915  129.7445 4.283574  -16.57413      6.516601 
1 1 1 28 8  9  o 81.76286 4.698305  68.72808       5.428452  65.69073       10.85690  71.76543       10.85690  79.90544 6.793595  83.62027 6.491790  -3.714828      9.396609 
1 1 1 28 8  10 o 42.53252 13.23117  20.38901       12.44020  20.38901       12.44020  ?              ?         42.53252 13.23117  ?        ?         ?              ?        
1 1 1 28 8  11 o 105.3689 4.265309  114.2237       6.300881  131.1230       12.60176  97.32439       12.60176  113.3880 5.556919  97.34985 6.472410  16.03820       8.530618 
1 1 1 28 8  12 o 95.06503 4.895572  93.41461       6.575536  88.89090       13.15107  97.93832       13.15107  92.68577 7.094440  97.44431 6.747994  -4.758537      9.791144 
1 1 1 28 8  13 o 102.8751 4.666674  109.1991       6.785565  113.3189       13.57113  105.0793       13.57113  104.8774 6.469994  100.8728 6.726853  4.004654       9.333348 
1 1 1 28 8  14 o 28.11804 12.47283  -1.357113      14.02350  -1.357113      14.02350  ?              ?         28.11804 12.47283  ?        ?         ?              ?        
1 1 1 28 8  15 o 65.46836 10.83352  47.14352       14.18506  47.14352       14.18506  ?              ?         65.46836 10.83352  ?        ?         ?              ?        
1 1 1 28 8  16 o 37.21234 14.48457  13.66807       15.50986  13.66807       15.50986  ?              ?         37.21234 14.48457  ?        ?         ?              ?        
1 1 1 28 8  17 o 61.16075 13.68475  45.26941       16.31767  45.26941       16.31767  ?              ?         61.16075 13.68475  ?        ?         ?              ?        
1 1 1 28 8  18 o 96.88441 8.721366  101.0726       16.89929  101.0726       16.89929  ?              ?         96.88441 8.721366  ?        ?         ?              ?        
1 1 1 28 8  19 o 40.50511 15.80250  19.12883       18.48259  19.12883       18.48259  ?              ?         40.50511 15.80250  ?        ?         ?              ?        
1 1 1 28 8  20 o 85.70589 10.70716  83.52708       18.35334  83.52708       18.35334  ?              ?         85.70589 10.70716  ?        ?         ?              ?        
1 1 1 28 8  21 o 37.37500 14.94273  16.22073       16.86698  16.22073       16.86698  ?              ?         37.37500 14.94273  ?        ?         ?              ?        
1 1 1 28 8  22 o 35.47467 14.30284  14.73437       15.63911  14.73437       15.63911  ?              ?         35.47467 14.30284  ?        ?         ?              ?        
1 1 1 28 9  0  o 96.48898 7.801663  96.35503       14.86362  96.35503       14.86362  96.35503       14.86362  96.48898 7.801663  96.48898 7.801663  0.000000       0.000000 
1 1 1 28 9  1  o 39.58704 8.642118  17.02854       5.363828  19.64583       10.72766  14.41125       10.72766  42.12833 12.09437  37.04575 12.34792  5.082584       17.28424 
1 1 1 28 9  2  o 128.2852 3.012417  166.5371       5.444608  150.0256       10.88922  183.0487       10.88922  121.8498 4.468297  134.7207 4.041404  -12.87096      6.024834 
1 1 1 28 9  3  o 29.82312 8.118394  6.834033       4.862988  4.749896       9.725976  8.918171       9.725976  28.11519 11.30260  31.53105 11.65695  -3.415859      16.23679 
1 1 1 28 9  4  o 113.0736 3.313610  129.5881       5.283047  118.1981       10.56609  140.9782       10.56609  108.0370 4.890036  118.1101 4.472984  -10.07314      6.627219 
1 1 1 28 9  5  o 62.19341 6.438126  40.43874       5.654637  42.81368       11.30927  38.06379       11.30927  64.10274 8.821211  60.28409 9.379984  3.818649       12.87625 
1 1 1 28 9  6  o 207.0306 2.198219  431.2065       6.430130  452.4679       12.86026  409.9450       12.86026  212.1655 3.030715  201.8958 3.184876  10.26970       4.396438 
1 1 1 28 9  7  o 35.61023 12.76036  12.63408       11.56777  12.63408       11.56777  ?              ?         35.61023 12.76036  ?        ?         ?              ?        
1 1 1 28 9  8  o 53.29065 11.51370  31.76291       11.92321  31.76291       11.92321  ?              ?         53.29065 11.51370  ?        ?         ?              ?        
1 1 1 28 9  9  o 160.8267 3.014673  261.7613       6.850189  274.7507       13.70038  248.7717       13.70038  164.8651 4.155027  156.7884 4.369068  8.076706       6.029346 
1 1 1 28 9  10 o 91.23769 5.188420  86.30592       6.672472  94.12548       13.34494  78.48637       13.34494  95.52295 6.985203  86.95242 7.673705  8.570526       10.37684 
1 1 1 28 9  11 o 75.89925 5.795332  60.27843       6.220101  59.45447       12.44020  61.10240       12.44020  75.35645 8.254239  76.44204 8.137016  -1.085594      11.59066 
1 1 1 28 9  12 o 84.61838 5.668538  75.28745       6.720941  64.04280       13.44188  86.53210       13.44188  77.97404 8.619459  91.26270 7.364389  -13.28866      11.33708 
1 1 1 28 9  13 o 105.2828 4.633784  114.6114       6.898657  112.8019       13.79731  116.4209       13.79731  104.4234 6.606428  106.1421 6.499454  -1.718689      9.267568 
1 1 1 28 9  14 o 54.94534 11.67226  34.63869       12.44020  34.63869       12.44020  ?              ?         54.94534 11.67226  ?        ?         ?              ?        
1 1 1 28 9  15 f 60.09781 12.75258  42.32900       14.86362  42.32900       14.86362  ?              ?         60.09781 12.75258  ?        ?         ?              ?        
1 1 1 28 9  16 o 32.34788 13.62048  6.139321       15.02518  6.139321       15.02518  ?              ?         32.34788 13.62048  ?        ?         ?              ?        
1 1 1 28 9  17 o 62.93144 12.40516  46.65884       15.05749  46.65884       15.05749  ?              ?         62.93144 12.40516  ?        ?         ?              ?        
1 1 1 28 9  18 o 34.24685 14.52394  7.851868       17.28703  7.851868       17.28703  ?              ?         34.24685 14.52394  ?        ?         ?              ?        
1 1 1 28 9  19 o 44.92454 15.93463  26.88376       17.99790  26.88376       17.99790  ?              ?         44.92454 15.93463  ?        ?         ?              ?        
1 1 1 28 9  20 o 42.31039 16.60981  23.65254       20.48594  23.65254       20.48594  ?              ?         42.31039 16.60981  ?        ?         ?              ?        
1 1 1 28 9  21 o 28.94805 13.07955  -0.1292489     16.12379  -0.1292489     16.12379  ?              ?         28.94805 13.07955  ?        ?         ?              ?        
1 1 1 28 9  22 o 30.23822 13.55589  3.780529       16.99622  3.780529       16.99622  ?              ?         30.23822 13.55589  ?        ?         ?              ?        
1 1 1 28 10 0  o 72.31836 10.01875  55.15695       14.18506  55.15695       14.18506  55.15695       14.18506  72.31836 10.01875  72.31836 10.01875  0.000000       0.000000 
1 1 1 28 10 1  f 112.6095 3.645112  128.6996       5.800042  134.7419       11.60008  122.6572       11.60008  115.2924 5.030724  109.9266 5.276285  5.365791       7.290224 
1 1 1 28 10 2  o 51.56692 10.54649  29.08099       10.50147  29.08099       10.50147  ?              ?         51.56692 10.54649  ?        ?         ?              ?        
1 1 1 28 10 3  o 41.36940 12.23785  18.96727       10.82459  18.96727       10.82459  ?              ?         41.36940 12.23785  ?        ?         ?              ?        
1 1 1 28 10 4  o 28.16651 11.73150  3.231221       10.95384  3.231221       10.95384  ?              ?         28.16651 11.73150  ?        ?         ?              ?        
1 1 1 28 10 5  o 143.9632 3.007532  209.5285       6.123165  210.0294       12.24633  209.0277       12.24633  144.1372 4.248151  143.7893 4.258429  0.3478851      6.015065 
1 1 1 28 10 6  o 67.92429 6.561546  50.81096       5.751574  31.89215       11.50315  69.72976       11.50315  53.59903 11.10477  82.24957 6.992832  -28.65054      13.12309 
1 1 1 28 10 7  o 66.32013 6.977649  48.22598       6.123165  62.78263       12.24633  33.66933       12.24633  77.73086 7.877393  54.90940 11.51942  22.82146       13.95530 
1 1 1 28 10 8  o 99.34039 4.407073  101.1372       6.187789  105.0470       12.37558  97.22745       12.37558  101.3083 6.107882  97.37252 6.354759  3.935738       8.814147 
1 1 1 28 10 9  o 99.78699 4.762659  102.5590       6.720941  101.8481       13.44188  103.2698       13.44188  99.43080 6.759415  100.1432 6.711331  -0.7123795     9.525317 
1 1 1 28 10 10 o 80.42775 5.573590  67.71025       6.300881  75.96602       12.60176  59.45447       12.60176  85.56017 7.364271  75.29533 8.368223  10.26483       11.14718 
1 1 1 28 10 11 o 100.6131 4.258086  103.8838       6.058540  102.8821       12.11708  104.8855       12.11708  100.1153 6.051561  101.1109 5.991976  -0.9955750     8.516171 
1 1 1 28 10 12 o 68.44988 10.64487  51.05330       14.57281  51.05330       14.57281  ?              ?         68.44988 10.64487  ?        ?         ?              ?        
1 1 1 28 10 13 o 42.43271 13.49399  21.13219       12.86026  21.13219       12.86026  ?              ?         42.43271 13.49399  ?        ?         ?              ?        
1 1 1 28 10 14 o 21.89395 10.55212  -17.28703      13.73269  -17.28703      13.73269  ?              ?         21.89395 10.55212  ?        ?         ?              ?        
1 1 1 28 10 15 o 37.95702 14.61583  14.92824       15.70374  14.92824       15.70374  ?              ?         37.95702 14.61583  ?        ?         ?              ?        
1 1 1 28 10 16 o 32.08720 13.33067  7.076375       14.08813  7.076375       14.08813  ?              ?         32.08720 13.33067  ?        ?         ?              ?        
1 1 1 28 10 17 o 39.37263 14.55187  17.80403       15.15443  17.80403       15.15443  ?              ?         39.37263 14.55187  ?        ?         ?              ?        
1 1 1 28 10 18 o 33.70142 14.40118  7.690307       17.22241  7.690307       17.22241  ?              ?         33.70142 14.40118  ?        ?         ?              ?        
1 1 1 28 10 19 o 33.30497 14.59325  5.751574       18.54721  5.751574       18.54721  ?              ?         33.30497 14.59325  ?        ?         ?              ?        
1 1 1 28 10 21 o 105.5029 7.702652  121.7847       16.25304  121.7847       16.25304  ?              ?         105.5029 7.702652  ?        ?         ?              ?        
1 1 1 28 10 22 o 25.68947 12.02551  -6.462442      15.38061  -6.462442      15.38061  ?              ?         25.68947 12.02551  ?        ?         ?              ?        
1 1 1 28 11 0  o 148.8931 5.113087  224.2468       15.18674  224.2468       15.18674  224.2468       15.18674  148.8931 5.113087  148.8931 5.113087  0.000000       0.000000 
1 1 1 28 11 1  o 72.00979 6.367731  57.72577       5.735418  83.36551       11.47084  32.08603       11.47084  90.18630 6.359522  53.83327 11.03397  36.35303       12.73546 
1 1 1 28 11 2  o 69.45847 5.997312  52.83047       5.331515  32.11834       10.66303  73.54260       10.66303  54.19926 10.21106  84.71767 6.293274  -30.51842      11.99462 
1 1 1 28 11 3  o 59.02216 10.68468  38.25766       12.14939  38.25766       12.14939  ?              ?         59.02216 10.68468  ?        ?         ?              ?        
1 1 1 28 11 4  o 63.23743 5.948499  41.79585       5.315359  43.68612       10.63072  39.90559       10.63072  64.73200 8.211332  61.74285 8.608867  2.989155       11.89700 
1 1 1 28 11 5  o 50.76616 12.06416  29.11330       12.08477  29.11330       12.08477  ?              ?         50.76616 12.06416  ?        ?         ?              ?        
1 1 1 28 11 6  o 41.53458 12.44676  19.35502       11.14771  19.35502       11.14771  ?              ?         41.53458 12.44676  ?        ?         ?              ?        
1 1 1 28 11 7  o 28.54130 12.02675  2.875787       11.72933  2.875787       11.72933  ?              ?         28.54130 12.02675  ?        ?         ?              ?        
1 1 1 28 11 8  o 116.5747 3.793251  138.5871       6.252413  141.6567       12.50483  135.5174       12.50483  117.8913 5.303541  115.2581 5.424707  2.633224       7.586501 
1 1 1 28 11 9  o 47.86255 13.25828  26.62527       13.11876  26.62527       13.11876  ?              ?         47.86255 13.25828  ?        ?         ?              ?        
1 1 1 28 11 10 o 55.35279 13.16302  35.70500       14.37893  35.70500       14.37893  ?              ?         55.35279 13.16302  ?        ?         ?              ?        
1 1 1 28 11 11 o 70.63641 9.560583  53.57365       13.50651  53.57365       13.50651  ?              ?         70.63641 9.560583  ?        ?         ?              ?        
1 1 1 28 11 12 o 135.2901 3.943705  188.3479       7.512590  208.0907       15.02518  168.6051       15.02518  142.5865 5.268793  127.9936 5.869503  14.59291       7.887410 
1 1 1 28 11 13 o 36.31667 13.39517  13.82963       12.82795  13.82963       12.82795  ?              ?         36.31667 13.39517  ?        ?         ?              ?        
1 1 1 28 11 14 o 46.22915 14.96639  26.33446       15.76836  26.33446       15.76836  ?              ?         46.22915 14.96639  ?        ?         ?              ?        
1 1 1 28 11 15 o 46.00466 14.75298  26.39908       15.34830  26.39908       15.34830  ?              ?         46.00466 14.75298  ?        ?         ?              ?        
1 1 1 28 11 16 o 60.14489 13.58898  44.07386       15.96223  44.07386       15.96223  ?              ?         60.14489 13.58898  ?        ?         ?              ?        
1 1 1 28 11 17 o 42.96083 14.55044  23.23248       14.89593  23.23248       14.89593  ?              ?         42.96083 14.55044  ?        ?         ?              ?        
1 1 1 28 11 18 o 39.06384 15.09104  18.06253       16.77004  18.06253       16.77004  ?              ?         39.06384 15.09104  ?        ?         ?              ?        
1 1 1 28 11 19 o 51.23734 16.95556  38.54847       20.22745  38.54847       20.22745  ?              ?         51.23734 16.95556  ?        ?         ?              ?        
1 1 1 28 11 20 o 40.00709 14.89291  21.26144       15.92992  21.26144       15.92992  ?              ?         40.00709 14.89291  ?        ?         ?              ?        
1 1 1 28 11 21 o 56.47603 14.17129  43.45993       15.99454  43.45993       15.99454  ?              ?         56.47603 14.17129  ?        ?         ?              ?        
1 1 1 28 12 0  o 24.41320 15.27894  5.686950       14.96055  5.686950       14.96055  5.686950       14.96055  24.41320 15.27894  24.41320 15.27894  0.000000       0.000000 
1 1 1 28 12 1  o 71.28589 5.578207  52.89509       5.606169  48.27445       11.21234  57.51574       11.21234  68.04496 8.238919  74.52681 7.522352  -6.481850      11.15641 
1 1 1 28 12 2  o 29.69129 12.25752  4.523710       11.79396  4.523710       11.79396  ?              ?         29.69129 12.25752  ?        ?         ?              ?        
1 1 1 28 12 3  o 74.59416 5.674317  58.04890       5.961604  52.24885       11.92321  63.84894       11.92321  70.70643 8.431488  78.48190 7.596152  -7.775467      11.34863 
1 1 1 28 12 4  o 98.25323 4.362217  98.94000       6.058540  95.54722       12.11708  102.3328       12.11708  96.52668 6.276545  99.97978 6.059765  -3.453102      8.724435 
1 1 1 28 12 5  o 101.4262 4.542075  105.7417       6.510911  101.4927       13.02182  109.9908       13.02182  99.33159 6.554724  103.5209 6.289466  -4.189301      9.084150 
1 1 1 28 12 6  o 27.27714 11.75899  0.9693664      11.66471  0.9693664      11.66471  ?              ?         27.27714 11.75899  ?        ?         ?              ?        
1 1 1 28 12 7  o 88.41706 4.909981  80.82901       6.139321  81.45909       12.27864  80.19891       12.27864  88.77338 6.915723  88.06075 6.971688  0.7126312      9.819963 
1 1 1 28 12 8  o 28.09187 12.03566  1.809484       12.08477  1.809484       12.08477  ?              ?         28.09187 12.03566  ?        ?         ?              ?        
1 1 1 28 12 9  o 31.63439 12.82337  7.011751       12.66639  7.011751       12.66639  ?              ?         31.63439 12.82337  ?        ?         ?              ?        
1 1 1 28 12 10 o 26.98016 11.97600  -1.518674      12.95720  -1.518674      12.95720  ?              ?         26.98016 11.97600  ?        ?         ?              ?        
1 1 1 28 12 11 o 30.37678 12.89179  4.006714       13.63575  4.006714       13.63575  ?              ?         30.37678 12.89179  ?        ?         ?              ?        
1 1 1 28 12 12 o 109.1851 4.541189  123.5135       7.011751  124.8867       14.02350  122.1402       14.02350  109.8140 6.385115  108.5563 6.459094  1.257751       9.082378 
1 1 1 28 12 13 o 73.30867 9.652848  58.35586       14.15275  58.35586       14.15275  ?              ?         73.30867 9.652848  ?        ?         ?              ?        
1 1 1 28 12 14 o 38.12840 14.18357  16.12379       14.44356  16.12379       14.44356  ?              ?         38.12840 14.18357  ?        ?         ?              ?        
1 1 1 28 12 15 o 79.81152 9.412915  69.40664       15.02518  69.40664       15.02518  ?              ?         79.81152 9.412915  ?        ?         ?              ?        
1 1 1 28 12 16 o 46.02333 15.60140  27.62694       17.12547  27.62694       17.12547  ?              ?         46.02333 15.60140  ?        ?         ?              ?        
1 1 1 28 12 17 o 72.77225 10.98945  60.58540       15.99454  60.58540       15.99454  ?              ?         72.77225 10.98945  ?        ?         ?              ?        
1 1 1 28 12 18 o 40.80312 15.50188  21.58456       17.48091  21.58456       17.48091  ?              ?         40.80312 15.50188  ?        ?         ?              ?        
1 1 1 28 12 19 o 30.83115 13.93570  1.324801       18.32102  1.324801       18.32102  ?              ?         30.83115 13.93570  ?        ?         ?              ?        
1 1 1 28 12 20 o 48.99231 14.33313  33.60470       14.92824  33.60470       14.92824  ?              ?         48.99231 14.33313  ?        ?         ?              ?        
1 1 1 28 13 0  o 38.95952 18.10751  24.29879       15.54217  24.29879       15.54217  24.29879       15.54217  38.95952 18.10751  38.95952 18.10751  0.000000       0.000000 
1 1 1 28 13 1  o 41.85398 13.34366  19.83970       12.56945  19.83970       12.56945  ?              ?         41.85398 13.34366  ?        ?         ?              ?        
1 1 1 28 13 2  o 50.77538 12.55837  29.59799       12.69870  29.59799       12.69870  ?              ?         50.77538 12.55837  ?        ?         ?              ?        
1 1 1 28 13 3  o 85.56767 4.733010  75.69137       5.703105  83.49476       11.40621  67.88797       11.40621  90.12746 6.327823  81.00790 7.040185  9.119560       9.466021 
1 1 1 28 13 4  o 126.7958 3.431822  163.6775       6.139321  176.4247       12.27864  150.9303       12.27864  131.8224 4.657267  121.7691 5.041772  10.05329       6.863643 
1 1 1 28 13 5  o 79.44576 5.558676  66.53085       6.139321  53.05666       12.27864  80.00504       12.27864  70.96563 8.651119  87.92587 6.982383  -16.96024      11.11735 
1 1 1 28 13 6  o 40.89901 13.33155  18.96727       12.50483  18.96727       12.50483  ?              ?         40.89901 13.33155  ?        ?         ?              ?        
1 1 1 28 13 7  o 54.25589 12.07713  33.79858       12.76332  33.79858       12.76332  ?              ?         54.25589 12.07713  ?        ?         ?              ?        
1 1 1 28 13 8  f 32.59579 12.95371  8.691985       12.60176  8.691985       12.60176  ?              ?         32.59579 12.95371  ?        ?         ?              ?        
1 1 1 28 13 9  o 51.52637 12.85273  31.31054       13.21570  31.31054       13.21570  ?              ?         51.52637 12.85273  ?        ?         ?              ?        
1 1 1 28 13 10 o 92.82001 5.538245  93.13995       6.914814  124.5313       13.82963  61.74864       13.82963  109.7298 6.301674  75.91022 9.109200  33.81956       11.07649 
1 1 1 28 13 11 o 59.98558 12.38081  41.90894       14.34662  41.90894       14.34662  ?              ?         59.98558 12.38081  ?        ?         ?              ?        
1 1 1 28 13 12 o 84.53726 8.026715  75.80446       13.57113  75.80446       13.57113  ?              ?         84.53726 8.026715  ?        ?         ?              ?        
1 1 1 28 13 13 o 53.65157 13.93900  35.54344       15.08980  35.54344       15.08980  ?              ?         53.65157 13.93900  ?        ?         ?              ?        
1 1 1 28 13 14 f 57.66275 12.85597  39.87327       14.44356  39.87327       14.44356  ?              ?         57.66275 12.85597  ?        ?         ?              ?        
1 1 1 28 13 15 o 32.93261 13.89843  7.561058       15.70374  7.561058       15.70374  ?              ?         32.93261 13.89843  ?        ?         ?              ?        
1 1 1 28 13 16 o 38.90717 15.12454  17.73941       16.89929  17.73941       16.89929  ?              ?         38.90717 15.12454  ?        ?         ?              ?        
1 1 1 28 13 17 o 75.70126 10.60694  65.75536       16.05917  65.75536       16.05917  ?              ?         75.70126 10.60694  ?        ?         ?              ?        
1 1 1 28 13 19 o 39.05446 15.02094  21.26144       16.57616  21.26144       16.57616  ?              ?         39.05446 15.02094  ?        ?         ?              ?        
1 1 1 28 14 0  o 124.6626 7.548143  160.3332       18.67646  160.3332       18.67646  160.3332       18.67646  124.6626 7.548143  124.6626 7.548143  0.000000       0.000000 
1 1 1 28 14 1  o 52.34751 11.39714  30.98741       11.60008  30.98741       11.60008  ?              ?         52.34751 11.39714  ?        ?         ?              ?        
1 1 1 28 14 2  o 98.99445 4.538565  102.4459       6.203945  77.74319       12.40789  127.1486       12.40789  86.51764 7.170729  111.4713 5.565512  -24.95361      9.077129 
1 1 1 28 14 3  o 34.75186 13.51884  10.82459       13.50651  10.82459       13.50651  ?              ?         34.75186 13.51884  ?        ?         ?              ?        
1 1 1 28 14 4  o 103.2890 4.627786  110.3624       6.753253  115.8393       13.50651  104.8855       13.50651  105.9402 6.374587  100.6377 6.710460  5.302528       9.255572 
1 1 1 28 14 5  o 54.73587 11.73254  34.31557       12.47251  34.31557       12.47251  ?              ?         54.73587 11.73254  ?        ?         ?              ?        
1 1 1 28 14 6  o 158.2790 3.091441  254.6525       6.914814  265.7357       13.82963  243.5695       13.82963  161.7801 4.274205  154.7779 4.467572  7.002228       6.182882 
1 1 1 28 14 7  o 37.57199 14.09140  14.70206       14.31431  14.70206       14.31431  ?              ?         37.57199 14.09140  ?        ?         ?              ?        
1 1 1 28 14 8  o 27.55324 11.90809  1.454050       12.02014  1.454050       12.02014  ?              ?         27.55324 11.90809  ?        ?         ?              ?        
1 1 1 28 14 9  o 106.9202 4.778273  118.9574       7.221780  114.9346       14.44356  122.9803       14.44356  105.0390 6.875332  108.8015 6.637575  -3.762489      9.556546 
1 1 1 28 14 10 o 31.96980 12.96547  7.819556       12.95720  7.819556       12.95720  ?              ?         31.96980 12.96547  ?        ?         ?              ?        
1 1 1 28 14 11 o 74.79383 9.547579  60.90853       14.28200  60.90853       14.28200  ?              ?         74.79383 9.547579  ?        ?         ?              ?        
1 1 1 28 14 12 o 63.54667 11.67380  46.82039       14.28200  46.82039       14.28200  ?              ?         63.54667 11.67380  ?        ?         ?              ?        
1 1 1 28 14 13 o 37.52773 14.70003  14.76668       16.02686  14.76668       16.02686  ?              ?         37.52773 14.70003  ?        ?         ?              ?        
1 1 1 28 14 14 o 37.27589 14.92622  14.70206       16.86698  14.70206       16.86698  ?              ?         37.27589 14.92622  ?        ?         ?              ?        
1 1 1 28 14 15 o 75.62796 10.59585  64.88292       16.02686  64.88292       16.02686  ?              ?         75.62796 10.59585  ?        ?         ?              ?        
1 1 1 28 14 16 o 26.30658 12.26431  -6.817877      15.76836  -6.817877      15.76836  ?              ?         26.30658 12.26431  ?        ?         ?              ?        
1 1 1 28 14 17 o 75.95490 12.27317  69.56819       18.64415  69.56819       18.64415  ?              ?         75.95490 12.27317  ?        ?         ?              ?        
1 1 1 28 14 19 o 63.21204 11.32339  48.37138       13.79731  48.37138       13.79731  ?              ?         63.21204 11.32339  ?        ?         ?              ?        
1 1 1 28 15 0  o 25.33438 16.48318  3.554343       19.48426  3.554343       19.48426  3.554343       19.48426  25.33438 16.48318  25.33438 16.48318  0.000000       0.000000 
1 1 1 28 15 1  o 115.8083 3.910121  137.6500       6.397818  144.4033       12.79564  130.8968       12.79564  118.7240 5.388816  112.8926 5.667172  5.831398       7.820242 
1 1 1 28 15 2  o 25.14427 11.53735  -6.365506      13.28032  -6.365506      13.28032  ?              ?         25.14427 11.53735  ?        ?         ?              ?        
1 1 1 28 15 3  o 113.7526 4.341899  133.9664       6.947125  149.5086       13.89425  118.4243       13.89425  120.5842 5.761224  106.9211 6.497435  13.66314       8.683799 
1 1 1 28 15 4  o 46.49115 13.20860  25.68821       12.86026  25.68821       12.86026  ?              ?         46.49115 13.20860  ?        ?         ?              ?        
1 1 1 28 15 5  o 112.7922 3.880039  130.5414       6.187789  133.6110       12.37558  127.4717       12.37558  114.1530 5.420610  111.4315 5.552999  2.721519       7.760078 
1 1 1 28 15 6  o 28.98395 12.50583  2.164918       13.21570  2.164918       13.21570  ?              ?         28.98395 12.50583  ?        ?         ?              ?        
1 1 1 28 15 7  o 38.35434 14.06285  16.09148       14.12044  16.09148       14.12044  ?              ?         38.35434 14.06285  ?        ?         ?              ?        
1 1 1 28 15 8  o 32.18052 12.78723  8.788922       12.27864  8.788922       12.27864  ?              ?         32.18052 12.78723  ?        ?         ?              ?        
1 1 1 28 15 9  o 35.49413 13.93205  12.24633       14.41125  12.24633       14.41125  ?              ?         35.49413 13.93205  ?        ?         ?              ?        
1 1 1 28 15 10 o 81.75626 8.536886  71.73312       13.95888  71.73312       13.95888  ?              ?         81.75626 8.536886  ?        ?         ?              ?        
1 1 1 28 15 11 o 28.14639 12.72489  -2.681914      15.28368  -2.681914      15.28368  ?              ?         28.14639 12.72489  ?        ?         ?              ?        
1 1 1 28 15 12 o 41.10800 14.84012  20.55057       15.67142  20.55057       15.67142  ?              ?         41.10800 14.84012  ?        ?         ?              ?        
1 1 1 28 15 13 o 65.35309 12.07294  50.92405       15.18674  50.92405       15.18674  ?              ?         65.35309 12.07294  ?        ?         ?              ?        
1 1 1 28 15 14 o 68.94471 11.48238  55.18926       15.83298  55.18926       15.83298  ?              ?         68.94471 11.48238  ?        ?         ?              ?        
1 1 1 28 15 15 o 26.66823 12.39187  -6.042384      15.92992  -6.042384      15.92992  ?              ?         26.66823 12.39187  ?        ?         ?              ?        
1 1 1 28 15 16 o 66.47090 13.15545  55.70625       16.86698  55.70625       16.86698  ?              ?         66.47090 13.15545  ?        ?         ?              ?        
1 1 1 28 16 0  o 24.35132 16.22979  -0.1615611     20.51826  -0.1615611     20.51826  -0.1615611     20.51826  24.35132 16.22979  24.35132 16.22979  0.000000       0.000000 
1 1 1 28 16 1  o 42.31573 13.82203  21.16450       13.44188  21.16450       13.44188  ?              ?         42.31573 13.82203  ?        ?         ?              ?        
1 1 1 28 16 2  o 54.86613 13.06659  35.76962       14.15275  35.76962       14.15275  ?              ?         54.86613 13.06659  ?        ?         ?              ?        
1 1 1 28 16 3  o 72.66825 9.515591  57.09568       13.82963  57.09568       13.82963  ?              ?         72.66825 9.515591  ?        ?         ?              ?        
1 1 1 28 16 4  o 48.94434 12.84399  28.53168       12.73101  28.53168       12.73101  ?              ?         48.94434 12.84399  ?        ?         ?              ?        
1 1 1 28 16 5  o 55.65222 13.26245  37.19136       14.57281  37.19136       14.57281  ?              ?         55.65222 13.26245  ?        ?         ?              ?        
1 1 1 28 16 6  o 28.03036 12.61714  -2.391104      14.86362  -2.391104      14.86362  ?              ?         28.03036 12.61714  ?        ?         ?              ?        
1 1 1 28 16 7  f 28.39954 12.63317  -0.7108687     14.50818  -0.7108687     14.50818  ?              ?         28.39954 12.63317  ?        ?         ?              ?        
1 1 1 28 16 8  o 37.33279 13.33971  15.76836       12.63408  15.76836       12.63408  ?              ?         37.33279 13.33971  ?        ?         ?              ?        
1 1 1 28 16 9  o 27.54412 12.47115  -3.005036      14.73437  -3.005036      14.73437  ?              ?         27.54412 12.47115  ?        ?         ?              ?        
1 1 1 28 16 10 o 33.84997 14.02035  9.144357       15.50986  9.144357       15.50986  ?              ?         33.84997 14.02035  ?        ?         ?              ?        
1 1 1 28 16 11 o 49.45331 14.20778  31.40747       14.79899  31.40747       14.79899  ?              ?         49.45331 14.20778  ?        ?         ?              ?        
1 1 1 28 16 12 o 25.91755 12.14235  -8.821234      15.80067  -8.821234      15.80067  ?              ?         25.91755 12.14235  ?        ?         ?              ?        
1 1 1 28 16 13 o 39.59136 15.05879  19.58120       16.51154  19.58120       16.51154  ?              ?         39.59136 15.05879  ?        ?         ?              ?        
1 1 1 28 16 14 o 31.77129 13.63942  6.817877       15.57449  6.817877       15.57449  ?              ?         31.77129 13.63942  ?        ?         ?              ?        
1 1 1 28 17 0  o 55.62951 20.49773  46.82039       21.03525  46.82039       21.03525  46.82039       21.03525  55.62951 20.49773  55.62951 20.49773  0.000000       0.000000 
1 1 1 28 17 1  o 43.80591 14.10733  23.45867       14.02350  23.45867       14.02350  ?              ?         43.80591 14.10733  ?        ?         ?              ?        
1 1 1 28 17 2  o 42.73441 14.61341  22.23080       15.02518  22.23080       15.02518  ?              ?         42.73441 14.61341  ?        ?         ?              ?        
1 1 1 28 17 3  o 28.42511 12.31732  2.100294       12.92488  2.100294       12.92488  ?              ?         28.42511 12.31732  ?        ?         ?              ?        
1 1 1 28 17 4  o 100.7490 7.520880  107.2766       15.15443  107.2766       15.15443  ?              ?         100.7490 7.520880  ?        ?         ?              ?        
1 1 1 28 17 5  o 39.33419 14.52417  17.73941       15.08980  17.73941       15.08980  ?              ?         39.33419 14.52417  ?        ?         ?              ?        
1 1 1 28 17 6  o 54.22622 12.91808  35.44650       13.82963  35.44650       13.82963  ?              ?         54.22622 12.91808  ?        ?         ?              ?        
1 1 1 28 17 7  o 91.59613 7.443412  88.72934       13.63575  88.72934       13.63575  ?              ?         91.59613 7.443412  ?        ?         ?              ?        
1 1 1 28 17 8  o 89.52322 7.940607  85.75661       14.21737  85.75661       14.21737  ?              ?         89.52322 7.940607  ?        ?         ?              ?        
1 1 1 28 17 9  o 50.12783 13.98203  32.08603       14.54050  32.08603       14.54050  ?              ?         50.12783 13.98203  ?        ?         ?              ?        
1 1 1 28 17 10 f 40.48965 14.92787  20.35670       15.92992  20.35670       15.92992  ?              ?         40.48965 14.92787  ?        ?         ?              ?        
1 1 1 28 17 11 o 42.97712 14.29568  23.97566       14.37893  23.97566       14.37893  ?              ?         42.97712 14.29568  ?        ?         ?              ?        
1 1 1 28 17 12 o 62.18941 13.97979  49.89006       16.96391  49.89006       16.96391  ?              ?         62.18941 13.97979  ?        ?         ?              ?        
1 1 1 28 17 13 o 63.71394 13.77875  52.31347       17.06085  52.31347       17.06085  ?              ?         63.71394 13.77875  ?        ?         ?              ?        
1 1 1 28 17 14 o 33.72516 13.99766  12.34327       15.50986  12.34327       15.50986  ?              ?         33.72516 13.99766  ?        ?         ?              ?        
1 1 1 28 18 0  o 102.6825 8.613312  111.5741       17.44860  111.5741       17.44860  111.5741       17.44860  102.6825 8.613312  102.6825 8.613312  0.000000       0.000000 
1 1 1 28 18 1  o 29.14233 12.06312  5.460764       11.47084  5.460764       11.47084  ?              ?         29.14233 12.06312  ?        ?         ?              ?        
1 1 1 28 18 2  o 39.84772 12.86965  18.93496       11.66471  18.93496       11.66471  ?              ?         39.84772 12.86965  ?        ?         ?              ?        
1 1 1 28 18 3  o 36.18914 13.22188  14.60512       12.47251  14.60512       12.47251  ?              ?         36.18914 13.22188  ?        ?         ?              ?        
1 1 1 28 18 4  o 51.00190 13.68295  32.50608       14.24969  32.50608       14.24969  ?              ?         51.00190 13.68295  ?        ?         ?              ?        
1 1 1 28 18 5  o 50.42356 13.86537  32.18296       14.41125  32.18296       14.41125  ?              ?         50.42356 13.86537  ?        ?         ?              ?        
1 1 1 28 18 6  o 30.80860 13.13015  5.590013       14.24969  5.590013       14.24969  ?              ?         30.80860 13.13015  ?        ?         ?              ?        
1 1 1 28 18 7  o 60.77232 12.09989  44.23542       14.18506  44.23542       14.18506  ?              ?         60.77232 12.09989  ?        ?         ?              ?        
1 1 1 28 18 8  o 25.06803 11.75473  -8.950483      14.92824  -8.950483      14.92824  ?              ?         25.06803 11.75473  ?        ?         ?              ?        
1 1 1 28 18 9  o 32.55906 14.11000  6.656316       16.96391  6.656316       16.96391  ?              ?         32.55906 14.11000  ?        ?         ?              ?        
1 1 1 28 18 10 o 64.61752 13.40094  52.73353       16.73773  52.73353       16.73773  ?              ?         64.61752 13.40094  ?        ?         ?              ?        
1 1 1 28 18 11 f 28.08361 12.74458  -1.033991      15.47755  -1.033991      15.47755  ?              ?         28.08361 12.74458  ?        ?         ?              ?        
1 1 1 28 18 12 o 38.04787 14.29136  19.22577       14.73437  19.22577       14.73437  ?              ?         38.04787 14.29136  ?        ?         ?              ?        
1 1 1 28 18 13 o 45.57182 15.24404  30.27654       16.34998  30.27654       16.34998  ?              ?         45.57182 15.24404  ?        ?         ?              ?        
1 1 1 28 19 0  o 37.77815 20.69011  27.40076       22.03693  27.40076       22.03693  27.40076       22.03693  37.77815 20.69011  37.77815 20.69011  0.000000       0.000000 
1 1 1 28 19 1  o 58.39119 13.44029  42.52287       15.38061  42.52287       15.38061  ?              ?         58.39119 13.44029  ?        ?         ?              ?        
1 1 1 28 19 2  o 126.6736 4.536161  168.7182       8.094210  185.1813       16.18842  152.2552       16.18842  133.1718 6.078021  120.1754 6.735332  12.99644       9.072322 
1 1 1 28 19 3  o 46.46463 14.77227  28.30550       15.41293  28.30550       15.41293  ?              ?         46.46463 14.77227  ?        ?         ?              ?        
1 1 1 28 19 4  o 33.46971 14.09430  8.885859       16.09148  8.885859       16.09148  ?              ?         33.46971 14.09430  ?        ?         ?              ?        
1 1 1 28 19 5  o 25.45632 11.97370  -9.887537      15.83298  -9.887537      15.83298  ?              ?         25.45632 11.97370  ?        ?         ?              ?        
1 1 1 28 19 6  o 36.95126 14.40360  15.96223       15.34830  15.96223       15.34830  ?              ?         36.95126 14.40360  ?        ?         ?              ?        
1 1 1 28 19 7  o 21.91891 10.69508  -20.87369      15.34830  -20.87369      15.34830  ?              ?         21.91891 10.69508  ?        ?         ?              ?        
1 1 1 28 19 8  o 22.08649 10.75398  -19.71045      15.21905  -19.71045      15.21905  ?              ?         22.08649 10.75398  ?        ?         ?              ?        
1 1 1 28 19 9  o 64.47725 12.39445  51.63492       15.41293  51.63492       15.41293  ?              ?         64.47725 12.39445  ?        ?         ?              ?        
1 1 1 28 19 10 o 39.57023 15.09807  21.93999       16.64079  21.93999       16.64079  ?              ?         39.57023 15.09807  ?        ?         ?              ?        
1 1 1 28 19 11 o 45.15370 14.78525  29.04868       15.38061  29.04868       15.38061  ?              ?         45.15370 14.78525  ?        ?         ?              ?        
1 1 1 28 20 1  o 75.22002 10.71776  65.30298       16.12379  65.30298       16.12379  ?              ?         75.22002 10.71776  ?        ?         ?              ?        
1 1 1 28 20 2  o 38.92238 14.79503  18.96727       15.92992  18.96727       15.92992  ?              ?         38.92238 14.79503  ?        ?         ?              ?        
1 1 1 28 20 3  o 74.83371 10.62196  64.49518       15.89761  64.49518       15.89761  ?              ?         74.83371 10.62196  ?        ?         ?              ?        
1 1 1 28 20 4  o 54.35633 14.52114  39.38859       16.09148  39.38859       16.09148  ?              ?         54.35633 14.52114  ?        ?         ?              ?        
1 1 1 28 20 5  f 44.40522 15.39040  27.53000       16.70542  27.53000       16.70542  ?              ?         44.40522 15.39040  ?        ?         ?              ?        
1 1 1 28 20 6  o 75.01762 10.76821  66.27236       16.15611  66.27236       16.15611  ?              ?         75.01762 10.76821  ?        ?         ?              ?        
1 1 1 28 20 7  o 24.82315 11.76933  -9.402855      15.73605  -9.402855      15.73605  ?              ?         24.82315 11.76933  ?        ?         ?              ?        
1 1 1 28 20 8  o 72.37678 11.11647  62.97650       16.09148  62.97650       16.09148  ?              ?         72.37678 11.11647  ?        ?         ?              ?        
1 1 1 28 20 9  o 29.53000 13.17125  2.843475       15.86530  2.843475       15.86530  ?              ?         29.53000 13.17125  ?        ?         ?              ?        
1 1 1 28 21 1  o 33.40041 14.11975  11.43852       16.25304  11.43852       16.25304  ?              ?         33.40041 14.11975  ?        ?         ?              ?        
1 1 1 28 21 2  o 33.32474 13.94936  11.66471       15.60680  11.66471       15.60680  ?              ?         33.32474 13.94936  ?        ?         ?              ?        
1 1 1 28 21 3  o 59.82483 14.20834  48.75913       16.77004  48.75913       16.77004  ?              ?         59.82483 14.20834  ?        ?         ?              ?        
1 1 1 28 21 5  o 37.46873 14.70707  18.03021       16.05917  18.03021       16.05917  ?              ?         37.46873 14.70707  ?        ?         ?              ?        
1 1 1 29 0  1  o 52.31302 16.04196  35.38188       14.63743  35.38188       14.63743  35.38188       14.63743  52.31302 16.04196  52.31302 16.04196  0.000000       0.000000 
1 1 1 29 0  2  o 123.8716 5.871296  155.7772       14.47587  155.7772       14.47587  155.7772       14.47587  123.8716 5.871296  123.8716 5.871296  0.000000       0.000000 
1 1 1 29 0  3  o 39.67667 17.15519  23.71717       13.92656  23.71717       13.92656  23.71717       13.92656  39.67667 17.15519  39.67667 17.15519  0.000000       0.000000 
1 1 1 29 0  4  o 24.54841 15.30456  5.751574       14.83131  5.751574       14.83131  5.751574       14.83131  24.54841 15.30456  24.54841 15.30456  0.000000       0.000000 
1 1 1 29 0  5  o 98.48532 7.823246  100.3294       15.21905  100.3294       15.21905  100.3294       15.21905  98.48532 7.823246  98.48532 7.823246  0.000000       0.000000 
1 1 1 29 0  6  o 100.9757 8.616432  106.1133       17.15779  106.1133       17.15779  106.1133       17.15779  100.9757 8.616432  100.9757 8.616432  0.000000       0.000000 
1 1 1 29 0  7  o 61.05096 13.01634  43.26605       13.95888  43.26605       13.95888  43.26605       13.95888  61.05096 13.01634  61.05096 13.01634  0.000000       0.000000 
1 1 1 29 0  8  o 82.14404 11.11394  73.38103       17.73941  73.38103       17.73941  73.38103       17.73941  82.14404 11.11394  82.14404 11.11394  0.000000       0.000000 
1 1 1 29 0  9  o 66.52930 15.09436  52.89509       17.48091  52.89509       17.48091  52.89509       17.48091  66.52930 15.09436  66.52930 15.09436  0.000000       0.000000 
1 1 1 29 0  10 o 169.6625 5.670254  291.7147       19.19345  291.7147       19.19345  291.7147       19.19345  169.6625 5.670254  169.6625 5.670254  0.000000       0.000000 
1 1 1 29 0  11 o 144.1362 6.552662  211.8712       18.80571  211.8712       18.80571  211.8712       18.80571  144.1362 6.552662  144.1362 6.552662  0.000000       0.000000 
1 1 1 29 0  12 o 256.4128 4.583968  662.8527       23.49098  662.8527       23.49098  662.8527       23.49098  256.4128 4.583968  256.4128 4.583968  0.000000       0.000000 
1 1 1 29 0  13 o 26.82183 16.89782  7.108687       18.67646  7.108687       18.67646  7.108687       18.67646  26.82183 16.89782  26.82183 16.89782  0.000000       0.000000 
1 1 1 29 0  14 o 37.45987 19.69162  24.20185       19.32270  24.20185       19.32270  24.20185       19.32270  37.45987 19.69162  37.45987 19.69162  0.000000       0.000000 
1 1 1 29 0  15 o 73.16898 15.91421  64.94755       20.38901  64.94755       20.38901  64.94755       20.38901  73.16898 15.91421  73.16898 15.91421  0.000000       0.000000 
1 1 1 29 0  16 o 55.71169 21.23149  47.53127       22.16618  47.53127       22.16618  47.53127       22.16618  55.71169 21.23149  55.71169 21.23149  0.000000       0.000000 
1 1 1 29 0  17 o 35.53098 20.70252  22.36005       23.87873  22.36005       23.87873  22.36005       23.87873  35.53098 20.70252  35.53098 20.70252  0.000000       0.000000 
1 1 1 29 0  18 o 29.79140 18.57326  12.40789       21.84306  12.40789       21.84306  12.40789       21.84306  29.79140 18.57326  29.79140 18.57326  0.000000       0.000000 
1 1 1 29 1  0  o 33.94029 18.06325  18.35334       16.41460  18.35334       16.41460  18.35334       16.41460  33.94029 18.06325  33.94029 18.06325  0.000000       0.000000 
1 1 1 29 1  1  o 38.24807 8.925126  15.36446       5.654637  18.06253       11.30927  12.66639       11.30927  40.70108 12.60617  35.79506 12.63788  4.906025       17.85025 
1 1 1 29 1  2  o 93.16876 4.172290  88.35774       5.493076  84.36720       10.98615  92.34830       10.98615  91.02719 6.034544  95.31034 5.763359  -4.283150      8.344581 
1 1 1 29 1  3  o 61.07092 5.838094  38.80696       4.992237  32.73227       9.984474  44.88166       9.984474  56.09743 8.899225  66.04440 7.558911  -9.946960      11.67619 
1 1 1 29 1  4  o 72.12552 5.936911  54.47839       5.945447  65.98154       11.89089  42.97524       11.89089  80.09991 7.422539  64.15112 9.267878  15.94879       11.87382 
1 1 1 29 1  5  o 35.77320 12.90971  12.37558       11.85858  12.37558       11.85858  ?              ?         35.77320 12.90971  ?        ?         ?              ?        
1 1 1 29 1  6  o 77.33518 4.699254  61.21549       5.137642  63.07344       10.27528  59.35754       10.27528  78.53642 6.541732  76.13395 6.748161  2.402466       9.398507 
1 1 1 29 1  7  o 113.5321 3.684154  130.8160       5.913135  134.7742       11.82627  126.8577       11.82627  115.2753 5.129577  111.7888 5.289557  3.486450       7.368309 
1 1 1 29 1  8  o 95.33186 4.401176  93.26920       5.896979  81.58834       11.79396  104.9501       11.79396  89.20544 6.610560  101.4583 5.812221  -12.25284      8.802353 
1 1 1 29 1  9  o 109.1748 3.978513  121.5909       6.139321  117.0348       12.27864  126.1469       12.27864  107.0883 5.732954  111.2614 5.517925  -4.173134      7.957026 
1 1 1 29 1  10 o 27.90599 11.87723  1.906421       11.63240  1.906421       11.63240  ?              ?         27.90599 11.87723  ?        ?         ?              ?        
1 1 1 29 1  11 o 145.7751 3.304031  215.6840       6.801721  202.5330       13.60344  228.8351       13.60344  141.2644 4.814887  150.2859 4.525855  -9.021484      6.608063 
1 1 1 29 1  12 o 99.71429 4.834926  102.6397       6.817877  101.7512       13.63575  103.5283       13.63575  99.26872 6.868102  100.1599 6.806996  -0.8911285     9.669851 
1 1 1 29 1  13 o 62.12163 11.51139  43.26605       13.76500  43.26605       13.76500  ?              ?         62.12163 11.51139  ?        ?         ?              ?        
1 1 1 29 1  14 o 71.75366 9.704427  55.38313       13.92656  55.38313       13.92656  ?              ?         71.75366 9.704427  ?        ?         ?              ?        
1 1 1 29 1  15 o 95.06367 5.788140  97.17899       7.528745  123.9497       15.05749  70.40831       15.05749  109.1441 6.897989  80.98329 9.296666  28.16077       11.57628 
1 1 1 29 1  16 o 42.02359 15.19969  20.42132       16.44692  20.42132       16.44692  ?              ?         42.02359 15.19969  ?        ?         ?              ?        
1 1 1 29 1  17 o 38.33744 14.68747  15.70374       15.80067  15.70374       15.80067  ?              ?         38.33744 14.68747  ?        ?         ?              ?        
1 1 1 29 1  18 o 45.38577 15.45351  26.01133       16.80235  26.01133       16.80235  ?              ?         45.38577 15.45351  ?        ?         ?              ?        
1 1 1 29 1  19 o 43.81972 15.24927  24.42803       16.41460  24.42803       16.41460  ?              ?         43.81972 15.24927  ?        ?         ?              ?        
1 1 1 29 1  20 o 31.51068 14.26821  -0.3231221E-01 19.29039  -0.3231221E-01 19.29039  ?              ?         31.51068 14.26821  ?        ?         ?              ?        
1 1 1 29 1  21 o 54.01389 16.17881  41.32732       18.83802  41.32732       18.83802  ?              ?         54.01389 16.17881  ?        ?         ?              ?        
1 1 1 29 2  0  o 44.04200 18.98159  29.50105       17.06085  29.50105       17.06085  29.50105       17.06085  44.04200 18.98159  44.04200 18.98159  0.000000       0.000000 
1 1 1 29 2  1  o 92.30446 4.053818  86.69367       5.283047  92.34830       10.56609  81.03903       10.56609  95.36750 5.539672  89.24142 5.919950  6.126076       8.107636 
1 1 1 29 2  2  o 75.71777 5.106014  61.24780       5.105330  36.83592       10.21066  85.65968       10.21066  59.59747 8.566354  91.83808 5.559055  -32.24062      10.21203 
1 1 1 29 2  3  o 154.2020 2.699618  239.7243       5.880823  252.4877       11.76165  226.9610       11.76165  158.3405 3.714035  150.0635 3.918889  8.277008       5.399236 
1 1 1 29 2  4  o 60.38594 6.647661  38.16072       5.670794  40.13177       11.34159  36.18968       11.34159  62.01798 9.143788  58.75390 9.651773  3.264080       13.29532 
1 1 1 29 2  5  o 66.49101 5.605595  45.68947       5.266891  43.65380       10.53378  47.72514       10.53378  64.96023 8.107870  68.02180 7.742946  -3.061569      11.21119 
1 1 1 29 2  6  o 109.6333 3.863518  122.4633       5.961604  136.0344       11.92321  108.8922       11.92321  115.8227 5.147183  103.4440 5.763123  12.37867       7.727035 
1 1 1 29 2  7  o 31.32427 12.54683  6.527067       11.92321  6.527067       11.92321  ?              ?         31.32427 12.54683  ?        ?         ?              ?        
1 1 1 29 2  8  f 95.06419 4.559385  92.80067       6.107008  83.81788       12.21402  101.7835       12.21402  90.33960 6.760057  99.78879 6.119934  -9.449188      9.118771 
1 1 1 29 2  9  o 31.38772 12.68532  6.430130       12.34327  6.430130       12.34327  ?              ?         31.38772 12.68532  ?        ?         ?              ?        
1 1 1 29 2  10 o 117.7941 4.031149  142.3515       6.656316  163.6290       13.31263  121.0739       13.31263  126.8258 5.248393  108.7624 6.120051  18.06336       8.062299 
1 1 1 29 2  11 o 81.87785 5.678949  69.85901       6.575536  70.56987       13.15107  69.14813       13.15107  82.31196 7.988554  81.44376 8.073713  0.8682022      11.35790 
1 1 1 29 2  12 f 76.54721 5.910090  61.44167       6.397818  61.81327       12.79564  61.07008       12.79564  76.78993 8.331585  76.30450 8.384589  0.4854355      11.82018 
1 1 1 29 2  13 o 99.51373 4.968460  103.1244       6.930970  87.95386       13.86194  118.2950       13.86194  91.89137 7.542569  107.1361 6.469314  -15.24472      9.936919 
1 1 1 29 2  14 o 118.0637 4.221738  143.4985       7.044063  149.4763       14.08813  137.5208       14.08813  120.5953 5.841075  115.5321 6.097059  5.063164       8.443476 
1 1 1 29 2  15 o 51.72009 12.94928  31.63366       13.37726  31.63366       13.37726  ?              ?         51.72009 12.94928  ?        ?         ?              ?        
1 1 1 29 2  16 o 49.68195 14.45193  30.27654       15.21905  30.27654       15.21905  ?              ?         49.68195 14.45193  ?        ?         ?              ?        
1 1 1 29 2  17 o 50.64219 15.19579  32.50608       16.60848  32.50608       16.60848  ?              ?         50.64219 15.19579  ?        ?         ?              ?        
1 1 1 29 2  18 o 62.57299 14.34482  48.53295       17.57784  48.53295       17.57784  ?              ?         62.57299 14.34482  ?        ?         ?              ?        
1 1 1 29 2  19 o 62.36580 15.08931  50.18087       18.64415  50.18087       18.64415  ?              ?         62.36580 15.08931  ?        ?         ?              ?        
1 1 1 29 2  20 o 41.81618 16.26466  22.10155       19.54889  22.10155       19.54889  ?              ?         41.81618 16.26466  ?        ?         ?              ?        
1 1 1 29 3  0  o 84.03506 9.413218  74.77046       15.47755  74.77046       15.47755  74.77046       15.47755  84.03506 9.413218  84.03506 9.413218  0.000000       0.000000 
1 1 1 29 3  1  o 128.2721 2.723311  166.4079       4.911457  145.8896       9.822913  186.9261       9.822913  120.2742 4.083550  136.2701 3.604208  -15.99590      5.446623 
1 1 1 29 3  2  o 53.80395 7.197065  31.32669       5.315359  24.29879       10.63072  38.35460       10.63072  46.86021 11.42936  60.74768 8.749897  -13.88747      14.39413 
1 1 1 29 3  3  o 40.55672 8.418908  18.07869       5.153798  19.45195       10.30760  16.70542       10.30760  41.95010 11.79546  39.16333 12.01579  2.786777       16.83782 
1 1 1 29 3  4  o 48.67735 7.778353  26.09211       5.234579  27.20688       10.46916  24.97734       10.46916  49.78812 10.81648  47.56657 11.18100  2.221546       15.55671 
1 1 1 29 3  5  o 51.74932 11.42050  29.59799       11.50315  29.59799       11.50315  ?              ?         51.74932 11.42050  ?        ?         ?              ?        
1 1 1 29 3  6  o 49.55861 11.24216  27.14226       10.88922  27.14226       10.88922  ?              ?         49.55861 11.24216  ?        ?         ?              ?        
1 1 1 29 3  7  o 19.35321 9.334172  -15.31599      10.79228  -15.31599      10.79228  ?              ?         19.35321 9.334172  ?        ?         ?              ?        
1 1 1 29 3  8  o 51.76769 12.12259  30.21192       12.34327  30.21192       12.34327  ?              ?         51.76769 12.12259  ?        ?         ?              ?        
1 1 1 29 3  9  o 41.41518 12.84033  19.22577       11.72933  19.22577       11.72933  ?              ?         41.41518 12.84033  ?        ?         ?              ?        
1 1 1 29 3  10 o 47.88457 12.28835  26.01133       11.82627  26.01133       11.82627  ?              ?         47.88457 12.28835  ?        ?         ?              ?        
1 1 1 29 3  11 o 98.46942 4.632300  99.92552       6.430130  108.8922       12.86026  90.95887       12.86026  103.0224 6.241487  93.91641 6.846653  9.106010       9.264600 
1 1 1 29 3  12 o 22.26256 10.64005  -15.02518      13.24801  -15.02518      13.24801  ?              ?         22.26256 10.64005  ?        ?         ?              ?        
1 1 1 29 3  13 o 77.38536 9.081701  63.59044       14.05581  63.59044       14.05581  ?              ?         77.38536 9.081701  ?        ?         ?              ?        
1 1 1 29 3  14 o 48.76515 14.14847  28.66093       14.60512  28.66093       14.60512  ?              ?         48.76515 14.14847  ?        ?         ?              ?        
1 1 1 29 3  15 o 59.77294 12.80409  41.87663       14.86362  41.87663       14.86362  ?              ?         59.77294 12.80409  ?        ?         ?              ?        
1 1 1 29 3  16 o 46.04405 14.80289  25.97902       15.44524  25.97902       15.44524  ?              ?         46.04405 14.80289  ?        ?         ?              ?        
1 1 1 29 3  17 o 33.76046 14.14193  7.884180       16.05917  7.884180       16.05917  ?              ?         33.76046 14.14193  ?        ?         ?              ?        
1 1 1 29 3  18 o 41.86958 15.65574  20.87369       17.64247  20.87369       17.64247  ?              ?         41.86958 15.65574  ?        ?         ?              ?        
1 1 1 29 3  19 o 60.88111 15.77218  49.24381       19.35502  49.24381       19.35502  ?              ?         60.88111 15.77218  ?        ?         ?              ?        
1 1 1 29 3  20 o 49.63223 16.47474  34.41251       19.09652  34.41251       19.09652  ?              ?         49.63223 16.47474  ?        ?         ?              ?        
1 1 1 29 4  0  o 33.02403 17.71964  17.35166       15.89761  17.35166       15.89761  17.35166       15.89761  33.02403 17.71964  33.02403 17.71964  0.000000       0.000000 
1 1 1 29 4  1  o 93.91666 4.094681  89.84412       5.428452  83.65632       10.85690  96.03191       10.85690  90.62236 5.990191  97.21096 5.584198  -6.588600      8.189362 
1 1 1 29 4  2  o 36.58907 8.713643  13.58729       5.476921  18.25640       10.95384  8.918171       10.95384  40.76917 12.36244  32.40897 12.28334  8.360199       17.42729 
1 1 1 29 4  3  o 128.1884 3.176704  166.1979       5.751574  175.7784       11.50315  156.6173       11.50315  131.9253 4.359721  124.4514 4.621541  7.473831       6.353408 
1 1 1 29 4  4  o 31.99308 12.60082  7.528745       11.82627  7.528745       11.82627  ?              ?         31.99308 12.60082  ?        ?         ?              ?        
1 1 1 29 4  5  o 65.44129 6.909973  46.43265       6.010072  33.21696       12.02014  59.64835       12.02014  54.91193 11.33165  75.97065 7.911045  -21.05872      13.81995 
1 1 1 29 4  6  f 97.71053 4.278911  98.06756       5.848510  114.3529       11.69702  81.78221       11.69702  106.0440 5.515174  89.37706 6.543637  16.66694       8.557822 
1 1 1 29 4  7  o 139.9956 3.190803  198.3647       6.317038  196.4259       12.63408  200.3034       12.63408  139.3032 4.534740  140.6880 4.490103  -1.384857      6.381606 
1 1 1 29 4  8  o 30.55009 12.09711  6.817877       10.95384  6.817877       10.95384  ?              ?         30.55009 12.09711  ?        ?         ?              ?        
1 1 1 29 4  9  o 28.99363 12.28319  2.584977       12.34327  2.584977       12.34327  ?              ?         28.99363 12.28319  ?        ?         ?              ?        
1 1 1 29 4  10 o 50.44894 13.06241  29.24255       13.28032  29.24255       13.28032  ?              ?         50.44894 13.06241  ?        ?         ?              ?        
1 1 1 29 4  11 o 68.65578 8.730387  49.59925       11.98783  49.59925       11.98783  ?              ?         68.65578 8.730387  ?        ?         ?              ?        
1 1 1 29 4  12 o 42.62185 14.23128  20.67982       14.24969  20.67982       14.24969  ?              ?         42.62185 14.23128  ?        ?         ?              ?        
1 1 1 29 4  13 o 79.52002 8.289349  66.62779       13.18338  66.62779       13.18338  ?              ?         79.52002 8.289349  ?        ?         ?              ?        
1 1 1 29 4  14 o 58.23993 12.33353  39.32396       13.92656  39.32396       13.92656  ?              ?         58.23993 12.33353  ?        ?         ?              ?        
1 1 1 29 4  15 o 82.33999 8.731441  72.28242       14.37893  72.28242       14.37893  ?              ?         82.33999 8.731441  ?        ?         ?              ?        
1 1 1 29 4  16 o 40.19568 14.54300  18.45027       15.05749  18.45027       15.05749  ?              ?         40.19568 14.54300  ?        ?         ?              ?        
1 1 1 29 4  17 f 24.61729 11.74202  -14.70206      15.92992  -14.70206      15.92992  ?              ?         24.61729 11.74202  ?        ?         ?              ?        
1 1 1 29 4  18 o 132.1166 4.730337  182.9356       8.805079  165.4708       17.61016  200.4004       17.61016  125.5070 7.015609  138.7262 6.347093  -13.21920      9.460674 
1 1 1 29 4  19 o 39.88370 15.75755  18.74108       18.54721  18.74108       18.54721  ?              ?         39.88370 15.75755  ?        ?         ?              ?        
1 1 1 29 4  20 o 58.91209 15.52256  46.85271       18.54721  46.85271       18.54721  ?              ?         58.91209 15.52256  ?        ?         ?              ?        
1 1 1 29 5  0  o 27.49397 16.70059  9.208981       16.73773  9.208981       16.73773  9.208981       16.73773  27.49397 16.70059  27.49397 16.70059  0.000000       0.000000 
1 1 1 29 5  1  o 21.92129 10.25551  -9.467479      11.14771  -9.467479      11.14771  ?              ?         21.92129 10.25551  ?        ?         ?              ?        
1 1 1 29 5  2  o 47.35036 8.059207  24.91272       5.379983  29.88880       10.75997  19.93664       10.75997  52.30137 10.65608  42.39935 12.09344  9.902020       16.11841 
1 1 1 29 5  3  o 21.48533 7.027701  -11.39006      5.347671  -22.16618      10.69534  -0.6139321     10.69534  17.36029 8.554066  25.61038 11.15268  -8.250090      14.05540 
1 1 1 29 5  4  o 118.5880 3.238600  142.2707       5.428452  136.9068       10.85690  147.6345       10.85690  116.3264 4.666568  120.8495 4.491910  -4.523087      6.477199 
1 1 1 29 5  5  o 91.72855 4.398178  86.12820       5.686950  78.29249       11.37390  93.96391       11.37390  87.45741 6.502536  95.99969 5.923925  -8.542274      8.796355 
1 1 1 29 5  6  o 52.37046 10.23700  29.95342       10.33991  29.95342       10.33991  ?              ?         52.37046 10.23700  ?        ?         ?              ?        
1 1 1 29 5  7  o 140.8819 3.008818  200.7396       5.993915  197.0722       11.98783  204.4071       11.98783  139.5803 4.294241  142.1835 4.215619  -2.603195      6.017636 
1 1 1 29 5  8  o 75.84535 5.800685  60.14919       6.187789  67.11247       12.37558  53.18591       12.37558  80.43580 7.692830  71.25491 8.684018  9.180893       11.60137 
1 1 1 29 5  9  o 76.85150 5.854392  62.21717       6.252413  74.96433       12.50483  49.47000       12.50483  85.14487 7.343265  68.55812 9.119873  16.58675       11.70878 
1 1 1 29 5  10 o 40.36933 12.23273  18.28871       10.72766  18.28871       10.72766  ?              ?         40.36933 12.23273  ?        ?         ?              ?        
1 1 1 29 5  11 f 30.12544 12.86594  2.681914       13.73269  2.681914       13.73269  ?              ?         30.12544 12.86594  ?        ?         ?              ?        
1 1 1 29 5  12 o 70.88736 9.595111  53.67059       13.60344  53.67059       13.60344  ?              ?         70.88736 9.595111  ?        ?         ?              ?        
1 1 1 29 5  13 o 44.58109 14.13586  23.58792       14.12044  23.58792       14.12044  ?              ?         44.58109 14.13586  ?        ?         ?              ?        
1 1 1 29 5  14 o 131.5978 4.121607  179.2682       7.593370  207.7029       15.18674  150.8334       15.18674  142.4014 5.332369  120.7941 6.286209  21.60732       8.243214 
1 1 1 29 5  15 o 102.6129 5.183859  111.2833       7.399497  133.3525       14.79899  89.21402       14.79899  113.3665 6.527056  91.85925 8.055255  21.50729       10.36772 
1 1 1 29 5  16 o 75.54675 11.05634  63.71968       16.70542  63.71968       16.70542  ?              ?         75.54675 11.05634  ?        ?         ?              ?        
1 1 1 29 5  17 o 78.21339 11.11317  68.79270       17.38397  68.79270       17.38397  ?              ?         78.21339 11.11317  ?        ?         ?              ?        
1 1 1 29 5  18 o 33.61503 14.31894  7.237936       16.93160  7.237936       16.93160  ?              ?         33.61503 14.31894  ?        ?         ?              ?        
1 1 1 29 5  19 o 69.13509 14.29622  60.45616       19.09652  60.45616       19.09652  ?              ?         69.13509 14.29622  ?        ?         ?              ?        
1 1 1 29 5  20 o 70.56599 14.80513  65.23836       20.22745  65.23836       20.22745  ?              ?         70.56599 14.80513  ?        ?         ?              ?        
1 1 1 29 6  0  o 22.75863 14.85233  0.9693664      15.96223  0.9693664      15.96223  0.9693664      15.96223  22.75863 14.85233  22.75863 14.85233  0.000000       0.000000 
1 1 1 29 6  1  o 18.82869 9.245844  -22.42468      11.92321  -22.42468      11.92321  ?              ?         18.82869 9.245844  ?        ?         ?              ?        
1 1 1 29 6  2  o 99.47674 4.195861  100.9110       5.896979  105.9841       11.79396  95.83804       11.79396  102.0266 5.779845  96.92689 6.083946  5.099701       8.391723 
1 1 1 29 6  3  o 33.33027 12.50599  9.887537       11.27696  9.887537       11.27696  ?              ?         33.33027 12.50599  ?        ?         ?              ?        
1 1 1 29 6  4  o 30.29694 12.40798  5.008393       11.98783  5.008393       11.98783  ?              ?         30.29694 12.40798  ?        ?         ?              ?        
1 1 1 29 6  5  o 53.00397 10.52412  30.82585       10.75997  30.82585       10.75997  ?              ?         53.00397 10.52412  ?        ?         ?              ?        
1 1 1 29 6  6  o 136.9489 3.261864  190.0604       6.317038  187.7017       12.63408  192.4192       12.63408  136.0877 4.641889  137.8100 4.583874  -1.722366      6.523728 
1 1 1 29 6  7  o 77.41811 5.837664  63.18653       6.268569  76.80613       12.53714  49.56694       12.53714  86.21423 7.270922  68.62197 9.134931  17.59226       11.67533 
1 1 1 29 6  8  o 111.4548 3.905159  126.8093       6.139321  116.4532       12.27864  137.1653       12.27864  106.8089 5.747947  116.1007 5.287929  -9.291725      7.810319 
1 1 1 29 6  9  o 38.09894 12.92934  15.63911       11.76165  15.63911       11.76165  ?              ?         38.09894 12.92934  ?        ?         ?              ?        
1 1 1 29 6  10 o 45.17421 13.83175  23.65254       13.66807  23.65254       13.66807  ?              ?         45.17421 13.83175  ?        ?         ?              ?        
1 1 1 29 6  11 o 36.82255 13.53457  13.73269       13.08645  13.73269       13.08645  ?              ?         36.82255 13.53457  ?        ?         ?              ?        
1 1 1 29 6  12 o 39.20427 13.85864  16.89929       13.60344  16.89929       13.60344  ?              ?         39.20427 13.85864  ?        ?         ?              ?        
1 1 1 29 6  13 o 91.59517 5.553575  89.03630       7.076375  106.5980       14.15275  71.47462       14.15275  101.1817 6.993726  82.00858 8.628822  19.17316       11.10715 
1 1 1 29 6  14 o 24.29321 11.57848  -14.92824      15.41293  -14.92824      15.41293  ?              ?         24.29321 11.57848  ?        ?         ?              ?        
1 1 1 29 6  15 o 111.3380 7.458583  130.2505       16.60848  130.2505       16.60848  ?              ?         111.3380 7.458583  ?        ?         ?              ?        
1 1 1 29 6  16 o 46.21537 14.46095  26.56064       14.83131  26.56064       14.83131  ?              ?         46.21537 14.46095  ?        ?         ?              ?        
1 1 1 29 6  17 o 41.59975 15.33177  20.64750       16.80235  20.64750       16.80235  ?              ?         41.59975 15.33177  ?        ?         ?              ?        
1 1 1 29 6  18 o 48.73617 15.84961  31.82753       17.67478  31.82753       17.67478  ?              ?         48.73617 15.84961  ?        ?         ?              ?        
1 1 1 29 6  19 o 52.16366 16.91253  38.54847       20.13051  38.54847       20.13051  ?              ?         52.16366 16.91253  ?        ?         ?              ?        
1 1 1 29 6  20 o 36.89049 15.59787  13.79731       19.83970  13.79731       19.83970  ?              ?         36.89049 15.59787  ?        ?         ?              ?        
1 1 1 29 7  0  o 59.94984 17.09203  45.94797       17.73941  45.94797       17.73941  45.94797       17.73941  59.94984 17.09203  59.94984 17.09203  0.000000       0.000000 
1 1 1 29 7  1  o 29.67456 12.45698  3.295846       12.50483  3.295846       12.50483  ?              ?         29.67456 12.45698  ?        ?         ?              ?        
1 1 1 29 7  2  o 27.95689 11.42658  4.135963       10.14603  4.135963       10.14603  ?              ?         27.95689 11.42658  ?        ?         ?              ?        
1 1 1 29 7  3  f 65.68446 5.705049  44.84935       5.299203  45.39866       10.59841  44.30005       10.59841  66.10260 8.016633  65.26632 8.119353  0.8362808      11.41010 
1 1 1 29 7  4  o 28.99039 11.98768  4.103651       11.30927  4.103651       11.30927  ?              ?         28.99039 11.98768  ?        ?         ?              ?        
1 1 1 29 7  5  o 55.00975 10.33664  33.15233       10.95384  33.15233       10.95384  ?              ?         55.00975 10.33664  ?        ?         ?              ?        
1 1 1 29 7  6  o 35.77437 12.92559  12.73101       11.89089  12.73101       11.89089  ?              ?         35.77437 12.92559  ?        ?         ?              ?        
1 1 1 29 7  7  o 130.4599 3.045366  172.4341       5.606169  159.3315       11.21234  185.5367       11.21234  125.4382 4.469266  135.4816 4.137955  -10.04338      6.090732 
1 1 1 29 7  8  o 103.7646 4.272226  110.2654       6.268569  108.3752       12.53714  112.1557       12.53714  102.8538 6.094640  104.6755 5.988574  -1.821693      8.544452 
1 1 1 29 7  9  o 27.64758 11.91974  1.066303       11.98783  1.066303       11.98783  ?              ?         27.64758 11.91974  ?        ?         ?              ?        
1 1 1 29 7  10 o 34.74670 13.59524  10.40453       13.70038  10.40453       13.70038  ?              ?         34.74670 13.59524  ?        ?         ?              ?        
1 1 1 29 7  11 o 109.0015 4.407976  123.3196       6.704784  145.7281       13.40957  100.9110       13.40957  119.2805 5.621024  98.72250 6.791546  20.55798       8.815952 
1 1 1 29 7  12 o 23.49877 10.93679  -8.401175      12.47251  -8.401175      12.47251  ?              ?         23.49877 10.93679  ?        ?         ?              ?        
1 1 1 29 7  13 o 78.08086 9.311178  65.49686       14.54050  65.49686       14.54050  ?              ?         78.08086 9.311178  ?        ?         ?              ?        
1 1 1 29 7  14 o 35.55578 14.23800  11.14771       15.34830  11.14771       15.34830  ?              ?         35.55578 14.23800  ?        ?         ?              ?        
1 1 1 29 7  15 o 34.23839 13.81468  10.01679       14.60512  10.01679       14.60512  ?              ?         34.23839 13.81468  ?        ?         ?              ?        
1 1 1 29 7  16 o 34.27913 13.95033  9.984474       15.05749  9.984474       15.05749  ?              ?         34.27913 13.95033  ?        ?         ?              ?        
1 1 1 29 7  17 o 24.90107 11.99672  -19.12883      17.70709  -19.12883      17.70709  ?              ?         24.90107 11.99672  ?        ?         ?              ?        
1 1 1 29 7  18 o 35.41936 14.64259  11.63240       16.86698  11.63240       16.86698  ?              ?         35.41936 14.64259  ?        ?         ?              ?        
1 1 1 29 7  19 o 29.48392 13.57797  -3.715904      18.57952  -3.715904      18.57952  ?              ?         29.48392 13.57797  ?        ?         ?              ?        
1 1 1 29 7  20 o 34.13663 14.77316  8.950483       18.54721  8.950483       18.54721  ?              ?         34.13663 14.77316  ?        ?         ?              ?        
1 1 1 29 8  0  o 51.01235 17.27186  35.57575       15.73605  35.57575       15.73605  35.57575       15.73605  51.01235 17.27186  51.01235 17.27186  0.000000       0.000000 
1 1 1 29 8  1  o 67.90953 6.277035  48.48447       6.010072  52.63659       12.02014  44.33236       12.02014  70.96663 8.468871  64.85244 9.267303  6.114189       12.55407 
1 1 1 29 8  2  o 67.40391 9.371917  47.95132       12.63408  47.95132       12.63408  ?              ?         67.40391 9.371917  ?        ?         ?              ?        
1 1 1 29 8  3  o 68.77028 6.101600  49.76081       5.880823  42.42594       11.76165  57.09568       11.76165  63.43740 9.270278  74.10316 7.935996  -10.66576      12.20320 
1 1 1 29 8  4  o 89.39724 4.870265  82.44461       6.139321  75.38440       12.27864  89.50484       12.27864  85.44845 7.184824  93.34603 6.576949  -7.897583      9.740531 
1 1 1 29 8  5  o 37.20656 12.79929  14.60512       11.53546  14.60512       11.53546  ?              ?         37.20656 12.79929  ?        ?         ?              ?        
1 1 1 29 8  6  o 84.78529 4.983201  76.19220       5.703105  50.92405       11.40621  101.4604       11.40621  69.88403 8.160814  99.68655 5.721038  -29.80251      9.966402 
1 1 1 29 8  7  o 75.11996 5.822804  59.06673       6.171633  54.63995       12.34327  63.49350       12.34327  72.17350 8.551107  78.06644 7.905616  -5.892937      11.64561 
1 1 1 29 8  8  o 48.49397 12.92237  27.17457       12.76332  27.17457       12.76332  ?              ?         48.49397 12.92237  ?        ?         ?              ?        
1 1 1 29 8  9  o 28.82871 12.63858  -0.1292489     13.92656  -0.1292489     13.92656  ?              ?         28.82871 12.63858  ?        ?         ?              ?        
1 1 1 29 8  10 o 51.46364 12.60809  30.72892       12.89257  30.72892       12.89257  ?              ?         51.46364 12.60809  ?        ?         ?              ?        
1 1 1 29 8  11 o 111.6333 4.263362  128.4734       6.720941  120.7184       13.44188  136.2283       13.44188  108.1599 6.213895  115.1067 5.838881  -6.946793      8.526724 
1 1 1 29 8  12 o 58.08324 13.36958  40.03483       15.21905  40.03483       15.21905  ?              ?         58.08324 13.36958  ?        ?         ?              ?        
1 1 1 29 8  13 o 42.30302 14.47130  21.06756       14.73437  21.06756       14.73437  ?              ?         42.30302 14.47130  ?        ?         ?              ?        
1 1 1 29 8  14 o 46.17635 15.00109  26.39908       15.83298  26.39908       15.83298  ?              ?         46.17635 15.00109  ?        ?         ?              ?        
1 1 1 29 8  15 o 37.78182 14.01725  15.83298       14.08813  15.83298       14.08813  ?              ?         37.78182 14.01725  ?        ?         ?              ?        
1 1 1 29 8  16 o 73.02705 11.48207  60.48846       16.77004  60.48846       16.77004  ?              ?         73.02705 11.48207  ?        ?         ?              ?        
1 1 1 29 8  17 o 25.75535 11.94846  -6.882501      14.73437  -6.882501      14.73437  ?              ?         25.75535 11.94846  ?        ?         ?              ?        
1 1 1 29 8  18 o 51.96556 15.72719  36.67436       17.73941  36.67436       17.73941  ?              ?         51.96556 15.72719  ?        ?         ?              ?        
1 1 1 29 8  19 o 31.85236 14.10114  4.297524       17.80403  4.297524       17.80403  ?              ?         31.85236 14.10114  ?        ?         ?              ?        
1 1 1 29 9  0  o 42.06102 19.45588  28.40244       17.93328  28.40244       17.93328  28.40244       17.93328  42.06102 19.45588  42.06102 19.45588  0.000000       0.000000 
1 1 1 29 9  1  o 92.44982 4.832956  89.47252       6.139321  65.81998       12.27864  113.1251       12.27864  79.65773 7.707125  105.2419 5.833532  -25.58418      9.665913 
1 1 1 29 9  2  o 63.10641 9.933332  42.29669       12.53714  42.29669       12.53714  ?              ?         63.10641 9.933332  ?        ?         ?              ?        
1 1 1 29 9  3  o 131.5979 3.303342  175.7300       6.139321  186.2153       12.27864  165.2447       12.27864  135.5817 4.528133  127.6140 4.810851  7.967705       6.606684 
1 1 1 29 9  4  o 76.86571 5.919772  62.21717       6.349350  73.38103       12.69870  51.05330       12.69870  84.12764 7.547282  69.60378 9.122135  14.52386       11.83954 
1 1 1 29 9  5  o 62.09150 10.32988  41.29501       12.82795  41.29501       12.82795  ?              ?         62.09150 10.32988  ?        ?         ?              ?        
1 1 1 29 9  6  o 90.33478 5.122393  85.15883       6.462442  70.24675       12.92488  100.0709       12.92488  82.08098 7.873253  98.58857 6.554962  -16.50759      10.24479 
1 1 1 29 9  7  o 37.53956 13.60535  14.54050       13.18338  14.54050       13.18338  ?              ?         37.53956 13.60535  ?        ?         ?              ?        
1 1 1 29 9  8  o 90.69885 4.808919  85.12653       6.155477  91.24969       12.31095  79.00336       12.31095  94.07439 6.543201  87.32330 7.049065  6.751091       9.617838 
1 1 1 29 9  9  o 35.83715 14.10186  11.43852       14.79899  11.43852       14.79899  ?              ?         35.83715 14.10186  ?        ?         ?              ?        
1 1 1 29 9  10 o 49.16039 14.06996  29.11330       14.54050  29.11330       14.54050  ?              ?         49.16039 14.06996  ?        ?         ?              ?        
1 1 1 29 9  11 o 108.1466 4.379254  120.8800       6.688628  127.9240       13.37726  113.8359       13.37726  111.4033 6.003977  104.8899 6.376812  6.513451       8.758508 
1 1 1 29 9  12 o 52.69769 14.12016  33.76626       15.18674  33.76626       15.18674  ?              ?         52.69769 14.12016  ?        ?         ?              ?        
1 1 1 29 9  13 o 29.76628 12.81758  2.908099       13.82963  2.908099       13.82963  ?              ?         29.76628 12.81758  ?        ?         ?              ?        
1 1 1 29 9  14 o 47.53876 15.24151  28.62862       16.38229  28.62862       16.38229  ?              ?         47.53876 15.24151  ?        ?         ?              ?        
1 1 1 29 9  15 o 59.77879 13.38881  43.33068       15.60680  43.33068       15.60680  ?              ?         59.77879 13.38881  ?        ?         ?              ?        
1 1 1 29 9  16 o 53.44703 15.29874  37.38523       17.19010  37.38523       17.19010  ?              ?         53.44703 15.29874  ?        ?         ?              ?        
1 1 1 29 9  17 o 29.88141 13.68890  -3.489719      18.61184  -3.489719      18.61184  ?              ?         29.88141 13.68890  ?        ?         ?              ?        
1 1 1 29 9  18 o 53.45277 15.29821  38.96853       17.19010  38.96853       17.19010  ?              ?         53.45277 15.29821  ?        ?         ?              ?        
1 1 1 29 10 0  o 36.81016 18.78826  22.45699       17.25472  22.45699       17.25472  22.45699       17.25472  36.81016 18.78826  36.81016 18.78826  0.000000       0.000000 
1 1 1 29 10 1  o 51.97420 9.686331  29.46874       9.693664  29.46874       9.693664  ?              ?         51.97420 9.686331  ?        ?         ?              ?        
1 1 1 29 10 2  o 141.4551 3.046754  203.0338       6.074697  221.8880       12.14939  184.1796       12.14939  148.1195 4.101214  134.7907 4.506761  13.32875       6.093508 
1 1 1 29 10 3  o 119.3319 3.475140  144.7587       5.864666  144.5002       11.72933  145.0172       11.72933  119.2236 4.919048  119.4402 4.910127  -0.2165985     6.950279 
1 1 1 29 10 4  o 77.50662 5.308693  62.44336       5.816198  64.55981       11.63240  60.32690       11.63240  78.87196 7.374229  76.14128 7.638692  2.730675       10.61739 
1 1 1 29 10 5  f 36.24361 12.55479  13.92656       11.11540  13.92656       11.11540  ?              ?         36.24361 12.55479  ?        ?         ?              ?        
1 1 1 29 10 6  o 51.99042 11.71622  30.66429       11.89089  30.66429       11.89089  ?              ?         51.99042 11.71622  ?        ?         ?              ?        
1 1 1 29 10 7  o 47.76309 13.17683  26.68989       12.98951  26.68989       12.98951  ?              ?         47.76309 13.17683  ?        ?         ?              ?        
1 1 1 29 10 8  o 99.00218 4.229943  101.0888       5.896979  111.5741       11.79396  90.60345       11.79396  104.2977 5.653988  93.70669 6.293019  10.59100       8.459886 
1 1 1 29 10 9  o 86.82825 8.447566  79.90811       14.66974  79.90811       14.66974  ?              ?         86.82825 8.447566  ?        ?         ?              ?        
1 1 1 29 10 10 o 38.80991 13.80009  16.73773       13.50651  16.73773       13.50651  ?              ?         38.80991 13.80009  ?        ?         ?              ?        
1 1 1 29 10 11 o 65.15813 12.42218  49.21151       15.60680  49.21151       15.60680  ?              ?         65.15813 12.42218  ?        ?         ?              ?        
1 1 1 29 10 12 o 36.43576 14.36397  12.76332       15.38061  12.76332       15.38061  ?              ?         36.43576 14.36397  ?        ?         ?              ?        
1 1 1 29 10 13 o 51.52891 14.64132  33.34620       15.80067  33.34620       15.80067  ?              ?         51.52891 14.64132  ?        ?         ?              ?        
1 1 1 29 10 14 o 73.42368 10.40787  59.80991       15.28368  59.80991       15.28368  ?              ?         73.42368 10.40787  ?        ?         ?              ?        
1 1 1 29 10 15 o 39.54439 14.81013  18.22409       15.80067  18.22409       15.80067  ?              ?         39.54439 14.81013  ?        ?         ?              ?        
1 1 1 29 10 16 o 66.97957 13.54719  55.60933       17.51322  55.60933       17.51322  ?              ?         66.97957 13.54719  ?        ?         ?              ?        
1 1 1 29 10 17 o 23.48345 11.38026  -19.67814      16.67310  -19.67814      16.67310  ?              ?         23.48345 11.38026  ?        ?         ?              ?        
1 1 1 29 10 18 f 52.32138 16.53053  39.48552       19.32270  39.48552       19.32270  ?              ?         52.32138 16.53053  ?        ?         ?              ?        
1 1 1 29 11 0  o 32.09278 17.48453  16.80235       15.67142  16.80235       15.67142  16.80235       15.67142  32.09278 17.48453  32.09278 17.48453  0.000000       0.000000 
1 1 1 29 11 1  o 59.25062 10.93606  39.00084       12.47251  39.00084       12.47251  ?              ?         59.25062 10.93606  ?        ?         ?              ?        
1 1 1 29 11 2  o 54.18102 11.11703  32.86152       11.63240  32.86152       11.63240  ?              ?         54.18102 11.11703  ?        ?         ?              ?        
1 1 1 29 11 3  o 78.66541 8.790159  65.33529       13.82963  65.33529       13.82963  ?              ?         78.66541 8.790159  ?        ?         ?              ?        
1 1 1 29 11 4  o 83.19047 5.627666  72.62170       6.591691  80.13429       13.18338  65.10911       13.18338  87.70576 7.515688  78.67517 8.378363  9.030594       11.25533 
1 1 1 29 11 5  o 45.76450 13.67793  24.62191       13.47419  24.62191       13.47419  ?              ?         45.76450 13.67793  ?        ?         ?              ?        
1 1 1 29 11 6  o 30.36613 12.49514  5.654637       12.21402  5.654637       12.21402  ?              ?         30.36613 12.49514  ?        ?         ?              ?        
1 1 1 29 11 7  o 76.20915 5.382922  60.89237       5.800042  62.39489       11.60008  59.38985       11.60008  77.19494 7.513501  75.22337 7.710426  1.971573       10.76584 
1 1 1 29 11 8  o 56.23752 12.04139  36.54511       13.15107  36.54511       13.15107  ?              ?         56.23752 12.04139  ?        ?         ?              ?        
1 1 1 29 11 9  o 30.62147 13.02125  4.039027       13.95888  4.039027       13.95888  ?              ?         30.62147 13.02125  ?        ?         ?              ?        
1 1 1 29 11 10 o 122.5836 4.099141  156.3911       6.979438  189.2850       13.95888  123.4973       13.95888  136.0005 5.131920  109.1668 6.393373  26.83377       8.198281 
1 1 1 29 11 11 o 31.16600 13.18383  5.073017       14.18506  5.073017       14.18506  ?              ?         31.16600 13.18383  ?        ?         ?              ?        
1 1 1 29 11 12 o 22.92735 10.98515  -15.34830      14.34662  -15.34830      14.34662  ?              ?         22.92735 10.98515  ?        ?         ?              ?        
1 1 1 29 11 13 o 98.31817 8.577752  103.8515       16.86698  103.8515       16.86698  ?              ?         98.31817 8.577752  ?        ?         ?              ?        
1 1 1 29 11 14 o 76.41947 10.46497  65.23836       15.99454  65.23836       15.99454  ?              ?         76.41947 10.46497  ?        ?         ?              ?        
1 1 1 29 11 15 o 39.91679 15.58962  19.03189       17.99790  19.03189       17.99790  ?              ?         39.91679 15.58962  ?        ?         ?              ?        
1 1 1 29 11 16 o 53.64809 15.54538  39.03315       17.64247  39.03315       17.64247  ?              ?         53.64809 15.54538  ?        ?         ?              ?        
1 1 1 29 11 17 o 21.72329 10.77622  -31.92447      17.70709  -31.92447      17.70709  ?              ?         21.72329 10.77622  ?        ?         ?              ?        
1 1 1 29 12 0  o 124.1263 8.194808  160.0747       20.16282  160.0747       20.16282  160.0747       20.16282  124.1263 8.194808  124.1263 8.194808  0.000000       0.000000 
1 1 1 29 12 1  o 32.70853 13.03582  8.530425       12.79564  8.530425       12.79564  ?              ?         32.70853 13.03582  ?        ?         ?              ?        
1 1 1 29 12 2  o 72.81065 5.506940  55.75472       5.638482  49.24381       11.27696  62.26563       11.27696  68.33953 8.250689  77.28178 7.296004  -8.942245      11.01388 
1 1 1 29 12 3  o 29.06982 12.52390  2.067982       13.21570  2.067982       13.21570  ?              ?         29.06982 12.52390  ?        ?         ?              ?        
1 1 1 29 12 4  o 119.6094 4.051044  146.9883       6.850189  142.7230       13.70038  151.2535       13.70038  117.8264 5.813797  121.3924 5.643013  -3.565956      8.102088 
1 1 1 29 12 5  f 130.8538 3.920084  175.6653       7.254092  177.2325       14.50818  174.0982       14.50818  131.4526 5.518408  130.2550 5.569147  1.197632       7.840167 
1 1 1 29 12 6  o 47.60859 13.28139  26.98070       13.11876  26.98070       13.11876  ?              ?         47.60859 13.28139  ?        ?         ?              ?        
1 1 1 29 12 7  o 67.49686 10.10103  49.56694       13.63575  49.56694       13.63575  ?              ?         67.49686 10.10103  ?        ?         ?              ?        
1 1 1 29 12 8  o 44.14594 13.75765  23.29711       13.44188  23.29711       13.44188  ?              ?         44.14594 13.75765  ?        ?         ?              ?        
1 1 1 29 12 9  o 90.89366 7.643137  87.01678       13.89425  87.01678       13.89425  ?              ?         90.89366 7.643137  ?        ?         ?              ?        
1 1 1 29 12 10 o 56.69981 12.50300  37.99916       13.79731  37.99916       13.79731  ?              ?         56.69981 12.50300  ?        ?         ?              ?        
1 1 1 29 12 11 o 92.70829 8.382300  91.99288       15.54217  91.99288       15.54217  ?              ?         92.70829 8.382300  ?        ?         ?              ?        
1 1 1 29 12 12 o 35.90658 14.40081  12.18170       15.73605  12.18170       15.73605  ?              ?         35.90658 14.40081  ?        ?         ?              ?        
1 1 1 29 12 13 o 32.43176 13.93591  5.719262       16.28536  5.719262       16.28536  ?              ?         32.43176 13.93591  ?        ?         ?              ?        
1 1 1 29 12 14 o 50.05842 14.41662  32.47377       15.21905  32.47377       15.21905  ?              ?         50.05842 14.41662  ?        ?         ?              ?        
1 1 1 29 12 15 o 39.79313 15.38907  19.41964       17.44860  19.41964       17.44860  ?              ?         39.79313 15.38907  ?        ?         ?              ?        
1 1 1 29 12 16 o 30.28792 13.61022  1.324801       17.22241  1.324801       17.22241  ?              ?         30.28792 13.61022  ?        ?         ?              ?        
1 1 1 29 12 17 o 22.46167 11.09357  -29.21024      18.25640  -29.21024      18.25640  ?              ?         22.46167 11.09357  ?        ?         ?              ?        
1 1 1 29 13 0  o 21.23469 14.72667  -9.564416      20.19513  -9.564416      20.19513  -9.564416      20.19513  21.23469 14.72667  21.23469 14.72667  0.000000       0.000000 
1 1 1 29 13 1  o 114.5621 4.140467  135.5013       6.672472  151.1565       13.34494  119.8460       13.34494  121.3948 5.496507  107.7295 6.193730  13.66531       8.280934 
1 1 1 29 13 2  o 32.16795 12.89303  8.174990       12.60176  8.174990       12.60176  ?              ?         32.16795 12.89303  ?        ?         ?              ?        
1 1 1 29 13 3  o 34.29787 13.41812  10.69534       13.34494  10.69534       13.34494  ?              ?         34.29787 13.41812  ?        ?         ?              ?        
1 1 1 29 13 4  o 29.92373 12.76091  3.457407       13.47419  3.457407       13.47419  ?              ?         29.92373 12.76091  ?        ?         ?              ?        
1 1 1 29 13 5  o 37.01966 14.17199  13.82963       14.70206  13.82963       14.70206  ?              ?         37.01966 14.17199  ?        ?         ?              ?        
1 1 1 29 13 6  o 24.91622 11.45889  -6.494755      13.18338  -6.494755      13.18338  ?              ?         24.91622 11.45889  ?        ?         ?              ?        
1 1 1 29 13 7  o 56.62262 13.84862  38.90390       15.57449  38.90390       15.57449  ?              ?         56.62262 13.84862  ?        ?         ?              ?        
1 1 1 29 13 8  o 73.44125 10.11939  59.19597       14.86362  59.19597       14.86362  ?              ?         73.44125 10.11939  ?        ?         ?              ?        
1 1 1 29 13 9  o 46.59237 13.99837  26.78683       14.08813  26.78683       14.08813  ?              ?         46.59237 13.99837  ?        ?         ?              ?        
1 1 1 29 13 10 o 108.5886 7.290356  124.2405       15.83298  124.2405       15.83298  ?              ?         108.5886 7.290356  ?        ?         ?              ?        
1 1 1 29 13 11 o 32.47435 13.77181  6.333194       15.54217  6.333194       15.54217  ?              ?         32.47435 13.77181  ?        ?         ?              ?        
1 1 1 29 13 12 o 34.71278 14.17715  10.98615       15.60680  10.98615       15.60680  ?              ?         34.71278 14.17715  ?        ?         ?              ?        
1 1 1 29 13 13 o 25.30093 11.92544  -10.98615      15.86530  -10.98615      15.86530  ?              ?         25.30093 11.92544  ?        ?         ?              ?        
1 1 1 29 13 14 o 77.34965 10.88218  68.79270       16.83466  68.79270       16.83466  ?              ?         77.34965 10.88218  ?        ?         ?              ?        
1 1 1 29 13 15 o 38.15860 15.12082  17.48091       17.12547  17.48091       17.12547  ?              ?         38.15860 15.12082  ?        ?         ?              ?        
1 1 1 29 14 0  o 30.06524 17.14115  14.70206       15.89761  14.70206       15.89761  14.70206       15.89761  30.06524 17.14115  30.06524 17.14115  0.000000       0.000000 
1 1 1 29 14 1  o 109.8392 4.559048  125.1614       7.076375  130.6383       14.15275  119.6844       14.15275  112.3323 6.299499  107.3460 6.592116  4.986298       9.118096 
1 1 1 29 14 2  o 85.15162 8.898498  77.64625       15.15443  77.64625       15.15443  ?              ?         85.15162 8.898498  ?        ?         ?              ?        
1 1 1 29 14 3  o 39.39263 13.99783  17.61016       13.89425  17.61016       13.89425  ?              ?         39.39263 13.99783  ?        ?         ?              ?        
1 1 1 29 14 4  o 94.19976 7.323435  93.12380       13.79731  93.12380       13.79731  ?              ?         94.19976 7.323435  ?        ?         ?              ?        
1 1 1 29 14 5  o 28.64363 12.79568  -1.389425      15.02518  -1.389425      15.02518  ?              ?         28.64363 12.79568  ?        ?         ?              ?        
1 1 1 29 14 6  o 25.17216 11.69548  -8.045741      14.18506  -8.045741      14.18506  ?              ?         25.17216 11.69548  ?        ?         ?              ?        
1 1 1 29 14 7  o 65.67933 12.14108  50.40705       15.34830  50.40705       15.34830  ?              ?         65.67933 12.14108  ?        ?         ?              ?        
1 1 1 29 14 8  o 72.30327 10.05521  57.61268       14.54050  57.61268       14.54050  ?              ?         72.30327 10.05521  ?        ?         ?              ?        
1 1 1 29 14 9  o 35.81286 13.76944  13.28032       13.92656  13.28032       13.92656  ?              ?         35.81286 13.76944  ?        ?         ?              ?        
1 1 1 29 14 10 o 46.59697 15.08887  27.98238       16.02686  27.98238       16.02686  ?              ?         46.59697 15.08887  ?        ?         ?              ?        
1 1 1 29 14 11 o 47.32780 14.69122  29.21024       15.34830  29.21024       15.34830  ?              ?         47.32780 14.69122  ?        ?         ?              ?        
1 1 1 29 14 12 o 28.18440 12.74040  -1.550986      15.31599  -1.550986      15.31599  ?              ?         28.18440 12.74040  ?        ?         ?              ?        
1 1 1 29 14 13 f 56.86198 13.92838  41.74738       15.73605  41.74738       15.73605  ?              ?         56.86198 13.92838  ?        ?         ?              ?        
1 1 1 29 14 14 o 33.60091 14.24994  9.435166       16.64079  9.435166       16.64079  ?              ?         33.60091 14.24994  ?        ?         ?              ?        
1 1 1 29 14 15 o 45.11072 15.42375  29.37180       16.73773  29.37180       16.73773  ?              ?         45.11072 15.42375  ?        ?         ?              ?        
1 1 1 29 15 0  o 190.0322 5.810171  368.0684       22.03693  368.0684       22.03693  368.0684       22.03693  190.0322 5.810171  190.0322 5.810171  0.000000       0.000000 
1 1 1 29 15 1  o 45.10933 14.33121  25.10659       14.50818  25.10659       14.50818  ?              ?         45.10933 14.33121  ?        ?         ?              ?        
1 1 1 29 15 2  o 82.50308 8.870839  73.34872       14.63743  73.34872       14.63743  ?              ?         82.50308 8.870839  ?        ?         ?              ?        
1 1 1 29 15 3  o 72.02689 9.174140  56.22326       13.21570  56.22326       13.21570  ?              ?         72.02689 9.174140  ?        ?         ?              ?        
1 1 1 29 15 4  o 49.06016 13.04318  29.17793       13.02182  29.17793       13.02182  ?              ?         49.06016 13.04318  ?        ?         ?              ?        
1 1 1 29 15 5  o 59.99955 12.47723  42.65212       14.47587  42.65212       14.47587  ?              ?         59.99955 12.47723  ?        ?         ?              ?        
1 1 1 29 15 6  o 73.08137 9.594443  58.38817       14.02350  58.38817       14.02350  ?              ?         73.08137 9.594443  ?        ?         ?              ?        
1 1 1 29 15 7  o 48.97036 14.25308  30.08267       14.79899  30.08267       14.79899  ?              ?         48.97036 14.25308  ?        ?         ?              ?        
1 1 1 29 15 8  o 43.19847 15.44201  23.62023       16.93160  23.62023       16.93160  ?              ?         43.19847 15.44201  ?        ?         ?              ?        
1 1 1 29 15 9  o 31.06740 13.45634  4.588334       15.41293  4.588334       15.41293  ?              ?         31.06740 13.45634  ?        ?         ?              ?        
1 1 1 29 15 10 o 28.00750 12.86204  -4.556022      16.54385  -4.556022      16.54385  ?              ?         28.00750 12.86204  ?        ?         ?              ?        
1 1 1 29 15 11 f 25.06208 11.94586  -12.89257      16.41460  -12.89257      16.41460  ?              ?         25.06208 11.94586  ?        ?         ?              ?        
1 1 1 29 15 12 o 37.84711 14.86470  17.19010       16.41460  17.19010       16.41460  ?              ?         37.84711 14.86470  ?        ?         ?              ?        
1 1 1 29 15 13 o 32.38841 13.96968  7.367185       16.47923  7.367185       16.47923  ?              ?         32.38841 13.96968  ?        ?         ?              ?        
1 1 1 29 16 0  o 73.48908 18.34141  70.02056       23.29711  70.02056       23.29711  70.02056       23.29711  73.48908 18.34141  73.48908 18.34141  0.000000       0.000000 
1 1 1 29 16 1  o 141.3179 4.044504  206.4427       8.078053  198.3001       16.15611  214.5854       16.15611  138.4369 5.835187  144.1989 5.602022  -5.761948      8.089008 
1 1 1 29 16 2  f 25.10368 11.74211  -9.047421      14.60512  -9.047421      14.60512  ?              ?         25.10368 11.74211  ?        ?         ?              ?        
1 1 1 29 16 3  o 45.01643 15.03167  25.59127       15.89761  25.59127       15.89761  ?              ?         45.01643 15.03167  ?        ?         ?              ?        
1 1 1 29 16 4  o 34.89903 14.04057  11.37390       15.02518  11.37390       15.02518  ?              ?         34.89903 14.04057  ?        ?         ?              ?        
1 1 1 29 16 5  o 45.68900 14.71179  26.75451       15.25136  26.75451       15.25136  ?              ?         45.68900 14.71179  ?        ?         ?              ?        
1 1 1 29 16 6  f 28.15508 12.41278  1.195552       13.60344  1.195552       13.60344  ?              ?         28.15508 12.41278  ?        ?         ?              ?        
1 1 1 29 16 7  o 58.03984 14.43391  43.33068       16.70542  43.33068       16.70542  ?              ?         58.03984 14.43391  ?        ?         ?              ?        
1 1 1 29 16 8  o 74.40899 11.02999  63.46119       16.41460  63.46119       16.41460  ?              ?         74.40899 11.02999  ?        ?         ?              ?        
1 1 1 29 16 9  o 43.34478 14.45541  24.52497       14.70206  24.52497       14.70206  ?              ?         43.34478 14.45541  ?        ?         ?              ?        
1 1 1 29 16 10 o 37.83421 15.08997  16.89929       17.15779  16.89929       17.15779  ?              ?         37.83421 15.08997  ?        ?         ?              ?        
1 1 1 29 16 11 o 35.28868 14.63455  12.50483       16.93160  12.50483       16.93160  ?              ?         35.28868 14.63455  ?        ?         ?              ?        
1 1 1 29 16 12 o 77.80857 11.23328  72.25011       17.48091  72.25011       17.48091  ?              ?         77.80857 11.23328  ?        ?         ?              ?        
1 1 1 29 17 0  f 17.33736 12.51460  -23.52329      19.51658  -23.52329      19.51658  -23.52329      19.51658  17.33736 12.51460  17.33736 12.51460  0.000000       0.000000 
1 1 1 29 17 1  o 41.78361 14.64153  22.13387       15.15443  22.13387       15.15443  ?              ?         41.78361 14.64153  ?        ?         ?              ?        
1 1 1 29 17 2  o 50.45289 14.58144  33.15233       15.54217  33.15233       15.54217  ?              ?         50.45289 14.58144  ?        ?         ?              ?        
1 1 1 29 17 3  o 29.23831 12.98385  0.9693664      15.25136  0.9693664      15.25136  ?              ?         29.23831 12.98385  ?        ?         ?              ?        
1 1 1 29 17 4  o 76.62021 10.24778  66.07848       15.70374  66.07848       15.70374  ?              ?         76.62021 10.24778  ?        ?         ?              ?        
1 1 1 29 17 5  o 51.31750 14.71994  34.60638       15.89761  34.60638       15.89761  ?              ?         51.31750 14.71994  ?        ?         ?              ?        
1 1 1 29 17 6  o 31.36974 13.49821  5.848510       15.31599  5.848510       15.31599  ?              ?         31.36974 13.49821  ?        ?         ?              ?        
1 1 1 29 17 7  o 29.55783 13.39933  -0.4200588     17.06085  -0.4200588     17.06085  ?              ?         29.55783 13.39933  ?        ?         ?              ?        
1 1 1 29 17 8  o 48.03586 14.90517  31.31054       15.80067  31.31054       15.80067  ?              ?         48.03586 14.90517  ?        ?         ?              ?        
1 1 1 29 17 9  o 92.18230 8.395078  93.15611       15.47755  93.15611       15.47755  ?              ?         92.18230 8.395078  ?        ?         ?              ?        
1 1 1 29 17 10 o 47.65464 15.07146  32.21527       16.05917  32.21527       16.05917  ?              ?         47.65464 15.07146  ?        ?         ?              ?        
1 1 1 29 18 0  o 42.45347 20.72508  33.60470       20.58288  33.60470       20.58288  33.60470       20.58288  42.45347 20.72508  42.45347 20.72508  0.000000       0.000000 
1 1 1 29 18 1  o 79.43753 9.945345  71.34537       15.80067  71.34537       15.80067  ?              ?         79.43753 9.945345  ?        ?         ?              ?        
1 1 1 29 18 2  o 35.74028 14.24605  14.08813       15.28368  14.08813       15.28368  ?              ?         35.74028 14.24605  ?        ?         ?              ?        
1 1 1 29 18 3  o 27.82848 12.68415  -2.391104      15.70374  -2.391104      15.70374  ?              ?         27.82848 12.68415  ?        ?         ?              ?        
1 1 1 29 18 4  o 55.32785 14.25323  40.22871       15.86530  40.22871       15.86530  ?              ?         55.32785 14.25323  ?        ?         ?              ?        
1 1 1 29 18 5  o 42.54042 14.65264  24.00798       15.12212  24.00798       15.12212  ?              ?         42.54042 14.65264  ?        ?         ?              ?        
1 1 1 29 18 6  o 43.29791 14.13415  24.78347       14.05581  24.78347       14.05581  ?              ?         43.29791 14.13415  ?        ?         ?              ?        
1 1 1 29 18 7  o 51.54473 13.97432  35.54344       14.76668  35.54344       14.76668  ?              ?         51.54473 13.97432  ?        ?         ?              ?        
1 1 1 29 18 8  o 84.96371 9.830911  83.55938       16.70542  83.55938       16.70542  ?              ?         84.96371 9.830911  ?        ?         ?              ?        
1 1 1 29 18 9  o 73.31799 11.06191  64.52749       16.22073  64.52749       16.22073  ?              ?         73.31799 11.06191  ?        ?         ?              ?        
1 1 1 29 19 1  o 35.55204 14.36758  14.57281       15.83298  14.57281       15.83298  ?              ?         35.55204 14.36758  ?        ?         ?              ?        
1 1 1 29 19 2  o 42.42526 14.98330  25.23584       15.89761  25.23584       15.89761  ?              ?         42.42526 14.98330  ?        ?         ?              ?        
1 1 1 29 19 3  o 57.95262 14.55920  46.17415       16.86698  46.17415       16.86698  ?              ?         57.95262 14.55920  ?        ?         ?              ?        
1 1 1 29 19 4  o 32.23169 13.96467  8.659673       16.60848  8.659673       16.60848  ?              ?         32.23169 13.96467  ?        ?         ?              ?        
1 1 1 29 19 5  o 22.56173 10.93255  -16.47923      15.38061  -16.47923      15.38061  ?              ?         22.56173 10.93255  ?        ?         ?              ?        
1 1 1 30 0  0  o 162.5467 6.804423  267.5128       22.03693  267.5128       22.03693  267.5128       22.03693  162.5467 6.804423  162.5467 6.804423  0.000000       0.000000 
1 1 1 30 0  1  o 45.36525 18.79045  31.18129       16.86698  31.18129       16.86698  31.18129       16.86698  45.36525 18.79045  45.36525 18.79045  0.000000       0.000000 
1 1 1 30 0  2  o 61.27727 17.02719  47.82208       18.03021  47.82208       18.03021  47.82208       18.03021  61.27727 17.02719  61.27727 17.02719  0.000000       0.000000 
1 1 1 30 0  3  o 80.42274 10.42466  69.98826       16.31767  69.98826       16.31767  69.98826       16.31767  80.42274 10.42466  80.42274 10.42466  0.000000       0.000000 
1 1 1 30 0  4  o 80.64471 11.68703  70.08519       18.19178  70.08519       18.19178  70.08519       18.19178  80.64471 11.68703  80.64471 11.68703  0.000000       0.000000 
1 1 1 30 0  5  o 64.78017 14.20388  49.56694       16.09148  49.56694       16.09148  49.56694       16.09148  64.78017 14.20388  64.78017 14.20388  0.000000       0.000000 
1 1 1 30 0  6  o 28.88216 17.16829  11.72933       16.96391  11.72933       16.96391  11.72933       16.96391  28.88216 17.16829  28.88216 17.16829  0.000000       0.000000 
1 1 1 30 0  7  o 21.84406 14.45681  -0.4523710     15.80067  -0.4523710     15.80067  -0.4523710     15.80067  21.84406 14.45681  21.84406 14.45681  0.000000       0.000000 
1 1 1 30 0  8  o 37.10410 18.15109  22.52161       15.80067  22.52161       15.80067  22.52161       15.80067  37.10410 18.15109  37.10410 18.15109  0.000000       0.000000 
1 1 1 30 0  9  o 52.48177 18.21327  38.61309       17.22241  38.61309       17.22241  38.61309       17.22241  52.48177 18.21327  52.48177 18.21327  0.000000       0.000000 
1 1 1 30 0  10 o 27.46130 17.31260  7.787243       19.64583  7.787243       19.64583  7.787243       19.64583  27.46130 17.31260  27.46130 17.31260  0.000000       0.000000 
1 1 1 30 0  11 o 22.14431 15.16161  -6.624004      20.19513  -6.624004      20.19513  -6.624004      20.19513  22.14431 15.16161  22.14431 15.16161  0.000000       0.000000 
1 1 1 30 0  12 o 25.44611 16.91834  0.7431809      21.97231  0.7431809      21.97231  0.7431809      21.97231  25.44611 16.91834  25.44611 16.91834  0.000000       0.000000 
1 1 1 30 0  13 o 28.83525 18.12838  9.887537       21.35837  9.887537       21.35837  9.887537       21.35837  28.83525 18.12838  28.83525 18.12838  0.000000       0.000000 
1 1 1 30 0  14 o 26.31748 17.37184  2.843475       22.61855  2.843475       22.61855  2.843475       22.61855  26.31748 17.37184  26.31748 17.37184  0.000000       0.000000 
1 1 1 30 0  15 o 122.0117 9.132372  157.4251       22.03693  157.4251       22.03693  157.4251       22.03693  122.0117 9.132372  122.0117 9.132372  0.000000       0.000000 
1 1 1 30 0  16 o 36.53616 19.98866  24.26647       20.55057  24.26647       20.55057  24.26647       20.55057  36.53616 19.98866  36.53616 19.98866  0.000000       0.000000 
1 1 1 30 1  0  o 43.75913 19.12577  29.82417       17.28703  29.82417       17.28703  29.82417       17.28703  43.75913 19.12577  43.75913 19.12577  0.000000       0.000000 
1 1 1 30 1  1  o 40.34414 12.25634  18.15946       10.75997  18.15946       10.75997  ?              ?         40.34414 12.25634  ?        ?         ?              ?        
1 1 1 30 1  2  o 56.16263 10.48671  34.60638       11.34159  34.60638       11.34159  ?              ?         56.16263 10.48671  ?        ?         ?              ?        
1 1 1 30 1  3  o 89.03004 4.888998  81.65296       6.155477  82.26690       12.31095  81.03903       12.31095  89.37484 6.887259  88.68526 6.940812  0.6895828      9.777996 
1 1 1 30 1  4  f 83.41640 5.356452  72.31473       6.284725  63.94587       12.56945  80.68359       12.56945  78.40008 8.016225  88.43272 7.106789  -10.03264      10.71290 
1 1 1 30 1  5  o 94.30341 4.715533  91.45972       6.284725  95.19180       12.56945  87.72766       12.56945  96.28216 6.527404  92.32465 6.807202  3.957504       9.431067 
1 1 1 30 1  6  o 103.8454 4.219464  111.1217       6.123165  130.3475       12.24633  91.89594       12.24633  113.1023 5.413830  94.58843 6.473482  18.51384       8.438929 
1 1 1 30 1  7  o 65.90956 9.241228  45.94797       12.18170  45.94797       12.18170  ?              ?         65.90956 9.241228  ?        ?         ?              ?        
1 1 1 30 1  8  o 68.63578 9.862800  50.31011       13.53882  50.31011       13.53882  ?              ?         68.63578 9.862800  ?        ?         ?              ?        
1 1 1 30 1  9  o 30.19201 12.66889  4.103651       12.92488  4.103651       12.92488  ?              ?         30.19201 12.66889  ?        ?         ?              ?        
1 1 1 30 1  10 o 31.87712 12.96230  7.011751       12.98951  7.011751       12.98951  ?              ?         31.87712 12.96230  ?        ?         ?              ?        
1 1 1 30 1  11 o 73.51967 8.570335  57.35418       12.60176  57.35418       12.60176  ?              ?         73.51967 8.570335  ?        ?         ?              ?        
1 1 1 30 1  12 o 38.32217 13.90092  15.99454       13.76500  15.99454       13.76500  ?              ?         38.32217 13.90092  ?        ?         ?              ?        
1 1 1 30 1  13 o 54.21507 13.69562  35.41418       14.86362  35.41418       14.86362  ?              ?         54.21507 13.69562  ?        ?         ?              ?        
1 1 1 30 1  14 o 42.19993 14.85151  21.22912       15.60680  21.22912       15.60680  ?              ?         42.19993 14.85151  ?        ?         ?              ?        
1 1 1 30 1  15 o 76.30152 10.58702  64.75368       16.15611  64.75368       16.15611  ?              ?         76.30152 10.58702  ?        ?         ?              ?        
1 1 1 30 1  16 o 110.3271 8.244476  130.1859       18.19178  130.1859       18.19178  ?              ?         110.3271 8.244476  ?        ?         ?              ?        
1 1 1 30 1  17 o 39.45057 15.79951  17.70709       18.90265  17.70709       18.90265  ?              ?         39.45057 15.79951  ?        ?         ?              ?        
1 1 1 30 1  18 o 36.90841 15.25959  13.70038       18.32102  13.70038       18.32102  ?              ?         36.90841 15.25959  ?        ?         ?              ?        
1 1 1 30 1  19 o 29.93670 13.67876  -1.744860      18.45027  -1.744860      18.45027  ?              ?         29.93670 13.67876  ?        ?         ?              ?        
1 1 1 30 2  0  o 92.40646 8.820583  89.73102       16.02686  89.73102       16.02686  89.73102       16.02686  92.40646 8.820583  92.40646 8.820583  0.000000       0.000000 
1 1 1 30 2  1  o 69.76086 6.593063  53.76753       5.896979  74.60889       11.79396  32.92615       11.79396  85.09603 6.929793  54.42568 11.21837  30.67035       13.18613 
1 1 1 30 2  2  o 40.58556 13.02124  18.28871       11.95552  18.28871       11.95552  ?              ?         40.58556 13.02124  ?        ?         ?              ?        
1 1 1 30 2  3  o 87.63881 5.234915  79.52036       6.478599  74.70584       12.95720  84.33488       12.95720  84.89201 7.631577  90.38560 7.167733  -5.493599      10.46983 
1 1 1 30 2  4  o 117.8431 3.534976  141.2044       5.880823  131.6723       11.76165  150.7365       11.76165  113.7987 5.167743  121.8875 4.824796  -8.088814      7.069952 
1 1 1 30 2  5  o 35.46137 12.60971  12.73101       11.27696  12.73101       11.27696  ?              ?         35.46137 12.60971  ?        ?         ?              ?        
1 1 1 30 2  6  f 82.98025 5.088641  71.26460       5.961604  66.66010       11.92321  75.86908       11.92321  80.20580 7.432884  85.75470 6.951927  -5.548904      10.17728 
1 1 1 30 2  7  o 22.47194 10.37213  -7.011751      10.92153  -7.011751      10.92153  ?              ?         22.47194 10.37213  ?        ?         ?              ?        
1 1 1 30 2  8  o 54.77282 12.58633  34.41251       13.50651  34.41251       13.50651  ?              ?         54.77282 12.58633  ?        ?         ?              ?        
1 1 1 30 2  9  o 44.61758 13.42873  23.10323       12.95720  23.10323       12.95720  ?              ?         44.61758 13.42873  ?        ?         ?              ?        
1 1 1 30 2  10 o 50.45575 13.22421  29.98573       13.50651  29.98573       13.50651  ?              ?         50.45575 13.22421  ?        ?         ?              ?        
1 1 1 30 2  11 o 74.83282 10.12552  60.81159       15.15443  60.81159       15.15443  ?              ?         74.83282 10.12552  ?        ?         ?              ?        
1 1 1 30 2  12 o 39.73877 14.32828  17.61016       14.60512  17.61016       14.60512  ?              ?         39.73877 14.32828  ?        ?         ?              ?        
1 1 1 30 2  13 o 81.58348 9.703548  72.12086       15.83298  72.12086       15.83298  ?              ?         81.58348 9.703548  ?        ?         ?              ?        
1 1 1 30 2  14 o 34.64757 14.32756  9.208981       16.15611  9.208981       16.15611  ?              ?         34.64757 14.32756  ?        ?         ?              ?        
1 1 1 30 2  15 o 69.13783 10.95958  53.57365       15.15443  53.57365       15.15443  ?              ?         69.13783 10.95958  ?        ?         ?              ?        
1 1 1 30 2  16 o 62.66734 13.06176  47.24046       15.83298  47.24046       15.83298  ?              ?         62.66734 13.06176  ?        ?         ?              ?        
1 1 1 30 2  17 o 109.8546 8.353466  130.6060       18.35334  130.6060       18.35334  ?              ?         109.8546 8.353466  ?        ?         ?              ?        
1 1 1 30 2  18 o 59.34515 15.64705  47.49895       18.83802  47.49895       18.83802  ?              ?         59.34515 15.64705  ?        ?         ?              ?        
1 1 1 30 3  0  o 54.64212 18.43284  41.06882       17.96559  41.06882       17.96559  41.06882       17.96559  54.64212 18.43284  54.64212 18.43284  0.000000       0.000000 
1 1 1 30 3  1  f 62.73154 10.09571  41.87663       12.66639  41.87663       12.66639  ?              ?         62.73154 10.09571  ?        ?         ?              ?        
1 1 1 30 3  2  o 72.23242 5.733309  54.88230       5.751574  43.42761       11.50315  66.33698       11.50315  64.30338 8.944434  80.16147 7.174986  -15.85809      11.46662 
1 1 1 30 3  3  o 29.80764 12.13797  5.234579       11.40621  5.234579       11.40621  ?              ?         29.80764 12.13797  ?        ?         ?              ?        
1 1 1 30 3  4  f 118.8754 4.027356  144.2256       6.769409  147.2791       13.53882  141.1721       13.53882  120.1597 5.633677  117.5910 5.756740  2.568665       8.054711 
1 1 1 30 3  5  o 50.06689 13.06201  28.82249       13.21570  28.82249       13.21570  ?              ?         50.06689 13.06201  ?        ?         ?              ?        
1 1 1 30 3  6  o 29.75769 12.40914  4.103651       12.27864  4.103651       12.27864  ?              ?         29.75769 12.40914  ?        ?         ?              ?        
1 1 1 30 3  7  o 65.11044 10.84345  45.85103       14.12044  45.85103       14.12044  ?              ?         65.11044 10.84345  ?        ?         ?              ?        
1 1 1 30 3  8  o 85.52500 5.719759  77.75934       6.720941  98.03526       13.44188  57.48343       13.44188  97.37879 6.901852  73.67121 9.122886  23.70758       11.43952 
1 1 1 30 3  9  o 35.65478 13.70607  11.82627       13.79731  11.82627       13.79731  ?              ?         35.65478 13.70607  ?        ?         ?              ?        
1 1 1 30 3  10 o 140.4481 3.550071  201.4020       7.044063  191.0944       14.08813  211.7096       14.08813  136.7786 5.149975  144.1176 4.887717  -7.339081      7.100142 
1 1 1 30 3  11 o 50.82211 13.59181  30.92279       14.08813  30.92279       14.08813  ?              ?         50.82211 13.59181  ?        ?         ?              ?        
1 1 1 30 3  12 o 50.83018 13.63608  31.05204       14.15275  31.05204       14.15275  ?              ?         50.83018 13.63608  ?        ?         ?              ?        
1 1 1 30 3  13 o 33.27305 13.63224  8.239614       14.47587  8.239614       14.47587  ?              ?         33.27305 13.63224  ?        ?         ?              ?        
1 1 1 30 3  14 o 36.61697 14.51969  13.02182       15.80067  13.02182       15.80067  ?              ?         36.61697 14.51969  ?        ?         ?              ?        
1 1 1 30 3  15 o 33.90176 14.44124  7.044063       17.22241  7.044063       17.22241  ?              ?         33.90176 14.44124  ?        ?         ?              ?        
1 1 1 30 3  16 o 53.75095 15.29005  37.44986       17.22241  37.44986       17.22241  ?              ?         53.75095 15.29005  ?        ?         ?              ?        
1 1 1 30 3  17 o 62.64648 14.96159  51.02098       18.51490  51.02098       18.51490  ?              ?         62.64648 14.96159  ?        ?         ?              ?        
1 1 1 30 3  18 o 32.24174 13.93179  6.365506       16.44692  6.365506       16.44692  ?              ?         32.24174 13.93179  ?        ?         ?              ?        
1 1 1 30 4  0  o 89.21442 10.62951  85.62737       18.51490  85.62737       18.51490  85.62737       18.51490  89.21442 10.62951  89.21442 10.62951  0.000000       0.000000 
1 1 1 30 4  1  o 27.73324 11.76299  2.100294       11.34159  2.100294       11.34159  ?              ?         27.73324 11.76299  ?        ?         ?              ?        
1 1 1 30 4  2  o 59.28259 11.06711  38.80697       12.63408  38.80697       12.63408  ?              ?         59.28259 11.06711  ?        ?         ?              ?        
1 1 1 30 4  3  o 138.3547 2.994539  193.8248       5.848510  207.1859       11.69702  180.4637       11.69702  143.1833 4.084632  133.5262 4.380049  9.657135       5.989078 
1 1 1 30 4  4  o 30.06045 12.49177  4.362149       12.37558  4.362149       12.37558  ?              ?         30.06045 12.49177  ?        ?         ?              ?        
1 1 1 30 4  5  o 38.98464 13.19305  16.54385       12.24633  16.54385       12.24633  ?              ?         38.98464 13.19305  ?        ?         ?              ?        
1 1 1 30 4  6  o 46.91557 12.77754  25.33278       12.31095  25.33278       12.31095  ?              ?         46.91557 12.77754  ?        ?         ?              ?        
1 1 1 30 4  7  o 33.99681 13.22468  9.952163       12.92488  9.952163       12.92488  ?              ?         33.99681 13.22468  ?        ?         ?              ?        
1 1 1 30 4  8  o 98.36504 4.914219  100.7172       6.769409  116.3563       13.53882  85.07806       13.53882  106.3146 6.367340  90.41551 7.487000  15.89905       9.828438 
1 1 1 30 4  9  o 102.3048 4.705348  110.5885       6.559380  143.4662       13.11876  77.71088       13.11876  118.3733 5.541267  86.23629 7.606286  32.13699       9.410697 
1 1 1 30 4  10 o 84.69135 5.684140  75.61058       6.801721  72.05624       13.60344  79.16492       13.60344  82.59293 8.235233  86.78976 7.837009  -4.196823      11.36828 
1 1 1 30 4  11 o 81.47356 5.767172  71.26459       6.446287  90.11876       12.89257  52.41041       12.89257  93.04430 6.928191  69.90283 9.221782  23.14146       11.53434 
1 1 1 30 4  12 o 103.4731 5.045640  111.8326       7.383341  112.4788       14.76668  111.1863       14.76668  103.7854 7.114045  103.1609 7.157115  0.6245575      10.09128 
1 1 1 30 4  13 o 24.79126 11.74992  -13.76500      15.67142  -13.76500      15.67142  ?              ?         24.79126 11.74992  ?        ?         ?              ?        
1 1 1 30 4  14 o 23.76976 11.37083  -15.41293      15.21905  -15.41293      15.21905  ?              ?         23.76976 11.37083  ?        ?         ?              ?        
1 1 1 30 4  15 o 63.34513 13.57854  48.75913       16.70542  48.75913       16.70542  ?              ?         63.34513 13.57854  ?        ?         ?              ?        
1 1 1 30 4  16 o 33.31190 14.19280  7.205624       16.64079  7.205624       16.64079  ?              ?         33.31190 14.19280  ?        ?         ?              ?        
1 1 1 30 4  17 o 47.95792 16.41890  31.66597       18.96727  31.66597       18.96727  ?              ?         47.95792 16.41890  ?        ?         ?              ?        
1 1 1 30 4  18 o 44.35008 16.79200  27.62694       20.45363  27.62694       20.45363  ?              ?         44.35008 16.79200  ?        ?         ?              ?        
1 1 1 30 4  19 o 43.04353 16.02690  25.72052       18.45027  25.72052       18.45027  ?              ?         43.04353 16.02690  ?        ?         ?              ?        
1 1 1 30 5  0  o 46.74365 18.22544  32.05371       16.18842  32.05371       16.18842  32.05371       16.18842  46.74365 18.22544  46.74365 18.22544  0.000000       0.000000 
1 1 1 30 5  1  o 49.60410 11.23506  27.49769       10.88922  27.49769       10.88922  ?              ?         49.60410 11.23506  ?        ?         ?              ?        
1 1 1 30 5  2  o 78.22697 6.119299  64.83446       6.640160  50.95636       13.28032  78.71255       13.28032  69.35657 9.573945  87.09737 7.623835  -17.74081      12.23860 
1 1 1 30 5  3  o 85.24001 5.029616  75.10974       6.058540  71.86237       12.11708  78.35712       12.11708  83.33517 7.270088  87.14485 6.952264  -3.809685      10.05923 
1 1 1 30 5  4  o 63.49738 10.12661  43.10449       12.86026  43.10449       12.86026  ?              ?         63.49738 10.12661  ?        ?         ?              ?        
1 1 1 30 5  5  o 32.02736 12.61685  8.110365       11.85858  8.110365       11.85858  ?              ?         32.02736 12.61685  ?        ?         ?              ?        
1 1 1 30 5  6  o 66.43845 9.678328  47.04658       12.86026  47.04658       12.86026  ?              ?         66.43845 9.678328  ?        ?         ?              ?        
1 1 1 30 5  7  f 60.67677 12.03702  41.68275       14.08813  41.68275       14.08813  ?              ?         60.67677 12.03702  ?        ?         ?              ?        
1 1 1 30 5  8  o 30.91115 12.64645  6.074697       12.44020  6.074697       12.44020  ?              ?         30.91115 12.64645  ?        ?         ?              ?        
1 1 1 30 5  9  o 25.35906 11.76423  -8.595049      14.28200  -8.595049      14.28200  ?              ?         25.35906 11.76423  ?        ?         ?              ?        
1 1 1 30 5  10 o 151.4651 3.493581  234.2151       7.480277  241.8569       14.96055  226.5733       14.96055  153.9877 4.857709  148.9425 5.022260  5.045288       6.987163 
1 1 1 30 5  11 f 84.88156 9.041011  77.12925       15.34830  77.12925       15.34830  ?              ?         84.88156 9.041011  ?        ?         ?              ?        
1 1 1 30 5  12 o 39.78315 14.40108  17.80403       14.76668  17.80403       14.76668  ?              ?         39.78315 14.40108  ?        ?         ?              ?        
1 1 1 30 5  13 o 41.41626 14.69860  20.25976       15.31599  20.25976       15.31599  ?              ?         41.41626 14.69860  ?        ?         ?              ?        
1 1 1 30 5  14 o 42.94564 14.95982  22.61855       15.80067  22.61855       15.80067  ?              ?         42.94564 14.95982  ?        ?         ?              ?        
1 1 1 30 5  15 o 76.31030 10.16237  64.39825       15.50986  64.39825       15.50986  ?              ?         76.31030 10.16237  ?        ?         ?              ?        
1 1 1 30 5  16 o 33.80496 14.35692  8.304239       16.93160  8.304239       16.93160  ?              ?         33.80496 14.35692  ?        ?         ?              ?        
1 1 1 30 5  17 o 42.74246 15.88032  23.78179       18.09484  23.78179       18.09484  ?              ?         42.74246 15.88032  ?        ?         ?              ?        
1 1 1 30 5  18 o 33.88754 14.55253  9.015107       17.73941  9.015107       17.73941  ?              ?         33.88754 14.55253  ?        ?         ?              ?        
1 1 1 30 6  0  o 37.23174 19.63432  23.29711       19.25808  23.29711       19.25808  23.29711       19.25808  37.23174 19.63432  37.23174 19.63432  0.000000       0.000000 
1 1 1 30 6  1  o 64.32793 10.57351  44.49392       13.60344  44.49392       13.60344  ?              ?         64.32793 10.57351  ?        ?         ?              ?        
1 1 1 30 6  2  o 143.0178 3.118528  207.3798       6.300881  196.5875       12.60176  218.1721       12.60176  139.2448 4.525040  146.7909 4.292421  -7.546097      6.237056 
1 1 1 30 6  3  o 84.29465 4.942637  73.52644       5.880823  78.61562       11.76165  68.43727       11.76165  87.31334 6.735310  81.27597 7.235624  6.037369       9.885274 
1 1 1 30 6  4  o 28.47050 12.23039  1.615611       12.53714  1.615611       12.53714  ?              ?         28.47050 12.23039  ?        ?         ?              ?        
1 1 1 30 6  5  o 84.65898 5.443612  75.65904       6.365506  93.60849       12.73101  57.70961       12.73101  95.26000 6.682245  74.05796 8.595304  21.20204       10.88722 
1 1 1 30 6  6  o 85.35101 5.209250  75.94987       6.252413  84.88419       12.50483  67.01553       12.50483  90.58488 6.902270  80.11713 7.804090  10.46775       10.41850 
1 1 1 30 6  7  o 29.93969 12.50638  4.426773       12.50483  4.426773       12.50483  ?              ?         29.93969 12.50638  ?        ?         ?              ?        
1 1 1 30 6  8  o 61.69429 11.45392  43.03987       13.60344  43.03987       13.60344  ?              ?         61.69429 11.45392  ?        ?         ?              ?        
1 1 1 30 6  9  f 40.15875 13.17562  18.54721       12.21402  18.54721       12.21402  ?              ?         40.15875 13.17562  ?        ?         ?              ?        
1 1 1 30 6  10 o 54.51601 12.14030  34.47713       12.89257  34.47713       12.89257  ?              ?         54.51601 12.14030  ?        ?         ?              ?        
1 1 1 30 6  11 o 61.18592 11.77426  42.94293       13.89425  42.94293       13.89425  ?              ?         61.18592 11.77426  ?        ?         ?              ?        
1 1 1 30 6  12 o 46.60413 14.56845  26.75451       15.05749  26.75451       15.05749  ?              ?         46.60413 14.56845  ?        ?         ?              ?        
1 1 1 30 6  13 o 65.60894 12.17774  50.27780       15.38061  50.27780       15.38061  ?              ?         65.60894 12.17774  ?        ?         ?              ?        
1 1 1 30 6  14 o 137.3947 4.554634  198.0577       8.740453  163.6937       17.48091  232.4218       17.48091  124.8891 6.998572  149.9003 5.830845  -25.01118      9.109268 
1 1 1 30 6  15 o 69.67651 12.63877  57.87118       16.96391  57.87118       16.96391  ?              ?         69.67651 12.63877  ?        ?         ?              ?        
1 1 1 30 6  16 o 91.28857 10.01698  93.28537       18.28871  93.28537       18.28871  ?              ?         91.28857 10.01698  ?        ?         ?              ?        
1 1 1 30 6  17 o 28.68812 13.50228  -9.952163      20.19513  -9.952163      20.19513  ?              ?         28.68812 13.50228  ?        ?         ?              ?        
1 1 1 30 7  0  o 135.3267 6.696639  187.3139       18.03021  187.3139       18.03021  187.3139       18.03021  135.3267 6.696639  135.3267 6.696639  0.000000       0.000000 
1 1 1 30 7  1  o 110.8909 4.224494  126.0500       6.624004  128.5057       13.24801  123.5942       13.24801  111.9981 5.914387  109.7836 6.033691  2.214546       8.448989 
1 1 1 30 7  2  o 53.71894 13.19153  33.50777       14.08813  33.50777       14.08813  ?              ?         53.71894 13.19153  ?        ?         ?              ?        
1 1 1 30 7  3  o 55.29103 10.54696  33.83089       11.24465  33.83089       11.24465  ?              ?         55.29103 10.54696  ?        ?         ?              ?        
1 1 1 30 7  4  o 63.50152 9.210033  42.78137       11.69702  42.78137       11.69702  ?              ?         63.50152 9.210033  ?        ?         ?              ?        
1 1 1 30 7  5  o 22.96421 10.68443  -8.433488      11.89089  -8.433488      11.89089  ?              ?         22.96421 10.68443  ?        ?         ?              ?        
1 1 1 30 7  6  o 51.50183 11.81947  30.34117       11.92321  30.34117       11.92321  ?              ?         51.50183 11.81947  ?        ?         ?              ?        
1 1 1 30 7  7  o 26.04754 11.83935  -4.782208      13.47419  -4.782208      13.47419  ?              ?         26.04754 11.83935  ?        ?         ?              ?        
1 1 1 30 7  8  o 86.32617 5.602885  79.19724       6.720941  95.32103       13.44188  63.07344       13.44188  95.66505 7.025492  76.98729 8.729935  18.67776       11.20577 
1 1 1 30 7  9  o 45.92286 14.05833  25.36509       14.12044  25.36509       14.12044  ?              ?         45.92286 14.05833  ?        ?         ?              ?        
1 1 1 30 7  10 o 50.76162 14.27135  31.43978       15.08980  31.43978       15.08980  ?              ?         50.76162 14.27135  ?        ?         ?              ?        
1 1 1 30 7  11 o 43.81694 14.69176  23.20017       15.18674  23.20017       15.18674  ?              ?         43.81694 14.69176  ?        ?         ?              ?        
1 1 1 30 7  12 o 69.37085 11.24882  54.02602       15.60680  54.02602       15.60680  ?              ?         69.37085 11.24882  ?        ?         ?              ?        
1 1 1 30 7  13 o 70.02279 10.59034  54.57533       14.83131  54.57533       14.83131  ?              ?         70.02279 10.59034  ?        ?         ?              ?        
1 1 1 30 7  14 o 50.60977 15.05505  32.79690       16.34998  32.79690       16.34998  ?              ?         50.60977 15.05505  ?        ?         ?              ?        
1 1 1 30 7  15 o 55.29095 15.56226  40.77802       17.93328  40.77802       17.93328  ?              ?         55.29095 15.56226  ?        ?         ?              ?        
1 1 1 30 7  16 o 36.37935 15.22347  12.37558       18.57952  12.37558       18.57952  ?              ?         36.37935 15.22347  ?        ?         ?              ?        
1 1 1 30 8  0  o 17.47704 12.50252  -19.96895      18.03021  -19.96895      18.03021  -19.96895      18.03021  17.47704 12.50252  17.47704 12.50252  0.000000       0.000000 
1 1 1 30 8  1  o 104.7021 4.800848  116.0493       6.817877  79.55267       13.63575  152.5460       13.63575  87.27325 7.812104  122.1309 5.582436  -34.85762      9.601696 
1 1 1 30 8  2  o 25.76581 11.56590  -3.263534      12.40789  -3.263534      12.40789  ?              ?         25.76581 11.56590  ?        ?         ?              ?        
1 1 1 30 8  3  o 73.97482 8.976242  58.03273       13.28032  58.03273       13.28032  ?              ?         73.97482 8.976242  ?        ?         ?              ?        
1 1 1 30 8  4  o 91.94939 5.506474  88.53547       7.157156  91.47588       14.31431  85.59505       14.31431  93.54832 7.650758  90.35046 7.921548  3.197868       11.01295 
1 1 1 30 8  5  o 69.74878 9.937049  52.50735       13.86194  52.50735       13.86194  ?              ?         69.74878 9.937049  ?        ?         ?              ?        
1 1 1 30 8  6  o 81.84489 8.172323  70.69912       13.37726  70.69912       13.37726  ?              ?         81.84489 8.172323  ?        ?         ?              ?        
1 1 1 30 8  7  o 23.66348 11.28252  -14.66974      14.66974  -14.66974      14.66974  ?              ?         23.66348 11.28252  ?        ?         ?              ?        
1 1 1 30 8  8  o 40.42229 13.48566  18.87033       12.79564  18.87033       12.79564  ?              ?         40.42229 13.48566  ?        ?         ?              ?        
1 1 1 30 8  9  o 73.73264 9.268667  58.45279       13.66807  58.45279       13.66807  ?              ?         73.73264 9.268667  ?        ?         ?              ?        
1 1 1 30 8  10 o 23.20588 11.15125  -17.28703      15.05749  -17.28703      15.05749  ?              ?         23.20588 11.15125  ?        ?         ?              ?        
1 1 1 30 8  11 o 25.09729 11.72512  -9.144357      14.50818  -9.144357      14.50818  ?              ?         25.09729 11.72512  ?        ?         ?              ?        
1 1 1 30 8  12 o 46.88363 14.41917  27.46538       14.83131  27.46538       14.83131  ?              ?         46.88363 14.41917  ?        ?         ?              ?        
1 1 1 30 8  13 o 87.71638 9.946031  84.69032       17.44860  84.69032       17.44860  ?              ?         87.71638 9.946031  ?        ?         ?              ?        
1 1 1 30 8  14 o 67.04482 13.09414  54.57533       16.93160  54.57533       16.93160  ?              ?         67.04482 13.09414  ?        ?         ?              ?        
1 1 1 30 8  15 o 39.90552 15.90008  18.70877       19.03189  18.70877       19.03189  ?              ?         39.90552 15.90008  ?        ?         ?              ?        
1 1 1 30 8  16 o 40.14219 15.57421  20.35670       17.90097  20.35670       17.90097  ?              ?         40.14219 15.57421  ?        ?         ?              ?        
1 1 1 30 9  0  o 106.5810 9.495556  120.2337       19.93664  120.2337       19.93664  120.2337       19.93664  106.5810 9.495556  106.5810 9.495556  0.000000       0.000000 
1 1 1 30 9  1  o 36.43794 13.27704  13.82963       12.56945  13.82963       12.56945  ?              ?         36.43794 13.27704  ?        ?         ?              ?        
1 1 1 30 9  2  o 56.79804 11.40976  36.57743       12.50483  36.57743       12.50483  ?              ?         56.79804 11.40976  ?        ?         ?              ?        
1 1 1 30 9  3  o 44.23226 12.85898  22.90936       12.05246  22.90936       12.05246  ?              ?         44.23226 12.85898  ?        ?         ?              ?        
1 1 1 30 9  4  o 100.5777 4.783860  105.0470       6.801721  108.3752       13.60344  101.7188       13.60344  102.2322 6.653207  98.92318 6.875761  3.309036       9.567719 
1 1 1 30 9  5  o 19.63640 9.670667  -25.94671      13.60344  -25.94671      13.60344  ?              ?         19.63640 9.670667  ?        ?         ?              ?        
1 1 1 30 9  6  o 52.19045 13.58390  32.63534       14.31431  32.63534       14.31431  ?              ?         52.19045 13.58390  ?        ?         ?              ?        
1 1 1 30 9  7  f 30.07324 12.88762  3.166597       13.86194  3.166597       13.86194  ?              ?         30.07324 12.88762  ?        ?         ?              ?        
1 1 1 30 9  8  o 71.05869 9.139987  54.21989       12.98951  54.21989       12.98951  ?              ?         71.05869 9.139987  ?        ?         ?              ?        
1 1 1 30 9  9  o 42.33997 14.31175  21.35837       14.41125  21.35837       14.41125  ?              ?         42.33997 14.31175  ?        ?         ?              ?        
1 1 1 30 9  10 o 87.09607 7.753797  80.26354       13.50651  80.26354       13.50651  ?              ?         87.09607 7.753797  ?        ?         ?              ?        
1 1 1 30 9  11 o 54.62809 14.27521  37.19136       15.76836  37.19136       15.76836  ?              ?         54.62809 14.27521  ?        ?         ?              ?        
1 1 1 30 9  12 o 40.76043 14.82773  19.64583       15.67142  19.64583       15.67142  ?              ?         40.76043 14.82773  ?        ?         ?              ?        
1 1 1 30 9  13 o 48.29308 14.81569  30.08267       15.67142  30.08267       15.67142  ?              ?         48.29308 14.81569  ?        ?         ?              ?        
1 1 1 30 9  14 o 60.24651 13.61959  45.39866       16.02686  45.39866       16.02686  ?              ?         60.24651 13.61959  ?        ?         ?              ?        
1 1 1 30 9  15 o 31.74401 13.89971  4.717583       16.80235  4.717583       16.80235  ?              ?         31.74401 13.89971  ?        ?         ?              ?        
1 1 1 30 9  16 o 38.92416 15.38121  18.64415       17.67478  18.64415       17.67478  ?              ?         38.92416 15.38121  ?        ?         ?              ?        
1 1 1 30 9  17 o 90.13333 9.840647  93.18842       17.73941  93.18842       17.73941  ?              ?         90.13333 9.840647  ?        ?         ?              ?        
1 1 1 30 10 0  o 60.56092 17.45870  48.27445       18.32102  48.27445       18.32102  48.27445       18.32102  60.56092 17.45870  60.56092 17.45870  0.000000       0.000000 
1 1 1 30 10 1  o 83.89365 4.780347  73.34872       5.638482  82.13764       11.27696  64.55981       11.27696  89.13177 6.326006  78.65552 7.168578  10.47626       9.560694 
1 1 1 30 10 2  o 48.55505 13.12796  27.98238       13.05413  27.98238       13.05413  ?              ?         48.55505 13.12796  ?        ?         ?              ?        
1 1 1 30 10 3  o 114.1255 4.044262  133.8857       6.527067  132.4801       13.05413  135.2912       13.05413  113.5097 5.750228  114.7413 5.688506  -1.231606      8.088524 
1 1 1 30 10 4  o 49.88486 14.22932  30.24423       14.89593  30.24423       14.89593  ?              ?         49.88486 14.22932  ?        ?         ?              ?        
1 1 1 30 10 5  o 60.05105 11.80089  41.35963       13.66807  41.35963       13.66807  ?              ?         60.05105 11.80089  ?        ?         ?              ?        
1 1 1 30 10 6  o 25.51218 11.80798  -7.851868      14.28200  -7.851868      14.28200  ?              ?         25.51218 11.80798  ?        ?         ?              ?        
1 1 1 30 10 7  o 48.02597 14.85077  28.53168       15.70374  28.53168       15.70374  ?              ?         48.02597 14.85077  ?        ?         ?              ?        
1 1 1 30 10 8  o 83.45868 9.117718  75.09358       15.21905  75.09358       15.21905  ?              ?         83.45868 9.117718  ?        ?         ?              ?        
1 1 1 30 10 9  o 59.76958 13.01260  42.74906       15.12212  42.74906       15.12212  ?              ?         59.76958 13.01260  ?        ?         ?              ?        
1 1 1 30 10 10 o 58.09428 13.08013  40.64877       14.83131  40.64877       14.83131  ?              ?         58.09428 13.08013  ?        ?         ?              ?        
1 1 1 30 10 11 o 38.81961 14.83656  16.70542       16.09148  16.70542       16.09148  ?              ?         38.81961 14.83656  ?        ?         ?              ?        
1 1 1 30 10 12 o 27.48682 12.43229  -2.391104      14.60512  -2.391104      14.60512  ?              ?         27.48682 12.43229  ?        ?         ?              ?        
1 1 1 30 10 13 o 35.56238 14.65748  11.92321       16.83466  11.92321       16.83466  ?              ?         35.56238 14.65748  ?        ?         ?              ?        
1 1 1 30 10 14 o 34.20219 14.50047  9.370542       17.22241  9.370542       17.22241  ?              ?         34.20219 14.50047  ?        ?         ?              ?        
1 1 1 30 10 15 o 59.31249 15.03622  47.27277       17.86865  47.27277       17.86865  ?              ?         59.31249 15.03622  ?        ?         ?              ?        
1 1 1 30 10 16 o 37.92286 15.18301  17.70709       17.44860  17.70709       17.44860  ?              ?         37.92286 15.18301  ?        ?         ?              ?        
1 1 1 30 11 0  o 54.36027 19.68101  43.39531       19.58120  43.39531       19.58120  43.39531       19.58120  54.36027 19.68101  54.36027 19.68101  0.000000       0.000000 
1 1 1 30 11 1  o 83.04094 8.521550  73.31641       14.15275  73.31641       14.15275  ?              ?         83.04094 8.521550  ?        ?         ?              ?        
1 1 1 30 11 2  o 57.55854 12.69151  38.87159       14.21737  38.87159       14.21737  ?              ?         57.55854 12.69151  ?        ?         ?              ?        
1 1 1 30 11 3  o 32.56540 13.30961  7.722619       13.76500  7.722619       13.76500  ?              ?         32.56540 13.30961  ?        ?         ?              ?        
1 1 1 30 11 4  o 26.85627 12.13133  -3.392782      13.86194  -3.392782      13.86194  ?              ?         26.85627 12.13133  ?        ?         ?              ?        
1 1 1 30 11 5  o 33.78470 13.69410  9.208981       14.44356  9.208981       14.44356  ?              ?         33.78470 13.69410  ?        ?         ?              ?        
1 1 1 30 11 6  o 46.18490 14.83239  26.39908       15.50986  26.39908       15.50986  ?              ?         46.18490 14.83239  ?        ?         ?              ?        
1 1 1 30 11 7  o 24.20773 11.42323  -12.14939      14.63743  -12.14939      14.63743  ?              ?         24.20773 11.42323  ?        ?         ?              ?        
1 1 1 30 11 8  o 25.49390 11.96824  -10.88922      15.63911  -10.88922      15.63911  ?              ?         25.49390 11.96824  ?        ?         ?              ?        
1 1 1 30 11 9  o 77.50795 10.02618  66.17542       15.54217  66.17542       15.54217  ?              ?         77.50795 10.02618  ?        ?         ?              ?        
1 1 1 30 11 10 o 33.95190 14.07159  8.982796       15.63911  8.982796       15.63911  ?              ?         33.95190 14.07159  ?        ?         ?              ?        
1 1 1 30 11 11 o 39.58736 14.97459  18.54721       16.25304  18.54721       16.25304  ?              ?         39.58736 14.97459  ?        ?         ?              ?        
1 1 1 30 11 12 o 26.89580 12.48102  -6.720941      16.09148  -6.720941      16.09148  ?              ?         26.89580 12.48102  ?        ?         ?              ?        
1 1 1 30 11 13 o 39.00089 15.48648  17.90097       17.99790  17.90097       17.99790  ?              ?         39.00089 15.48648  ?        ?         ?              ?        
1 1 1 30 11 14 o 37.18484 15.06819  15.67142       17.48091  15.67142       17.48091  ?              ?         37.18484 15.06819  ?        ?         ?              ?        
1 1 1 30 11 15 o 54.12527 16.00322  41.77969       18.51490  41.77969       18.51490  ?              ?         54.12527 16.00322  ?        ?         ?              ?        
1 1 1 30 11 16 o 25.15907 11.99226  -10.24297      16.54385  -10.24297      16.54385  ?              ?         25.15907 11.99226  ?        ?         ?              ?        
1 1 1 30 12 0  o 22.70012 15.06575  0.2584977      17.31935  0.2584977      17.31935  0.2584977      17.31935  22.70012 15.06575  22.70012 15.06575  0.000000       0.000000 
1 1 1 30 12 1  o 21.47432 10.52377  -25.23584      15.31599  -25.23584      15.31599  ?              ?         21.47432 10.52377  ?        ?         ?              ?        
1 1 1 30 12 2  o 45.26325 13.98295  24.94503       13.92656  24.94503       13.92656  ?              ?         45.26325 13.98295  ?        ?         ?              ?        
1 1 1 30 12 3  o 45.43086 13.43916  24.94503       13.05413  24.94503       13.05413  ?              ?         45.43086 13.43916  ?        ?         ?              ?        
1 1 1 30 12 4  o 66.73373 10.67652  49.43769       14.24969  49.43769       14.24969  ?              ?         66.73373 10.67652  ?        ?         ?              ?        
1 1 1 30 12 5  o 54.78864 13.20001  36.28662       14.31431  36.28662       14.31431  ?              ?         54.78864 13.20001  ?        ?         ?              ?        
1 1 1 30 12 6  o 50.47512 12.96144  30.79354       13.15107  30.79354       13.15107  ?              ?         50.47512 12.96144  ?        ?         ?              ?        
1 1 1 30 12 7  o 78.88544 9.461977  67.85564       14.92824  67.85564       14.92824  ?              ?         78.88544 9.461977  ?        ?         ?              ?        
1 1 1 30 12 8  o 71.95883 11.58517  58.87285       16.67310  58.87285       16.67310  ?              ?         71.95883 11.58517  ?        ?         ?              ?        
1 1 1 30 12 9  o 47.05864 14.52127  28.17625       15.02518  28.17625       15.02518  ?              ?         47.05864 14.52127  ?        ?         ?              ?        
1 1 1 30 12 10 o 28.88489 13.11945  -2.197231      16.47923  -2.197231      16.47923  ?              ?         28.88489 13.11945  ?        ?         ?              ?        
1 1 1 30 12 11 o 51.71240 15.48289  35.86656       17.25472  35.86656       17.25472  ?              ?         51.71240 15.48289  ?        ?         ?              ?        
1 1 1 30 12 12 o 73.15598 11.66060  62.78263       17.06085  62.78263       17.06085  ?              ?         73.15598 11.66060  ?        ?         ?              ?        
1 1 1 30 12 13 o 57.37425 15.23010  44.68779       17.77172  44.68779       17.77172  ?              ?         57.37425 15.23010  ?        ?         ?              ?        
1 1 1 30 12 14 o 36.74621 15.18474  15.18674       18.12715  15.18674       18.12715  ?              ?         36.74621 15.18474  ?        ?         ?              ?        
1 1 1 30 13 0  o 27.70237 17.97347  6.591691       22.97398  6.591691       22.97398  6.591691       22.97398  27.70237 17.97347  27.70237 17.97347  0.000000       0.000000 
1 1 1 30 13 1  o 51.44962 14.03006  32.82921       14.83131  32.82921       14.83131  ?              ?         51.44962 14.03006  ?        ?         ?              ?        
1 1 1 30 13 2  o 23.48928 11.03615  -10.30760      13.37726  -10.30760      13.37726  ?              ?         23.48928 11.03615  ?        ?         ?              ?        
1 1 1 30 13 3  o 91.75356 8.011710  89.63408       14.70206  89.63408       14.70206  ?              ?         91.75356 8.011710  ?        ?         ?              ?        
1 1 1 30 13 4  o 48.40162 13.84828  28.98405       14.08813  28.98405       14.08813  ?              ?         48.40162 13.84828  ?        ?         ?              ?        
1 1 1 30 13 5  f 38.32645 14.62207  16.12379       15.60680  16.12379       15.60680  ?              ?         38.32645 14.62207  ?        ?         ?              ?        
1 1 1 30 13 6  o 41.41653 14.85113  20.67982       15.67142  20.67982       15.67142  ?              ?         41.41653 14.85113  ?        ?         ?              ?        
1 1 1 30 13 7  o 98.02406 7.746435  102.3651       15.18674  102.3651       15.18674  ?              ?         98.02406 7.746435  ?        ?         ?              ?        
1 1 1 30 13 8  o 34.93257 14.49892  10.72766       16.64079  10.72766       16.64079  ?              ?         34.93257 14.49892  ?        ?         ?              ?        
1 1 1 30 13 9  o 42.64760 15.64603  23.45867       17.48091  23.45867       17.48091  ?              ?         42.64760 15.64603  ?        ?         ?              ?        
1 1 1 30 13 10 f 38.72808 15.01798  17.73941       16.64079  17.73941       16.64079  ?              ?         38.72808 15.01798  ?        ?         ?              ?        
1 1 1 30 13 11 o 42.32816 15.11602  23.81410       16.22073  23.81410       16.22073  ?              ?         42.32816 15.11602  ?        ?         ?              ?        
1 1 1 30 13 12 o 34.85159 14.70615  11.14771       17.57784  11.14771       17.57784  ?              ?         34.85159 14.70615  ?        ?         ?              ?        
1 1 1 30 14 0  o 20.95033 14.57749  -11.11540      20.77675  -11.11540      20.77675  -11.11540      20.77675  20.95033 14.57749  20.95033 14.57749  0.000000       0.000000 
1 1 1 30 14 1  o 50.92712 13.35127  31.79522       13.76500  31.79522       13.76500  ?              ?         50.92712 13.35127  ?        ?         ?              ?        
1 1 1 30 14 2  f 47.77104 14.79308  29.04868       15.57449  29.04868       15.57449  ?              ?         47.77104 14.79308  ?        ?         ?              ?        
1 1 1 30 14 3  o 62.16505 13.98360  47.88670       16.96391  47.88670       16.96391  ?              ?         62.16505 13.98360  ?        ?         ?              ?        
1 1 1 30 14 4  o 36.84745 14.23753  14.73437       14.92824  14.73437       14.92824  ?              ?         36.84745 14.23753  ?        ?         ?              ?        
1 1 1 30 14 5  o 31.29677 13.70087  3.651280       16.31767  3.651280       16.31767  ?              ?         31.29677 13.70087  ?        ?         ?              ?        
1 1 1 30 14 6  o 35.14029 14.05422  12.47251       14.92824  12.47251       14.92824  ?              ?         35.14029 14.05422  ?        ?         ?              ?        
1 1 1 30 14 7  o 33.53185 13.93789  9.402855       15.41293  9.402855       15.41293  ?              ?         33.53185 13.93789  ?        ?         ?              ?        
1 1 1 30 14 8  o 47.33852 15.49801  30.17961       16.89929  30.17961       16.89929  ?              ?         47.33852 15.49801  ?        ?         ?              ?        
1 1 1 30 14 9  o 46.89362 15.46835  30.14730       16.83466  30.14730       16.83466  ?              ?         46.89362 15.46835  ?        ?         ?              ?        
1 1 1 30 14 10 o 31.52104 13.84358  4.846832       16.77004  4.846832       16.77004  ?              ?         31.52104 13.84358  ?        ?         ?              ?        
1 1 1 30 14 11 o 43.06298 16.17363  25.81746       18.87033  25.81746       18.87033  ?              ?         43.06298 16.17363  ?        ?         ?              ?        
1 1 1 30 14 12 o 30.57486 13.58653  4.556022       16.73773  4.556022       16.73773  ?              ?         30.57486 13.58653  ?        ?         ?              ?        
1 1 1 30 14 13 o 39.49598 14.39083  21.35837       14.76668  21.35837       14.76668  ?              ?         39.49598 14.39083  ?        ?         ?              ?        
1 1 1 30 15 0  o 26.96570 16.92949  9.532103       18.54721  9.532103       18.54721  9.532103       18.54721  26.96570 16.92949  26.96570 16.92949  0.000000       0.000000 
1 1 1 30 15 1  o 65.39693 13.03668  52.31347       16.44692  52.31347       16.44692  ?              ?         65.39693 13.03668  ?        ?         ?              ?        
1 1 1 30 15 2  o 60.42951 13.63739  45.68947       16.09148  45.68947       16.09148  ?              ?         60.42951 13.63739  ?        ?         ?              ?        
1 1 1 30 15 3  o 37.25960 14.75136  15.25136       16.28536  15.25136       16.28536  ?              ?         37.25960 14.75136  ?        ?         ?              ?        
1 1 1 30 15 4  o 32.13063 13.28679  8.368864       13.89425  8.368864       13.89425  ?              ?         32.13063 13.28679  ?        ?         ?              ?        
1 1 1 30 15 5  o 33.89655 14.03701  10.11372       15.54217  10.11372       15.54217  ?              ?         33.89655 14.03701  ?        ?         ?              ?        
1 1 1 30 15 6  o 21.05532 10.29743  -21.48762      14.47587  -21.48762      14.47587  ?              ?         21.05532 10.29743  ?        ?         ?              ?        
1 1 1 30 15 7  o 44.40426 14.86269  26.49602       15.54217  26.49602       15.54217  ?              ?         44.40426 14.86269  ?        ?         ?              ?        
1 1 1 30 15 8  o 25.43884 12.16801  -13.95888      17.41628  -13.95888      17.41628  ?              ?         25.43884 12.16801  ?        ?         ?              ?        
1 1 1 30 15 9  o 30.07904 13.65181  0.1292489      17.77172  0.1292489      17.77172  ?              ?         30.07904 13.65181  ?        ?         ?              ?        
1 1 1 30 15 10 o 33.12234 14.22040  9.661352       16.93160  9.661352       16.93160  ?              ?         33.12234 14.22040  ?        ?         ?              ?        
1 1 1 30 16 1  o 77.44614 11.59877  70.50525       17.96559  70.50525       17.96559  ?              ?         77.44614 11.59877  ?        ?         ?              ?        
1 1 1 30 16 2  f 36.70291 14.48967  15.41293       15.67142  15.41293       15.67142  ?              ?         36.70291 14.48967  ?        ?         ?              ?        
1 1 1 30 16 3  o 40.83548 15.08657  21.74612       16.28536  21.74612       16.28536  ?              ?         40.83548 15.08657  ?        ?         ?              ?        
1 1 1 30 16 4  o 40.21765 15.13615  20.87369       16.54385  20.87369       16.54385  ?              ?         40.21765 15.13615  ?        ?         ?              ?        
1 1 1 30 16 5  o 33.69230 14.40654  9.047421       17.25472  9.047421       17.25472  ?              ?         33.69230 14.40654  ?        ?         ?              ?        
1 1 1 30 16 6  o 43.02005 15.68542  25.30046       17.54553  25.30046       17.54553  ?              ?         43.02005 15.68542  ?        ?         ?              ?        
1 1 1 30 16 7  o 67.96231 13.38502  58.93748       17.54553  58.93748       17.54553  ?              ?         67.96231 13.38502  ?        ?         ?              ?        
1 1 1 30 17 1  o 29.93459 13.43529  1.680235       16.73773  1.680235       16.73773  ?              ?         29.93459 13.43529  ?        ?         ?              ?        
1 1 1 30 17 2  o 63.28999 14.45350  53.18591       17.90097  53.18591       17.90097  ?              ?         63.28999 14.45350  ?        ?         ?              ?        
1 1 1 30 17 3  o 23.02081 11.26470  -22.84473      17.38397  -22.84473      17.38397  ?              ?         23.02081 11.26470  ?        ?         ?              ?        
1 1 1 30 17 4  o 52.92841 15.30915  40.03483       17.12547  40.03483       17.12547  ?              ?         52.92841 15.30915  ?        ?         ?              ?        
1 1 1 30 17 7  o 38.60492 14.90351  20.13051       16.34998  20.13051       16.34998  ?              ?         38.60492 14.90351  ?        ?         ?              ?        
1 1 1 30 18 1  o 36.52836 14.66704  16.73773       16.34998  16.73773       16.34998  ?              ?         36.52836 14.66704  ?        ?         ?              ?        
1 1 1 30 18 2  o 41.96589 14.81549  24.81578       15.54217  24.81578       15.54217  ?              ?         41.96589 14.81549  ?        ?         ?              ?        
1 1 1 31 0  1  o 112.4010 9.308372  132.8678       20.64750  132.8678       20.64750  132.8678       20.64750  112.4010 9.308372  112.4010 9.308372  0.000000       0.000000 
1 1 1 31 0  2  o 76.64708 10.89974  63.20269       16.22073  63.20269       16.22073  63.20269       16.22073  76.64708 10.89974  76.64708 10.89974  0.000000       0.000000 
1 1 1 31 0  3  o 96.40327 8.226279  97.29208       15.63911  97.29208       15.63911  97.29208       15.63911  96.40327 8.226279  96.40327 8.226279  0.000000       0.000000 
1 1 1 31 0  4  o 38.12284 19.17958  24.62191       17.83634  24.62191       17.83634  24.62191       17.83634  38.12284 19.17958  38.12284 19.17958  0.000000       0.000000 
1 1 1 31 0  5  o 79.89428 14.28114  73.54260       20.77675  73.54260       20.77675  73.54260       20.77675  79.89428 14.28114  79.89428 14.28114  0.000000       0.000000 
1 1 1 31 0  6  o 27.02313 16.94558  8.174990       18.51490  8.174990       18.51490  8.174990       18.51490  27.02313 16.94558  27.02313 16.94558  0.000000       0.000000 
1 1 1 31 0  7  o 71.81642 17.01152  64.23669       21.19681  64.23669       21.19681  64.23669       21.19681  71.81642 17.01152  71.81642 17.01152  0.000000       0.000000 
1 1 1 31 0  8  o 23.59529 15.49726  1.680235       17.70709  1.680235       17.70709  1.680235       17.70709  23.59529 15.49726  23.59529 15.49726  0.000000       0.000000 
1 1 1 31 0  9  f 71.48468 16.65430  63.39656       20.67982  63.39656       20.67982  63.39656       20.67982  71.48468 16.65430  71.48468 16.65430  0.000000       0.000000 
1 1 1 31 0  10 o 18.94509 13.48812  -19.03189      20.29207  -19.03189      20.29207  -19.03189      20.29207  18.94509 13.48812  18.94509 13.48812  0.000000       0.000000 
1 1 1 31 0  11 o 25.39508 16.90518  1.130928       22.10155  1.130928       22.10155  1.130928       22.10155  25.39508 16.90518  25.39508 16.90518  0.000000       0.000000 
1 1 1 31 0  12 o 99.40731 12.97997  111.7356       25.10659  111.7356       25.10659  111.7356       25.10659  99.40731 12.97997  99.40731 12.97997  0.000000       0.000000 
1 1 1 31 0  13 o 38.12612 21.04036  27.10995       22.97398  27.10995       22.97398  27.10995       22.97398  38.12612 21.04036  38.12612 21.04036  0.000000       0.000000 
1 1 1 31 1  0  o 44.90863 20.66887  33.24927       20.22745  33.24927       20.22745  33.24927       20.22745  44.90863 20.66887  44.90863 20.66887  0.000000       0.000000 
1 1 1 31 1  1  o 108.8411 4.447484  122.0755       6.834033  114.0621       13.66807  130.0890       13.66807  105.1599 6.498707  112.5224 6.073487  -7.362503      8.894967 
1 1 1 31 1  2  o 62.58370 10.40353  42.36131       13.02182  42.36131       13.02182  ?              ?         62.58370 10.40353  ?        ?         ?              ?        
1 1 1 31 1  3  o 75.38449 9.065570  60.42384       13.66807  60.42384       13.66807  ?              ?         75.38449 9.065570  ?        ?         ?              ?        
1 1 1 31 1  4  o 68.34743 10.06988  50.47168       13.76500  50.47168       13.76500  ?              ?         68.34743 10.06988  ?        ?         ?              ?        
1 1 1 31 1  5  o 42.64514 14.45544  21.19681       14.70206  21.19681       14.70206  ?              ?         42.64514 14.45544  ?        ?         ?              ?        
1 1 1 31 1  6  o 45.46354 13.71587  24.62191       13.50651  24.62191       13.50651  ?              ?         45.46354 13.71587  ?        ?         ?              ?        
1 1 1 31 1  7  o 46.47888 13.81121  25.88208       13.76500  25.88208       13.76500  ?              ?         46.47888 13.81121  ?        ?         ?              ?        
1 1 1 31 1  8  o 81.68039 8.109662  70.50525       13.24801  70.50525       13.24801  ?              ?         81.68039 8.109662  ?        ?         ?              ?        
1 1 1 31 1  9  o 65.65733 12.41117  49.98699       15.70374  49.98699       15.70374  ?              ?         65.65733 12.41117  ?        ?         ?              ?        
1 1 1 31 1  10 o 45.01649 15.18368  24.88040       16.22073  24.88040       16.22073  ?              ?         45.01649 15.18368  ?        ?         ?              ?        
1 1 1 31 1  11 o 35.56152 14.36916  11.30927       15.83298  11.30927       15.83298  ?              ?         35.56152 14.36916  ?        ?         ?              ?        
1 1 1 31 1  12 o 34.96292 14.43289  9.984474       16.34998  9.984474       16.34998  ?              ?         34.96292 14.43289  ?        ?         ?              ?        
1 1 1 31 1  13 o 38.50599 14.94221  16.12379       16.47923  16.12379       16.47923  ?              ?         38.50599 14.94221  ?        ?         ?              ?        
1 1 1 31 1  14 o 111.9087 7.247305  132.8355       16.22073  132.8355       16.22073  ?              ?         111.9087 7.247305  ?        ?         ?              ?        
1 1 1 31 1  15 o 39.80618 15.46898  19.03189       17.67478  19.03189       17.67478  ?              ?         39.80618 15.46898  ?        ?         ?              ?        
1 1 1 31 2  0  o 106.4995 9.424194  119.7491       19.77507  119.7491       19.77507  119.7491       19.77507  106.4995 9.424194  106.4995 9.424194  0.000000       0.000000 
1 1 1 31 2  1  o 40.29594 12.83559  18.45027       11.63240  18.45027       11.63240  ?              ?         40.29594 12.83559  ?        ?         ?              ?        
1 1 1 31 2  2  o 103.6309 4.706777  111.1863       6.882501  102.8498       13.76500  119.5229       13.76500  99.60868 6.909540  107.6532 6.393219  -8.044472      9.413553 
1 1 1 31 2  3  o 68.73272 10.31900  51.18254       14.18506  51.18254       14.18506  ?              ?         68.73272 10.31900  ?        ?         ?              ?        
1 1 1 31 2  4  o 44.57203 13.92836  23.49098       13.76500  23.49098       13.76500  ?              ?         44.57203 13.92836  ?        ?         ?              ?        
1 1 1 31 2  5  o 39.33430 13.99574  17.15779       13.89425  17.15779       13.89425  ?              ?         39.33430 13.99574  ?        ?         ?              ?        
1 1 1 31 2  6  o 62.44916 9.960264  42.26438       12.44020  42.26438       12.44020  ?              ?         62.44916 9.960264  ?        ?         ?              ?        
1 1 1 31 2  7  o 49.15263 13.40529  28.85481       13.53882  28.85481       13.53882  ?              ?         49.15263 13.40529  ?        ?         ?              ?        
1 1 1 31 2  8  o 34.31624 13.54773  10.46916       13.70038  10.46916       13.70038  ?              ?         34.31624 13.54773  ?        ?         ?              ?        
1 1 1 31 2  9  o 108.3752 5.152035  126.5023       7.496434  82.91314       14.99287  170.0915       14.99287  88.26488 8.493111  128.4855 5.834459  -40.22063      10.30407 
1 1 1 31 2  10 o 27.71714 12.16325  0.4523710      12.92488  0.4523710      12.92488  ?              ?         27.71714 12.16325  ?        ?         ?              ?        
1 1 1 31 2  11 o 37.08279 14.32943  14.31431       15.12212  14.31431       15.12212  ?              ?         37.08279 14.32943  ?        ?         ?              ?        
1 1 1 31 2  12 f 73.79984 10.88022  60.97314       16.05917  60.97314       16.05917  ?              ?         73.79984 10.88022  ?        ?         ?              ?        
1 1 1 31 2  13 f 120.5777 7.423001  153.7415       17.90097  153.7415       17.90097  ?              ?         120.5777 7.423001  ?        ?         ?              ?        
1 1 1 31 2  14 o 35.07820 14.76412  10.21066       17.64247  10.21066       17.64247  ?              ?         35.07820 14.76412  ?        ?         ?              ?        
1 1 1 31 2  15 f 32.61301 14.24900  5.299203       17.57784  5.299203       17.57784  ?              ?         32.61301 14.24900  ?        ?         ?              ?        
1 1 1 31 2  16 o 41.48773 15.88780  22.84473       18.48259  22.84473       18.48259  ?              ?         41.48773 15.88780  ?        ?         ?              ?        
1 1 1 31 3  0  o 50.41355 18.89174  37.28830       17.70709  37.28830       17.70709  37.28830       17.70709  50.41355 18.89174  50.41355 18.89174  0.000000       0.000000 
1 1 1 31 3  1  o 64.37067 11.86496  46.98196       14.70206  46.98196       14.70206  ?              ?         64.37067 11.86496  ?        ?         ?              ?        
1 1 1 31 3  2  o 38.99469 13.62665  16.80235       13.11876  16.80235       13.11876  ?              ?         38.99469 13.62665  ?        ?         ?              ?        
1 1 1 31 3  3  o 49.05991 13.37027  28.49937       13.47419  28.49937       13.47419  ?              ?         49.05991 13.37027  ?        ?         ?              ?        
1 1 1 31 3  4  o 20.82188 9.932676  -12.40789      11.40621  -12.40789      11.40621  ?              ?         20.82188 9.932676  ?        ?         ?              ?        
1 1 1 31 3  5  o 46.95017 13.14498  26.10827       12.82795  26.10827       12.82795  ?              ?         46.95017 13.14498  ?        ?         ?              ?        
1 1 1 31 3  6  o 111.8122 4.471762  129.5558       7.044063  142.1738       14.08813  116.9379       14.08813  117.4547 5.997262  106.1697 6.634718  11.28493       8.943524 
1 1 1 31 3  7  o 73.93733 9.745583  59.13135       14.41125  59.13135       14.41125  ?              ?         73.93733 9.745583  ?        ?         ?              ?        
1 1 1 31 3  8  o 75.53361 9.325733  61.39321       14.08813  61.39321       14.08813  ?              ?         75.53361 9.325733  ?        ?         ?              ?        
1 1 1 31 3  9  o 46.45764 14.27486  26.33446       14.54050  26.33446       14.54050  ?              ?         46.45764 14.27486  ?        ?         ?              ?        
1 1 1 31 3  10 o 24.35588 11.41580  -9.952163      14.02350  -9.952163      14.02350  ?              ?         24.35588 11.41580  ?        ?         ?              ?        
1 1 1 31 3  11 o 65.34029 12.04875  49.79313       15.15443  49.79313       15.15443  ?              ?         65.34029 12.04875  ?        ?         ?              ?        
1 1 1 31 3  12 o 34.46292 14.48997  8.465800       16.96391  8.465800       16.96391  ?              ?         34.46292 14.48997  ?        ?         ?              ?        
1 1 1 31 3  13 o 30.86736 13.51805  2.811163       15.89761  2.811163       15.89761  ?              ?         30.86736 13.51805  ?        ?         ?              ?        
1 1 1 31 3  14 o 33.66581 14.29272  8.336551       16.77004  8.336551       16.77004  ?              ?         33.66581 14.29272  ?        ?         ?              ?        
1 1 1 31 3  15 o 34.75168 14.25066  11.47084       15.83298  11.47084       15.83298  ?              ?         34.75168 14.25066  ?        ?         ?              ?        
1 1 1 31 3  16 f 41.01934 15.45396  22.10155       17.25472  22.10155       17.25472  ?              ?         41.01934 15.45396  ?        ?         ?              ?        
1 1 1 31 4  0  o 74.08781 10.73120  59.32522       15.34830  59.32522       15.34830  59.32522       15.34830  74.08781 10.73120  74.08781 10.73120  0.000000       0.000000 
1 1 1 31 4  1  f 97.73895 4.790941  99.19850       6.607848  106.4687       13.21570  91.92825       13.21570  101.4582 6.512878  94.01974 7.028150  7.438438       9.581882 
1 1 1 31 4  2  o 24.25611 11.45937  -13.34494      14.79899  -13.34494      14.79899  ?              ?         24.25611 11.45937  ?        ?         ?              ?        
1 1 1 31 4  3  o 90.61791 8.147772  86.62905       14.76668  86.62905       14.76668  ?              ?         90.61791 8.147772  ?        ?         ?              ?        
1 1 1 31 4  4  o 33.85418 13.38015  9.919850       13.37726  9.919850       13.37726  ?              ?         33.85418 13.38015  ?        ?         ?              ?        
1 1 1 31 4  5  o 40.21305 14.27361  18.25640       14.44356  18.25640       14.44356  ?              ?         40.21305 14.27361  ?        ?         ?              ?        
1 1 1 31 4  6  o 57.75700 12.98753  39.29165       14.63743  39.29165       14.63743  ?              ?         57.75700 12.98753  ?        ?         ?              ?        
1 1 1 31 4  7  o 37.55669 14.03911  14.83131       14.18506  14.83131       14.18506  ?              ?         37.55669 14.03911  ?        ?         ?              ?        
1 1 1 31 4  8  o 43.91040 14.19309  23.13554       14.18506  23.13554       14.18506  ?              ?         43.91040 14.19309  ?        ?         ?              ?        
1 1 1 31 4  9  o 42.01389 14.94121  20.84138       15.83298  20.84138       15.83298  ?              ?         42.01389 14.94121  ?        ?         ?              ?        
1 1 1 31 4  10 o 56.70575 13.67257  39.19472       15.34830  39.19472       15.34830  ?              ?         56.70575 13.67257  ?        ?         ?              ?        
1 1 1 31 4  11 o 41.59478 14.29180  20.87369       14.37893  20.87369       14.37893  ?              ?         41.59478 14.29180  ?        ?         ?              ?        
1 1 1 31 4  12 o 41.14334 15.04661  20.13051       16.15611  20.13051       16.15611  ?              ?         41.14334 15.04661  ?        ?         ?              ?        
1 1 1 31 4  13 o 69.92739 12.53790  58.42048       16.89929  58.42048       16.89929  ?              ?         69.92739 12.53790  ?        ?         ?              ?        
1 1 1 31 4  14 o 41.05276 15.53976  21.00294       17.51322  21.00294       17.51322  ?              ?         41.05276 15.53976  ?        ?         ?              ?        
1 1 1 31 4  15 o 40.39115 15.47635  20.61519       17.54553  20.61519       17.54553  ?              ?         40.39115 15.47635  ?        ?         ?              ?        
1 1 1 31 4  16 o 115.9003 8.433493  147.1498       19.54889  147.1498       19.54889  ?              ?         115.9003 8.433493  ?        ?         ?              ?        
1 1 1 31 5  0  o 94.80199 10.15837  96.64584       18.87033  96.64584       18.87033  96.64584       18.87033  94.80199 10.15837  94.80199 10.15837  0.000000       0.000000 
1 1 1 31 5  1  o 111.9966 4.693632  130.7191       7.367185  150.1872       14.73437  111.2509       14.73437  120.6880 6.104324  103.3052 7.131475  17.38277       9.387263 
1 1 1 31 5  2  o 36.80991 13.91385  13.73269       14.02350  13.73269       14.02350  ?              ?         36.80991 13.91385  ?        ?         ?              ?        
1 1 1 31 5  3  o 21.33888 10.31737  -18.22409      13.44188  -18.22409      13.44188  ?              ?         21.33888 10.31737  ?        ?         ?              ?        
1 1 1 31 5  4  o 67.35606 10.26606  49.43769       13.82963  49.43769       13.82963  ?              ?         67.35606 10.26606  ?        ?         ?              ?        
1 1 1 31 5  5  o 35.65653 13.47521  12.73101       13.15107  12.73101       13.15107  ?              ?         35.65653 13.47521  ?        ?         ?              ?        
1 1 1 31 5  6  o 62.02425 11.19333  43.55687       13.37726  43.55687       13.37726  ?              ?         62.02425 11.19333  ?        ?         ?              ?        
1 1 1 31 5  7  o 42.34215 13.64554  21.19681       13.11876  21.19681       13.11876  ?              ?         42.34215 13.64554  ?        ?         ?              ?        
1 1 1 31 5  8  o 42.76692 14.32777  21.87537       14.44356  21.87537       14.44356  ?              ?         42.76692 14.32777  ?        ?         ?              ?        
1 1 1 31 5  9  o 40.99120 14.71129  19.67814       15.38061  19.67814       15.38061  ?              ?         40.99120 14.71129  ?        ?         ?              ?        
1 1 1 31 5  10 o 45.94142 14.98579  26.49602       15.80067  26.49602       15.80067  ?              ?         45.94142 14.98579  ?        ?         ?              ?        
1 1 1 31 5  11 o 70.22514 10.67486  54.99538       14.99287  54.99538       14.99287  ?              ?         70.22514 10.67486  ?        ?         ?              ?        
1 1 1 31 5  12 o 75.11125 11.24951  63.94587       16.89929  63.94587       16.89929  ?              ?         75.11125 11.24951  ?        ?         ?              ?        
1 1 1 31 5  13 o 53.60107 15.91810  38.87159       18.28871  38.87159       18.28871  ?              ?         53.60107 15.91810  ?        ?         ?              ?        
1 1 1 31 5  14 o 33.35580 14.17227  8.110365       16.51154  8.110365       16.51154  ?              ?         33.35580 14.17227  ?        ?         ?              ?        
1 1 1 31 5  15 o 39.56392 15.50563  19.61351       17.83634  19.61351       17.83634  ?              ?         39.56392 15.50563  ?        ?         ?              ?        
1 1 1 31 6  0  o 13.23856 9.797681  -40.87495      16.83466  -40.87495      16.83466  -40.87495      16.83466  13.23856 9.797681  13.23856 9.797681  0.000000       0.000000 
1 1 1 31 6  1  o 32.44683 13.08296  8.110365       13.08645  8.110365       13.08645  ?              ?         32.44683 13.08296  ?        ?         ?              ?        
1 1 1 31 6  2  o 47.72840 13.95348  27.43307       14.15275  27.43307       14.15275  ?              ?         47.72840 13.95348  ?        ?         ?              ?        
1 1 1 31 6  3  o 96.13727 5.169732  96.66199       7.027907  98.26144       14.05581  95.06255       14.05581  96.96912 7.247571  95.30540 7.374090  1.663719       10.33946 
1 1 1 31 6  4  o 30.33836 13.32563  0.9370542      15.54217  0.9370542      15.54217  ?              ?         30.33836 13.32563  ?        ?         ?              ?        
1 1 1 31 6  5  o 25.10329 11.74990  -10.04910      14.66974  -10.04910      14.66974  ?              ?         25.10329 11.74990  ?        ?         ?              ?        
1 1 1 31 6  6  o 51.38649 13.74863  31.92447       14.41125  31.92447       14.41125  ?              ?         51.38649 13.74863  ?        ?         ?              ?        
1 1 1 31 6  7  f 116.5892 4.531302  141.1075       7.464122  134.2249       14.92824  147.9899       14.92824  113.6376 6.568357  119.5408 6.243996  -5.903206      9.062604 
1 1 1 31 6  8  o 24.43015 11.38497  -8.498112      13.57113  -8.498112      13.57113  ?              ?         24.43015 11.38497  ?        ?         ?              ?        
1 1 1 31 6  9  o 100.3766 7.484406  106.3395       15.02518  106.3395       15.02518  ?              ?         100.3766 7.484406  ?        ?         ?              ?        
1 1 1 31 6  10 o 55.66145 15.03063  39.42090       17.12547  39.42090       17.12547  ?              ?         55.66145 15.03063  ?        ?         ?              ?        
1 1 1 31 6  11 o 63.50282 14.06083  49.69619       17.38397  49.69619       17.38397  ?              ?         63.50282 14.06083  ?        ?         ?              ?        
1 1 1 31 6  12 o 70.90823 11.75682  58.12967       16.67310  58.12967       16.67310  ?              ?         70.90823 11.75682  ?        ?         ?              ?        
1 1 1 31 6  13 o 32.41058 14.07874  5.525389       16.96391  5.525389       16.96391  ?              ?         32.41058 14.07874  ?        ?         ?              ?        
1 1 1 31 6  14 o 52.69824 14.88750  36.96517       16.38229  36.96517       16.38229  ?              ?         52.69824 14.88750  ?        ?         ?              ?        
1 1 1 31 6  15 o 46.18552 16.41056  30.43811       19.09652  30.43811       19.09652  ?              ?         46.18552 16.41056  ?        ?         ?              ?        
1 1 1 31 7  0  f 114.3357 8.792905  137.2946       19.87201  137.2946       19.87201  137.2946       19.87201  114.3357 8.792905  114.3357 8.792905  0.000000       0.000000 
1 1 1 31 7  1  o 112.5563 5.023777  132.6578       7.948804  148.7008       15.89761  116.6148       15.89761  119.6830 6.641550  105.4297 7.539439  14.25332       10.04755 
1 1 1 31 7  2  o 48.66304 13.86631  28.59631       14.15275  28.59631       14.15275  ?              ?         48.66304 13.86631  ?        ?         ?              ?        
1 1 1 31 7  3  o 77.31210 8.484286  63.52581       13.11876  63.52581       13.11876  ?              ?         77.31210 8.484286  ?        ?         ?              ?        
1 1 1 31 7  4  o 28.87636 12.74221  -0.3231221E-01 14.37893  -0.3231221E-01 14.37893  ?              ?         28.87636 12.74221  ?        ?         ?              ?        
1 1 1 31 7  5  o 65.14167 12.15830  49.04994       15.25136  49.04994       15.25136  ?              ?         65.14167 12.15830  ?        ?         ?              ?        
1 1 1 31 7  6  o 37.52073 14.29378  14.73437       14.89593  14.73437       14.89593  ?              ?         37.52073 14.29378  ?        ?         ?              ?        
1 1 1 31 7  7  o 64.00851 11.71896  47.27277       14.44356  47.27277       14.44356  ?              ?         64.00851 11.71896  ?        ?         ?              ?        
1 1 1 31 7  8  o 43.28141 14.98485  22.97398       15.83298  22.97398       15.83298  ?              ?         43.28141 14.98485  ?        ?         ?              ?        
1 1 1 31 7  9  o 48.52740 14.94753  29.88880       15.92992  29.88880       15.92992  ?              ?         48.52740 14.94753  ?        ?         ?              ?        
1 1 1 31 7  10 o 79.73959 10.09002  70.18213       16.09148  70.18213       16.09148  ?              ?         79.73959 10.09002  ?        ?         ?              ?        
1 1 1 31 7  11 o 67.83716 11.09826  52.24885       15.05749  52.24885       15.05749  ?              ?         67.83716 11.09826  ?        ?         ?              ?        
1 1 1 31 7  12 o 36.63783 14.53245  14.41125       15.83298  14.41125       15.83298  ?              ?         36.63783 14.53245  ?        ?         ?              ?        
1 1 1 31 7  13 o 27.15468 12.81384  -11.50315      18.41796  -11.50315      18.41796  ?              ?         27.15468 12.81384  ?        ?         ?              ?        
1 1 1 31 7  14 o 27.43196 12.71065  -5.363828      16.60848  -5.363828      16.60848  ?              ?         27.43196 12.71065  ?        ?         ?              ?        
1 1 1 31 7  15 o 34.34435 14.85644  9.305918       18.74108  9.305918       18.74108  ?              ?         34.34435 14.85644  ?        ?         ?              ?        
1 1 1 31 8  0  o 15.42960 11.42766  -50.76249      22.29543  -50.76249      22.29543  -50.76249      22.29543  15.42960 11.42766  15.42960 11.42766  0.000000       0.000000 
1 1 1 31 8  1  o 35.87312 14.25234  11.76165       15.25136  11.76165       15.25136  ?              ?         35.87312 14.25234  ?        ?         ?              ?        
1 1 1 31 8  2  o 29.52709 12.79015  2.164918       13.92656  2.164918       13.92656  ?              ?         29.52709 12.79015  ?        ?         ?              ?        
1 1 1 31 8  3  o 54.76511 12.56223  35.31725       13.47419  35.31725       13.47419  ?              ?         54.76511 12.56223  ?        ?         ?              ?        
1 1 1 31 8  4  o 42.23253 14.18280  21.26144       14.15275  21.26144       14.15275  ?              ?         42.23253 14.18280  ?        ?         ?              ?        
1 1 1 31 8  5  o 85.51419 8.501802  78.13094       14.54050  78.13094       14.54050  ?              ?         85.51419 8.501802  ?        ?         ?              ?        
1 1 1 31 8  6  o 27.76064 12.18042  0.6462443      12.95720  0.6462443      12.95720  ?              ?         27.76064 12.18042  ?        ?         ?              ?        
1 1 1 31 8  7  f 97.14800 7.200965  99.26312       13.99119  99.26312       13.99119  ?              ?         97.14800 7.200965  ?        ?         ?              ?        
1 1 1 31 8  8  o 43.50697 14.24742  23.26479       14.28200  23.26479       14.28200  ?              ?         43.50697 14.24742  ?        ?         ?              ?        
1 1 1 31 8  9  o 47.37821 15.87856  29.01637       17.73941  29.01637       17.73941  ?              ?         47.37821 15.87856  ?        ?         ?              ?        
1 1 1 31 8  10 o 61.73778 13.93725  47.36971       16.80235  47.36971       16.80235  ?              ?         61.73778 13.93725  ?        ?         ?              ?        
1 1 1 31 8  11 o 39.36363 14.83307  18.61184       15.89761  18.61184       15.89761  ?              ?         39.36363 14.83307  ?        ?         ?              ?        
1 1 1 31 8  12 o 33.41708 14.61816  5.913135       18.54721  5.913135       18.54721  ?              ?         33.41708 14.61816  ?        ?         ?              ?        
1 1 1 31 8  13 o 48.16243 15.48402  31.92447       16.89929  31.92447       16.89929  ?              ?         48.16243 15.48402  ?        ?         ?              ?        
1 1 1 31 9  0  o 27.14898 17.35148  7.367185       20.35670  7.367185       20.35670  7.367185       20.35670  27.14898 17.35148  27.14898 17.35148  0.000000       0.000000 
1 1 1 31 9  1  o 47.79152 13.79970  27.88544       13.92656  27.88544       13.92656  ?              ?         47.79152 13.79970  ?        ?         ?              ?        
1 1 1 31 9  2  o 55.02931 13.16355  36.38355       14.31431  36.38355       14.31431  ?              ?         55.02931 13.16355  ?        ?         ?              ?        
1 1 1 31 9  3  o 34.04084 13.52422  10.46916       13.73269  10.46916       13.73269  ?              ?         34.04084 13.52422  ?        ?         ?              ?        
1 1 1 31 9  4  o 59.84403 12.81684  42.65212       14.89593  42.65212       14.89593  ?              ?         59.84403 12.81684  ?        ?         ?              ?        
1 1 1 31 9  5  o 37.73369 14.39402  15.34830       15.12212  15.34830       15.12212  ?              ?         37.73369 14.39402  ?        ?         ?              ?        
1 1 1 31 9  6  o 61.94423 13.97292  47.11121       16.89929  47.11121       16.89929  ?              ?         61.94423 13.97292  ?        ?         ?              ?        
1 1 1 31 9  7  o 35.29880 14.62069  10.14603       16.86698  10.14603       16.86698  ?              ?         35.29880 14.62069  ?        ?         ?              ?        
1 1 1 31 9  8  o 30.24189 13.18677  2.649601       14.99287  2.649601       14.99287  ?              ?         30.24189 13.18677  ?        ?         ?              ?        
1 1 1 31 9  9  o 29.58073 13.31330  -0.9370542     16.54385  -0.9370542     16.54385  ?              ?         29.58073 13.31330  ?        ?         ?              ?        
1 1 1 31 9  10 o 26.16752 12.28899  -10.04910      16.54385  -10.04910      16.54385  ?              ?         26.16752 12.28899  ?        ?         ?              ?        
1 1 1 31 9  11 f 31.96313 14.10324  3.715904       17.61016  3.715904       17.61016  ?              ?         31.96313 14.10324  ?        ?         ?              ?        
1 1 1 31 9  12 o 50.74489 15.61163  35.54344       17.38397  35.54344       17.38397  ?              ?         50.74489 15.61163  ?        ?         ?              ?        
1 1 1 31 10 0  o 57.89785 18.22583  46.36803       18.48259  46.36803       18.48259  46.36803       18.48259  57.89785 18.22583  57.89785 18.22583  0.000000       0.000000 
1 1 1 31 10 1  o 43.62946 13.46918  23.13554       12.92488  23.13554       12.92488  ?              ?         43.62946 13.46918  ?        ?         ?              ?        
1 1 1 31 10 2  o 39.38199 14.78592  17.54553       15.76836  17.54553       15.76836  ?              ?         39.38199 14.78592  ?        ?         ?              ?        
1 1 1 31 10 3  o 119.1268 4.660673  148.1192       7.851869  148.1515       15.70374  148.0869       15.70374  119.1403 6.590436  119.1132 6.591937  0.2712250E-01  9.321345 
1 1 1 31 10 4  o 35.15586 14.43113  10.43684       16.25304  10.43684       16.25304  ?              ?         35.15586 14.43113  ?        ?         ?              ?        
1 1 1 31 10 5  o 88.79334 8.770077  84.98112       15.57449  84.98112       15.57449  ?              ?         88.79334 8.770077  ?        ?         ?              ?        
1 1 1 31 10 6  o 54.73944 14.76939  37.99916       16.54385  37.99916       16.54385  ?              ?         54.73944 14.76939  ?        ?         ?              ?        
1 1 1 31 10 7  o 82.34736 10.79070  76.32145       17.77172  76.32145       17.77172  ?              ?         82.34736 10.79070  ?        ?         ?              ?        
1 1 1 31 10 8  o 41.01458 14.76767  20.87369       15.50986  20.87369       15.50986  ?              ?         41.01458 14.76767  ?        ?         ?              ?        
1 1 1 31 10 9  o 34.38016 14.49682  9.499791       17.06085  9.499791       17.06085  ?              ?         34.38016 14.49682  ?        ?         ?              ?        
1 1 1 31 10 10 f 43.09797 14.97873  24.13722       15.83298  24.13722       15.83298  ?              ?         43.09797 14.97873  ?        ?         ?              ?        
1 1 1 31 10 11 o 24.65808 11.97918  -21.42300      18.67646  -21.42300      18.67646  ?              ?         24.65808 11.97918  ?        ?         ?              ?        
1 1 1 31 10 12 o 51.13549 15.79554  36.64205       17.77172  36.64205       17.77172  ?              ?         51.13549 15.79554  ?        ?         ?              ?        
1 1 1 31 11 0  o 65.76443 20.65554  61.45783       23.78179  61.45783       23.78179  61.45783       23.78179  65.76443 20.65554  65.76443 20.65554  0.000000       0.000000 
1 1 1 31 11 1  o 77.52194 10.19110  66.43391       15.80067  66.43391       15.80067  ?              ?         77.52194 10.19110  ?        ?         ?              ?        
1 1 1 31 11 2  o 48.35709 13.36257  28.62862       13.34494  28.62862       13.34494  ?              ?         48.35709 13.36257  ?        ?         ?              ?        
1 1 1 31 11 3  o 28.41884 12.62040  -0.2908099     14.41125  -0.2908099     14.41125  ?              ?         28.41884 12.62040  ?        ?         ?              ?        
1 1 1 31 11 4  o 33.10545 13.81914  7.981117       15.25136  7.981117       15.25136  ?              ?         33.10545 13.81914  ?        ?         ?              ?        
1 1 1 31 11 5  o 26.02967 12.07689  -7.237936      15.05749  -7.237936      15.05749  ?              ?         26.02967 12.07689  ?        ?         ?              ?        
1 1 1 31 11 6  o 94.39436 8.506426  96.54890       16.05917  96.54890       16.05917  ?              ?         94.39436 8.506426  ?        ?         ?              ?        
1 1 1 31 11 7  o 40.06703 14.52434  19.77507       15.02518  19.77507       15.02518  ?              ?         40.06703 14.52434  ?        ?         ?              ?        
1 1 1 31 11 8  o 51.52513 15.38935  35.51112       17.06085  35.51112       17.06085  ?              ?         51.52513 15.38935  ?        ?         ?              ?        
1 1 1 31 11 9  o 44.61161 15.54447  26.75451       17.06085  26.75451       17.06085  ?              ?         44.61161 15.54447  ?        ?         ?              ?        
1 1 1 31 11 10 o 51.23355 15.59883  36.44818       17.41628  36.44818       17.41628  ?              ?         51.23355 15.59883  ?        ?         ?              ?        
1 1 1 31 11 11 o 49.31271 16.06546  34.47713       18.15946  34.47713       18.15946  ?              ?         49.31271 16.06546  ?        ?         ?              ?        
1 1 1 31 11 13 o 27.90963 12.85174  -1.841796      16.64079  -1.841796      16.64079  ?              ?         27.90963 12.85174  ?        ?         ?              ?        
1 1 1 31 12 0  o 22.45690 15.30786  -4.039027      20.16282  -4.039027      20.16282  -4.039027      20.16282  22.45690 15.30786  22.45690 15.30786  0.000000       0.000000 
1 1 1 31 12 1  o 65.40058 13.54920  52.70123       17.12547  52.70123       17.12547  ?              ?         65.40058 13.54920  ?        ?         ?              ?        
1 1 1 31 12 2  o 48.21674 15.64433  30.95510       17.22241  30.95510       17.22241  ?              ?         48.21674 15.64433  ?        ?         ?              ?        
1 1 1 31 12 3  o 36.25508 14.41325  13.79731       15.60680  13.79731       15.60680  ?              ?         36.25508 14.41325  ?        ?         ?              ?        
1 1 1 31 12 4  o 33.89806 14.13489  9.564416       15.92992  9.564416       15.92992  ?              ?         33.89806 14.13489  ?        ?         ?              ?        
1 1 1 31 12 5  o 122.6401 6.955657  159.0730       17.06085  159.0730       17.06085  ?              ?         122.6401 6.955657  ?        ?         ?              ?        
1 1 1 31 12 6  o 48.47271 15.93631  31.98909       17.86865  31.98909       17.86865  ?              ?         48.47271 15.93631  ?        ?         ?              ?        
1 1 1 31 12 7  f 70.27096 11.35763  57.32187       15.96223  57.32187       15.96223  ?              ?         70.27096 11.35763  ?        ?         ?              ?        
1 1 1 31 12 8  o 59.35085 15.24663  47.49895       18.19178  47.49895       18.19178  ?              ?         59.35085 15.24663  ?        ?         ?              ?        
1 1 1 31 12 9  o 53.24098 15.67755  39.38859       17.80403  39.38859       17.80403  ?              ?         53.24098 15.67755  ?        ?         ?              ?        
1 1 1 31 12 11 o 36.46388 14.71542  16.41460       16.57616  16.41460       16.57616  ?              ?         36.46388 14.71542  ?        ?         ?              ?        
1 1 1 31 13 1  o 21.71811 10.74048  -31.01973      17.25472  -31.01973      17.25472  ?              ?         21.71811 10.74048  ?        ?         ?              ?        
1 1 1 31 13 2  o 49.65171 14.61637  32.21527       15.47755  32.21527       15.47755  ?              ?         49.65171 14.61637  ?        ?         ?              ?        
1 1 1 31 13 3  o 85.07457 9.381320  80.13429       15.96223  80.13429       15.96223  ?              ?         85.07457 9.381320  ?        ?         ?              ?        
1 1 1 31 13 4  f 45.60527 15.01640  27.65925       15.86530  27.65925       15.86530  ?              ?         45.60527 15.01640  ?        ?         ?              ?        
1 1 1 31 13 5  o 29.86191 13.29985  1.647923       16.12379  1.647923       16.12379  ?              ?         29.86191 13.29985  ?        ?         ?              ?        
1 1 1 31 13 6  o 70.76570 13.40873  62.91188       18.28871  62.91188       18.28871  ?              ?         70.76570 13.40873  ?        ?         ?              ?        
1 1 1 31 13 7  o 25.61759 12.04522  -9.338230      15.99454  -9.338230      15.99454  ?              ?         25.61759 12.04522  ?        ?         ?              ?        
1 1 1 31 13 8  o 40.24506 15.71563  21.00294       18.28871  21.00294       18.28871  ?              ?         40.24506 15.71563  ?        ?         ?              ?        
1 1 1 31 14 1  o 74.38026 11.40350  64.94755       16.96391  64.94755       16.96391  ?              ?         74.38026 11.40350  ?        ?         ?              ?        
1 1 1 31 14 2  o 34.90966 14.19422  12.63408       15.57449  12.63408       15.57449  ?              ?         34.90966 14.19422  ?        ?         ?              ?        
1 1 1 31 14 3  o 22.11455 10.89112  -27.88544      17.25472  -27.88544      17.25472  ?              ?         22.11455 10.89112  ?        ?         ?              ?        
1 1 1 31 14 4  o 48.14463 15.76245  32.44146       17.48091  32.44146       17.48091  ?              ?         48.14463 15.76245  ?        ?         ?              ?        
1 1 1 31 14 5  o 35.81622 14.72029  13.50651       16.93160  13.50651       16.93160  ?              ?         35.81622 14.72029  ?        ?         ?              ?        
1 1 1 31 14 6  o 71.17038 13.49665  64.49518       18.51490  64.49518       18.51490  ?              ?         71.17038 13.49665  ?        ?         ?              ?        
1 1 1 31 15 1  o 38.56028 14.91161  19.09652       16.38229  19.09652       16.38229  ?              ?         38.56028 14.91161  ?        ?         ?              ?        
1 1 1 31 15 2  f 55.72723 15.00210  42.94293       17.09316  42.94293       17.09316  ?              ?         55.72723 15.00210  ?        ?         ?              ?        
1 1 1 31 15 3  o 59.74274 14.53258  48.53295       17.22241  48.53295       17.22241  ?              ?         59.74274 14.53258  ?        ?         ?              ?        
1 1 1 31 15 4  o 31.63040 13.98197  6.268569       17.41628  6.268569       17.41628  ?              ?         31.63040 13.98197  ?        ?         ?              ?        
1 1 1 31 15 5  o 23.95077 11.57628  -15.70374      16.86698  -15.70374      16.86698  ?              ?         23.95077 11.57628  ?        ?         ?              ?        
1 1 1 32 0  0  o 34.52027 21.78667  11.72933       31.21360  11.72933       31.21360  11.72933       31.21360  34.52027 21.78667  34.52027 21.78667  0.000000       0.000000 
1 1 1 32 0  1  f 123.3980 7.788532  158.2006       19.06421  158.2006       19.06421  158.2006       19.06421  123.3980 7.788532  123.3980 7.788532  0.000000       0.000000 
1 1 1 32 0  2  o 47.43672 21.54266  38.22535       21.93999  38.22535       21.93999  38.22535       21.93999  47.43672 21.54266  47.43672 21.54266  0.000000       0.000000 
1 1 1 32 0  3  o 194.4390 5.827902  385.0001       22.61855  385.0001       22.61855  385.0001       22.61855  194.4390 5.827902  194.4390 5.827902  0.000000       0.000000 
1 1 1 32 0  4  o 24.61368 16.35941  0.9047420      20.51826  0.9047420      20.51826  0.9047420      20.51826  24.61368 16.35941  24.61368 16.35941  0.000000       0.000000 
1 1 1 32 0  5  o 17.67025 12.79479  -30.66429      21.74612  -30.66429      21.74612  -30.66429      21.74612  17.67025 12.79479  17.67025 12.79479  0.000000       0.000000 
1 1 1 32 0  6  o 26.45128 17.10931  5.783886       20.58288  5.783886       20.58288  5.783886       20.58288  26.45128 17.10931  26.45128 17.10931  0.000000       0.000000 
1 1 1 32 0  7  o 46.46218 20.95122  36.73899       20.74444  36.73899       20.74444  36.73899       20.74444  46.46218 20.95122  46.46218 20.95122  0.000000       0.000000 
1 1 1 32 0  8  o 118.4953 10.57615  151.4473       24.68653  151.4473       24.68653  151.4473       24.68653  118.4953 10.57615  118.4953 10.57615  0.000000       0.000000 
1 1 1 32 0  10 f 78.55439 16.09204  75.93370       22.36005  75.93370       22.36005  75.93370       22.36005  78.55439 16.09204  78.55439 16.09204  0.000000       0.000000 
1 1 1 32 1  0  o 105.6084 9.460075  118.5858       19.67814  118.5858       19.67814  118.5858       19.67814  105.6084 9.460075  105.6084 9.460075  0.000000       0.000000 
1 1 1 32 1  1  o 39.18754 14.47597  16.99622       14.99287  16.99622       14.99287  ?              ?         39.18754 14.47597  ?        ?         ?              ?        
1 1 1 32 1  2  o 104.2240 4.812079  113.2381       7.092531  112.2203       14.18506  114.2560       14.18506  103.7357 6.837116  104.7123 6.773350  -0.9765930     9.624158 
1 1 1 32 1  3  f 110.4188 4.448892  126.4054       6.947125  125.7591       13.89425  127.0516       13.89425  110.1261 6.308335  110.7114 6.274987  -0.5852661     8.897784 
1 1 1 32 1  4  o 81.61226 8.492560  71.15150       13.86194  71.15150       13.86194  ?              ?         81.61226 8.492560  ?        ?         ?              ?        
1 1 1 32 1  5  f 35.32330 13.90009  11.98783       14.37893  11.98783       14.37893  ?              ?         35.32330 13.90009  ?        ?         ?              ?        
1 1 1 32 1  6  o 43.86345 14.69176  23.71717       15.18674  23.71717       15.18674  ?              ?         43.86345 14.69176  ?        ?         ?              ?        
1 1 1 32 1  7  o 90.79754 8.701047  88.72934       15.80067  88.72934       15.80067  ?              ?         90.79754 8.701047  ?        ?         ?              ?        
1 1 1 32 1  8  o 33.20619 14.07504  6.850189       16.22073  6.850189       16.22073  ?              ?         33.20619 14.07504  ?        ?         ?              ?        
1 1 1 32 1  9  o 74.35867 10.08145  61.16702       14.99287  61.16702       14.99287  ?              ?         74.35867 10.08145  ?        ?         ?              ?        
1 1 1 32 1  10 o 123.1455 4.689048  159.6708       8.126521  142.3999       16.25304  176.9417       16.25304  116.1331 6.997592  130.1579 6.243588  -14.02477      9.378096 
1 1 1 32 1  11 o 81.68153 10.56219  75.57827       17.25472  75.57827       17.25472  ?              ?         81.68153 10.56219  ?        ?         ?              ?        
1 1 1 32 1  12 o 29.09632 13.52519  -6.300881      18.99958  -6.300881      18.99958  ?              ?         29.09632 13.52519  ?        ?         ?              ?        
1 1 1 32 1  13 o 44.17976 16.44401  27.33613       19.41964  27.33613       19.41964  ?              ?         44.17976 16.44401  ?        ?         ?              ?        
1 1 1 32 2  0  o 86.90248 11.45420  81.45909       19.80739  81.45909       19.80739  81.45909       19.80739  86.90248 11.45420  86.90248 11.45420  0.000000       0.000000 
1 1 1 32 2  1  o 34.19829 13.35833  10.92153       13.21570  10.92153       13.21570  ?              ?         34.19829 13.35833  ?        ?         ?              ?        
1 1 1 32 2  2  o 131.3236 3.975969  177.7495       7.367185  164.2430       14.73437  191.2560       14.73437  126.1811 5.838579  136.4660 5.398548  -10.28490      7.951939 
1 1 1 32 2  3  o 54.10516 13.25497  35.22031       14.24969  35.22031       14.24969  ?              ?         54.10516 13.25497  ?        ?         ?              ?        
1 1 1 32 2  4  o 37.51725 14.42475  14.73437       15.28368  14.73437       15.28368  ?              ?         37.51725 14.42475  ?        ?         ?              ?        
1 1 1 32 2  5  o 31.77907 13.27462  6.494755       14.08813  6.494755       14.08813  ?              ?         31.77907 13.27462  ?        ?         ?              ?        
1 1 1 32 2  6  o 98.13438 7.704800  102.0097       15.12212  102.0097       15.12212  ?              ?         98.13438 7.704800  ?        ?         ?              ?        
1 1 1 32 2  7  o 48.54338 14.48653  29.56567       15.12212  29.56567       15.12212  ?              ?         48.54338 14.48653  ?        ?         ?              ?        
1 1 1 32 2  8  o 76.77530 9.574732  64.43055       14.70206  64.43055       14.70206  ?              ?         76.77530 9.574732  ?        ?         ?              ?        
1 1 1 32 2  9  o 56.08879 15.20367  40.61646       17.48091  40.61646       17.48091  ?              ?         56.08879 15.20367  ?        ?         ?              ?        
1 1 1 32 2  10 o 42.84452 16.00091  23.49098       18.41796  23.49098       18.41796  ?              ?         42.84452 16.00091  ?        ?         ?              ?        
1 1 1 32 2  11 o 107.4117 7.686100  123.4973       16.51154  123.4973       16.51154  ?              ?         107.4117 7.686100  ?        ?         ?              ?        
1 1 1 32 2  12 o 105.1223 7.500009  118.2950       15.76836  118.2950       15.76836  ?              ?         105.1223 7.500009  ?        ?         ?              ?        
1 1 1 32 2  13 o 37.72246 15.44779  16.15611       18.57952  16.15611       18.57952  ?              ?         37.72246 15.44779  ?        ?         ?              ?        
1 1 1 32 3  0  o 34.33135 20.15580  20.22745       22.90936  20.22745       22.90936  20.22745       22.90936  34.33135 20.15580  34.33135 20.15580  0.000000       0.000000 
1 1 1 32 3  1  o 78.81689 9.593195  67.46790       15.12212  67.46790       15.12212  ?              ?         78.81689 9.593195  ?        ?         ?              ?        
1 1 1 32 3  2  o 27.08631 12.18880  -2.617289      13.86194  -2.617289      13.86194  ?              ?         27.08631 12.18880  ?        ?         ?              ?        
1 1 1 32 3  3  o 39.36687 14.32929  17.61016       14.63743  17.61016       14.63743  ?              ?         39.36687 14.32929  ?        ?         ?              ?        
1 1 1 32 3  4  o 22.75951 10.93899  -16.57616      14.50818  -16.57616      14.50818  ?              ?         22.75951 10.93899  ?        ?         ?              ?        
1 1 1 32 3  5  o 73.73215 10.60536  60.42384       15.63911  60.42384       15.63911  ?              ?         73.73215 10.60536  ?        ?         ?              ?        
1 1 1 32 3  6  o 56.83953 13.62886  39.51784       15.31599  39.51784       15.31599  ?              ?         56.83953 13.62886  ?        ?         ?              ?        
1 1 1 32 3  7  o 127.5716 4.755400  170.1884       8.578893  172.1918       17.15779  168.1851       17.15779  128.3568 6.683632  126.7864 6.766416  1.570381       9.510800 
1 1 1 32 3  8  o 33.62090 14.44947  6.236257       17.51322  6.236257       17.51322  ?              ?         33.62090 14.44947  ?        ?         ?              ?        
1 1 1 32 3  9  o 35.45106 14.35936  11.85858       15.86530  11.85858       15.86530  ?              ?         35.45106 14.35936  ?        ?         ?              ?        
1 1 1 32 3  10 o 101.5146 7.432333  109.7646       15.08980  109.7646       15.08980  ?              ?         101.5146 7.432333  ?        ?         ?              ?        
1 1 1 32 3  11 o 33.86644 14.42699  8.401175       17.19010  8.401175       17.19010  ?              ?         33.86644 14.42699  ?        ?         ?              ?        
1 1 1 32 3  12 o 65.90015 14.99387  57.19262       19.32270  57.19262       19.32270  ?              ?         65.90015 14.99387  ?        ?         ?              ?        
1 1 1 32 3  13 o 25.48615 12.29154  -17.64247      18.70877  -17.64247      18.70877  ?              ?         25.48615 12.29154  ?        ?         ?              ?        
1 1 1 32 3  14 o 103.9552 8.920769  120.5569       18.54721  120.5569       18.54721  ?              ?         103.9552 8.920769  ?        ?         ?              ?        
1 1 1 32 4  0  o 32.38962 19.50514  16.96391       22.39237  16.96391       22.39237  16.96391       22.39237  32.38962 19.50514  32.38962 19.50514  0.000000       0.000000 
1 1 1 32 4  1  o 32.88177 13.50756  8.110365       14.24969  8.110365       14.24969  ?              ?         32.88177 13.50756  ?        ?         ?              ?        
1 1 1 32 4  2  o 24.52235 11.49394  -9.952163      14.21737  -9.952163      14.21737  ?              ?         24.52235 11.49394  ?        ?         ?              ?        
1 1 1 32 4  3  o 32.37727 13.67405  6.236257       15.21905  6.236257       15.21905  ?              ?         32.37727 13.67405  ?        ?         ?              ?        
1 1 1 32 4  4  o 39.96490 14.54883  18.51490       15.08980  18.51490       15.08980  ?              ?         39.96490 14.54883  ?        ?         ?              ?        
1 1 1 32 4  5  o 51.97380 13.72219  33.24927       14.47587  33.24927       14.47587  ?              ?         51.97380 13.72219  ?        ?         ?              ?        
1 1 1 32 4  6  o 26.25355 12.17558  -7.690307      15.28368  -7.690307      15.28368  ?              ?         26.25355 12.17558  ?        ?         ?              ?        
1 1 1 32 4  7  f 53.60910 14.11850  35.76962       15.34830  35.76962       15.34830  ?              ?         53.60910 14.11850  ?        ?         ?              ?        
1 1 1 32 4  8  o 89.20942 8.149642  85.17500       14.54050  85.17500       14.54050  ?              ?         89.20942 8.149642  ?        ?         ?              ?        
1 1 1 32 4  9  o 58.96763 14.29333  44.17080       16.70542  44.17080       16.70542  ?              ?         58.96763 14.29333  ?        ?         ?              ?        
1 1 1 32 4  10 o 25.17316 12.12504  -18.15946      18.06253  -18.15946      18.06253  ?              ?         25.17316 12.12504  ?        ?         ?              ?        
1 1 1 32 4  11 o 32.33742 13.99391  5.977760       16.64079  5.977760       16.64079  ?              ?         32.33742 13.99391  ?        ?         ?              ?        
1 1 1 32 4  12 o 24.18545 11.77639  -21.97231      18.25640  -21.97231      18.25640  ?              ?         24.18545 11.77639  ?        ?         ?              ?        
1 1 1 32 4  14 o 36.35573 14.99821  15.63911       17.64247  15.63911       17.64247  ?              ?         36.35573 14.99821  ?        ?         ?              ?        
1 1 1 32 5  0  o 59.15300 20.88012  52.15191       22.39237  52.15191       22.39237  52.15191       22.39237  59.15300 20.88012  59.15300 20.88012  0.000000       0.000000 
1 1 1 32 5  1  o 75.79447 9.314952  62.36257       14.12044  62.36257       14.12044  ?              ?         75.79447 9.314952  ?        ?         ?              ?        
1 1 1 32 5  2  o 37.90679 13.97403  16.02686       13.95888  16.02686       13.95888  ?              ?         37.90679 13.97403  ?        ?         ?              ?        
1 1 1 32 5  3  o 71.86412 10.92599  57.80655       15.70374  57.80655       15.70374  ?              ?         71.86412 10.92599  ?        ?         ?              ?        
1 1 1 32 5  4  o 57.54678 13.11734  39.93790       14.76668  39.93790       14.76668  ?              ?         57.54678 13.11734  ?        ?         ?              ?        
1 1 1 32 5  5  o 103.2419 7.714856  112.9958       15.92992  112.9958       15.92992  ?              ?         103.2419 7.714856  ?        ?         ?              ?        
1 1 1 32 5  6  o 72.44775 11.32858  59.32522       16.41460  59.32522       16.41460  ?              ?         72.44775 11.32858  ?        ?         ?              ?        
1 1 1 32 5  7  o 41.25094 14.66478  20.58288       15.25136  20.58288       15.25136  ?              ?         41.25094 14.66478  ?        ?         ?              ?        
1 1 1 32 5  8  o 72.81797 11.78128  61.26396       17.15779  61.26396       17.15779  ?              ?         72.81797 11.78128  ?        ?         ?              ?        
1 1 1 32 5  9  o 28.33796 13.11431  -6.010072      17.61016  -6.010072      17.61016  ?              ?         28.33796 13.11431  ?        ?         ?              ?        
1 1 1 32 5  10 o 50.06089 15.98365  34.21864       18.03021  34.21864       18.03021  ?              ?         50.06089 15.98365  ?        ?         ?              ?        
1 1 1 32 5  11 o 43.26321 15.08062  24.81578       16.05917  24.81578       16.05917  ?              ?         43.26321 15.08062  ?        ?         ?              ?        
1 1 1 32 5  12 o 26.89296 12.67003  -9.952163      17.86865  -9.952163      17.86865  ?              ?         26.89296 12.67003  ?        ?         ?              ?        
1 1 1 32 6  0  o 117.8058 8.721491  146.2451       20.32438  146.2451       20.32438  146.2451       20.32438  117.8058 8.721491  117.8058 8.721491  0.000000       0.000000 
1 1 1 32 6  1  o 46.88450 14.45688  27.49769       14.89593  27.49769       14.89593  ?              ?         46.88450 14.45688  ?        ?         ?              ?        
1 1 1 32 6  2  o 44.94552 14.58068  25.13890       14.96055  25.13890       14.96055  ?              ?         44.94552 14.58068  ?        ?         ?              ?        
1 1 1 32 6  3  f 43.58329 15.40260  23.52329       16.80235  23.52329       16.80235  ?              ?         43.58329 15.40260  ?        ?         ?              ?        
1 1 1 32 6  4  o 72.53908 9.933436  57.87118       14.41125  57.87118       14.41125  ?              ?         72.53908 9.933436  ?        ?         ?              ?        
1 1 1 32 6  5  o 40.61802 15.31791  19.16114       16.96391  19.16114       16.96391  ?              ?         40.61802 15.31791  ?        ?         ?              ?        
1 1 1 32 6  6  o 50.16143 15.54307  32.79690       17.19010  32.79690       17.19010  ?              ?         50.16143 15.54307  ?        ?         ?              ?        
1 1 1 32 6  7  o 36.31179 13.99747  14.24969       14.41125  14.24969       14.41125  ?              ?         36.31179 13.99747  ?        ?         ?              ?        
1 1 1 32 6  8  o 30.34630 13.57518  0.6785564      16.96391  0.6785564      16.96391  ?              ?         30.34630 13.57518  ?        ?         ?              ?        
1 1 1 32 6  9  o 50.54560 14.49227  33.21696       15.41293  33.21696       15.41293  ?              ?         50.54560 14.49227  ?        ?         ?              ?        
1 1 1 32 6  10 o 75.30967 10.42611  64.39825       15.70374  64.39825       15.70374  ?              ?         75.30967 10.42611  ?        ?         ?              ?        
1 1 1 32 6  11 f 58.03697 14.87939  45.04323       17.35166  45.04323       17.35166  ?              ?         58.03697 14.87939  ?        ?         ?              ?        
1 1 1 32 7  0  o 46.75998 22.19079  39.13009       23.42635  39.13009       23.42635  39.13009       23.42635  46.75998 22.19079  46.75998 22.19079  0.000000       0.000000 
1 1 1 32 7  1  o 26.70499 12.28327  -6.107008      15.15443  -6.107008      15.15443  ?              ?         26.70499 12.28327  ?        ?         ?              ?        
1 1 1 32 7  2  o 94.84338 8.602428  96.71046       16.31767  96.71046       16.31767  ?              ?         94.84338 8.602428  ?        ?         ?              ?        
1 1 1 32 7  3  o 88.29541 8.782938  84.10870       15.50986  84.10870       15.50986  ?              ?         88.29541 8.782938  ?        ?         ?              ?        
1 1 1 32 7  4  o 60.29993 12.00039  42.71674       13.95888  42.71674       13.95888  ?              ?         60.29993 12.00039  ?        ?         ?              ?        
1 1 1 32 7  5  o 35.45905 14.34346  11.82627       15.80067  11.82627       15.80067  ?              ?         35.45905 14.34346  ?        ?         ?              ?        
1 1 1 32 7  6  o 78.64486 9.593637  68.34033       15.08980  68.34033       15.08980  ?              ?         78.64486 9.593637  ?        ?         ?              ?        
1 1 1 32 7  7  o 27.44849 12.64857  -5.331515      16.15611  -5.331515      16.15611  ?              ?         27.44849 12.64857  ?        ?         ?              ?        
1 1 1 32 7  8  o 37.84576 15.03276  15.92992       16.96391  15.92992       16.96391  ?              ?         37.84576 15.03276  ?        ?         ?              ?        
1 1 1 32 7  9  o 89.35702 9.564533  88.89090       17.09316  88.89090       17.09316  ?              ?         89.35702 9.564533  ?        ?         ?              ?        
1 1 1 32 7  10 o 42.04211 15.80568  23.62023       18.03021  23.62023       18.03021  ?              ?         42.04211 15.80568  ?        ?         ?              ?        
1 1 1 32 7  11 o 86.47772 10.81711  86.53210       18.70877  86.53210       18.70877  ?              ?         86.47772 10.81711  ?        ?         ?              ?        
1 1 1 32 7  12 o 40.24348 15.63798  21.84306       18.06253  21.84306       18.06253  ?              ?         40.24348 15.63798  ?        ?         ?              ?        
1 1 1 32 8  0  o 106.8095 11.74348  126.1469       24.55728  126.1469       24.55728  126.1469       24.55728  106.8095 11.74348  106.8095 11.74348  0.000000       0.000000 
1 1 1 32 8  1  o 30.77564 13.38040  3.392782       15.34830  3.392782       15.34830  ?              ?         30.77564 13.38040  ?        ?         ?              ?        
1 1 1 32 8  2  o 27.27813 12.44771  -4.394461      15.21905  -4.394461      15.21905  ?              ?         27.27813 12.44771  ?        ?         ?              ?        
1 1 1 32 8  3  o 27.61322 12.45156  -1.971045      14.54050  -1.971045      14.54050  ?              ?         27.61322 12.45156  ?        ?         ?              ?        
1 1 1 32 8  4  o 64.33302 13.13660  50.50399       16.31767  50.50399       16.31767  ?              ?         64.33302 13.13660  ?        ?         ?              ?        
1 1 1 32 8  5  f 79.17130 9.937976  69.95595       15.73605  69.95595       15.73605  ?              ?         79.17130 9.937976  ?        ?         ?              ?        
1 1 1 32 8  6  o 30.89246 13.09863  6.010072       14.05581  6.010072       14.05581  ?              ?         30.89246 13.09863  ?        ?         ?              ?        
1 1 1 32 8  7  f 30.34139 13.76880  -1.066303      18.06253  -1.066303      18.06253  ?              ?         30.34139 13.76880  ?        ?         ?              ?        
1 1 1 32 8  8  o 61.23933 14.50411  48.62989       17.51322  48.62989       17.51322  ?              ?         61.23933 14.50411  ?        ?         ?              ?        
1 1 1 32 8  9  o 50.77656 16.35046  36.83592       18.83802  36.83592       18.83802  ?              ?         50.77656 16.35046  ?        ?         ?              ?        
1 1 1 32 8  10 o 58.02735 15.96297  46.94965       19.09652  46.94965       19.09652  ?              ?         58.02735 15.96297  ?        ?         ?              ?        
1 1 1 32 8  11 o 32.58974 13.74633  9.176668       15.34830  9.176668       15.34830  ?              ?         32.58974 13.74633  ?        ?         ?              ?        
1 1 1 32 9  0  o 19.17546 13.74314  -21.77843      22.06924  -21.77843      22.06924  -21.77843      22.06924  19.17546 13.74314  19.17546 13.74314  0.000000       0.000000 
1 1 1 32 9  1  o 32.20890 13.26101  8.498112       13.76500  8.498112       13.76500  ?              ?         32.20890 13.26101  ?        ?         ?              ?        
1 1 1 32 9  2  o 37.77726 14.96517  15.80067       16.77004  15.80067       16.77004  ?              ?         37.77726 14.96517  ?        ?         ?              ?        
1 1 1 32 9  3  o 36.70377 14.53054  14.54050       15.80067  14.54050       15.80067  ?              ?         36.70377 14.53054  ?        ?         ?              ?        
1 1 1 32 9  4  o 30.77672 13.88353  -0.3231221E-01 18.09484  -0.3231221E-01 18.09484  ?              ?         30.77672 13.88353  ?        ?         ?              ?        
1 1 1 32 9  5  o 26.74910 12.45837  -7.399497      16.22073  -7.399497      16.22073  ?              ?         26.74910 12.45837  ?        ?         ?              ?        
1 1 1 32 9  6  o 28.30243 13.22698  -7.690307      18.48259  -7.690307      18.48259  ?              ?         28.30243 13.22698  ?        ?         ?              ?        
1 1 1 32 9  7  o 31.11754 13.80564  3.005036       17.19010  3.005036       17.19010  ?              ?         31.11754 13.80564  ?        ?         ?              ?        
1 1 1 32 9  8  o 28.32293 13.12840  -5.105330      17.73941  -5.105330      17.73941  ?              ?         28.32293 13.12840  ?        ?         ?              ?        
1 1 1 32 9  9  o 50.48053 15.83649  35.80193       17.77172  35.80193       17.77172  ?              ?         50.48053 15.83649  ?        ?         ?              ?        
1 1 1 32 10 0  o 42.10264 21.07242  33.12002       21.48762  33.12002       21.48762  33.12002       21.48762  42.10264 21.07242  42.10264 21.07242  0.000000       0.000000 
1 1 1 32 10 1  o 41.31045 14.86112  21.55225       15.70374  21.55225       15.70374  ?              ?         41.31045 14.86112  ?        ?         ?              ?        
1 1 1 32 10 2  o 38.41147 15.23025  16.80235       17.38397  16.80235       17.38397  ?              ?         38.41147 15.23025  ?        ?         ?              ?        
1 1 1 32 10 3  o 30.80326 13.37895  4.426773       15.31599  4.426773       15.31599  ?              ?         30.80326 13.37895  ?        ?         ?              ?        
1 1 1 32 10 4  o 23.07934 11.28176  -24.04029      17.31935  -24.04029      17.31935  ?              ?         23.07934 11.28176  ?        ?         ?              ?        
1 1 1 32 10 5  o 32.44778 13.80488  7.754931       15.70374  7.754931       15.70374  ?              ?         32.44778 13.80488  ?        ?         ?              ?        
1 1 1 32 10 6  o 36.85083 14.63999  15.60680       16.09148  15.60680       16.09148  ?              ?         36.85083 14.63999  ?        ?         ?              ?        
1 1 1 32 10 7  o 29.12808 13.25147  -1.292489      16.96391  -1.292489      16.96391  ?              ?         29.12808 13.25147  ?        ?         ?              ?        
1 1 1 32 10 8  o 24.39248 11.80019  -18.61184      17.67478  -18.61184      17.67478  ?              ?         24.39248 11.80019  ?        ?         ?              ?        
1 1 1 32 11 1  o 26.67905 12.62506  -11.34159      18.03021  -11.34159      18.03021  ?              ?         26.67905 12.62506  ?        ?         ?              ?        
1 1 1 32 11 2  o 46.17627 14.76453  28.66093       15.38061  28.66093       15.38061  ?              ?         46.17627 14.76453  ?        ?         ?              ?        
1 1 1 32 11 3  o 32.87403 13.96500  8.530425       16.02686  8.530425       16.02686  ?              ?         32.87403 13.96500  ?        ?         ?              ?        
1 1 1 32 11 4  o 56.47805 15.73071  44.20311       18.41796  44.20311       18.41796  ?              ?         56.47805 15.73071  ?        ?         ?              ?        
1 1 1 32 11 5  o 37.10938 14.98977  15.63911       17.22241  15.63911       17.22241  ?              ?         37.10938 14.98977  ?        ?         ?              ?        
1 1 1 32 11 6  o 34.40563 14.88248  9.370542       18.80571  9.370542       18.80571  ?              ?         34.40563 14.88248  ?        ?         ?              ?        
1 1 1 32 12 1  o 62.69623 15.39811  53.34747       19.19345  53.34747       19.19345  ?              ?         62.69623 15.39811  ?        ?         ?              ?        
1 1 1 32 12 2  o 35.19658 14.59424  12.47251       16.83466  12.47251       16.83466  ?              ?         35.19658 14.59424  ?        ?         ?              ?        
1 1 1 32 12 3  o 39.03713 14.78653  19.45195       15.86530  19.45195       15.86530  ?              ?         39.03713 14.78653  ?        ?         ?              ?        
1 1 1 32 12 4  o 30.58311 13.76842  2.164918       17.70709  2.164918       17.70709  ?              ?         30.58311 13.76842  ?        ?         ?              ?        
1 1 1 32 12 5  o 36.82578 14.88450  16.70542       16.99622  16.70542       16.99622  ?              ?         36.82578 14.88450  ?        ?         ?              ?        
1 1 1 33 0  1  o 30.48630 18.33124  15.25136       19.71045  15.25136       19.71045  15.25136       19.71045  30.48630 18.33124  30.48630 18.33124  0.000000       0.000000 
1 1 1 33 0  4  o 22.72555 15.67955  -6.753253      22.42468  -6.753253      22.42468  -6.753253      22.42468  22.72555 15.67955  22.72555 15.67955  0.000000       0.000000 
1 1 1 33 0  5  o 18.24483 13.19082  -27.07763      22.13387  -27.07763      22.13387  -27.07763      22.13387  18.24483 13.19082  18.24483 13.19082  0.000000       0.000000 
1 1 1 33 1  0  o 76.30759 17.40032  73.99497       23.10323  73.99497       23.10323  73.99497       23.10323  76.30759 17.40032  76.30759 17.40032  0.000000       0.000000 
1 1 1 33 1  1  o 82.58682 9.722599  75.44902       16.05917  75.44902       16.05917  ?              ?         82.58682 9.722599  ?        ?         ?              ?        
1 1 1 33 1  2  o 40.39547 14.35172  20.00126       14.60512  20.00126       14.60512  ?              ?         40.39547 14.35172  ?        ?         ?              ?        
1 1 1 33 1  3  o 44.78220 15.57677  26.33446       17.12547  26.33446       17.12547  ?              ?         44.78220 15.57677  ?        ?         ?              ?        
1 1 1 33 1  4  o 45.63347 14.87814  27.17457       15.57449  27.17457       15.57449  ?              ?         45.63347 14.87814  ?        ?         ?              ?        
1 1 1 33 1  5  o 23.76586 11.52226  -20.71213      17.12547  -20.71213      17.12547  ?              ?         23.76586 11.52226  ?        ?         ?              ?        
1 1 1 33 1  6  o 74.00320 9.955224  61.26396       14.73437  61.26396       14.73437  ?              ?         74.00320 9.955224  ?        ?         ?              ?        
1 1 1 33 1  7  o 31.38947 13.97805  2.358792       17.80403  2.358792       17.80403  ?              ?         31.38947 13.97805  ?        ?         ?              ?        
1 1 1 33 1  8  o 63.47022 13.87314  51.50566       17.12547  51.50566       17.12547  ?              ?         63.47022 13.87314  ?        ?         ?              ?        
1 1 1 33 1  9  o 67.14172 13.66089  57.25724       17.70709  57.25724       17.70709  ?              ?         67.14172 13.66089  ?        ?         ?              ?        
1 1 1 33 1  10 o 44.71148 15.79781  27.95007       17.67478  27.95007       17.67478  ?              ?         44.71148 15.79781  ?        ?         ?              ?        
1 1 1 33 2  1  f 85.17389 8.953076  79.19724       15.25136  79.19724       15.25136  ?              ?         85.17389 8.953076  ?        ?         ?              ?        
1 1 1 33 2  2  o 32.10685 13.74422  6.171633       15.73605  6.171633       15.73605  ?              ?         32.10685 13.74422  ?        ?         ?              ?        
1 1 1 33 2  3  o 55.98526 13.09138  38.71003       14.41125  38.71003       14.41125  ?              ?         55.98526 13.09138  ?        ?         ?              ?        
1 1 1 33 2  4  f 63.63468 13.16571  49.79313       16.18842  49.79313       16.18842  ?              ?         63.63468 13.16571  ?        ?         ?              ?        
1 1 1 33 2  5  o 83.99433 9.675083  78.42174       16.25304  78.42174       16.25304  ?              ?         83.99433 9.675083  ?        ?         ?              ?        
1 1 1 33 2  6  o 53.93624 14.55087  37.83760       16.05917  37.83760       16.05917  ?              ?         53.93624 14.55087  ?        ?         ?              ?        
1 1 1 33 2  7  o 75.46130 11.49706  66.40160       17.35166  66.40160       17.35166  ?              ?         75.46130 11.49706  ?        ?         ?              ?        
1 1 1 33 2  8  o 36.89400 15.13578  14.79899       17.86865  14.79899       17.86865  ?              ?         36.89400 15.13578  ?        ?         ?              ?        
1 1 1 33 2  9  f 24.89903 11.94722  -15.12212      17.12547  -15.12212      17.12547  ?              ?         24.89903 11.94722  ?        ?         ?              ?        
1 1 1 33 3  0  o 36.07860 19.78179  24.29879       20.16282  24.29879       20.16282  24.29879       20.16282  36.07860 19.78179  36.07860 19.78179  0.000000       0.000000 
1 1 1 33 3  1  o 33.94641 14.36134  8.724298       16.83466  8.724298       16.83466  ?              ?         33.94641 14.36134  ?        ?         ?              ?        
1 1 1 33 3  2  o 33.85091 14.17465  9.273605       16.12379  9.273605       16.12379  ?              ?         33.85091 14.17465  ?        ?         ?              ?        
1 1 1 33 3  3  o 44.10090 15.21788  25.39740       16.31767  25.39740       16.31767  ?              ?         44.10090 15.21788  ?        ?         ?              ?        
1 1 1 33 3  4  o 59.21202 14.56870  45.23710       17.15779  45.23710       17.15779  ?              ?         59.21202 14.56870  ?        ?         ?              ?        
1 1 1 33 3  5  o 70.24973 11.52205  57.19262       16.18842  57.19262       16.18842  ?              ?         70.24973 11.52205  ?        ?         ?              ?        
1 1 1 33 3  6  o 45.16119 15.30420  27.14226       16.47923  27.14226       16.47923  ?              ?         45.16119 15.30420  ?        ?         ?              ?        
1 1 1 33 3  7  o 50.97789 14.92963  34.86488       16.18842  34.86488       16.18842  ?              ?         50.97789 14.92963  ?        ?         ?              ?        
1 1 1 33 3  8  o 38.25711 15.65422  16.96391       19.06421  16.96391       19.06421  ?              ?         38.25711 15.65422  ?        ?         ?              ?        
1 1 1 33 4  0  o 66.69286 18.97694  61.13471       21.90768  61.13471       21.90768  61.13471       21.90768  66.69286 18.97694  66.69286 18.97694  0.000000       0.000000 
1 1 1 33 4  1  f 29.27381 13.28992  -1.809484      16.86698  -1.809484      16.86698  ?              ?         29.27381 13.28992  ?        ?         ?              ?        
1 1 1 33 4  2  o 32.01371 14.19812  2.972723       18.15946  2.972723       18.15946  ?              ?         32.01371 14.19812  ?        ?         ?              ?        
1 1 1 33 4  3  o 76.33926 10.77225  66.33698       16.44692  66.33698       16.44692  ?              ?         76.33926 10.77225  ?        ?         ?              ?        
1 1 1 33 4  4  o 47.27145 15.64546  30.05036       17.22241  30.05036       17.22241  ?              ?         47.27145 15.64546  ?        ?         ?              ?        
1 1 1 33 4  5  o 30.29799 13.79658  -1.809484      18.48259  -1.809484      18.48259  ?              ?         30.29799 13.79658  ?        ?         ?              ?        
1 1 1 33 4  6  o 35.10394 14.92224  10.50147       18.32102  10.50147       18.32102  ?              ?         35.10394 14.92224  ?        ?         ?              ?        
1 1 1 33 4  7  o 50.41081 15.87534  35.64037       17.83634  35.64037       17.83634  ?              ?         50.41081 15.87534  ?        ?         ?              ?        
1 1 1 33 4  8  o 45.53244 16.48683  29.50105       19.35502  29.50105       19.35502  ?              ?         45.53244 16.48683  ?        ?         ?              ?        
1 1 1 33 4  9  o 40.44431 15.06961  21.42300       16.31767  21.42300       16.31767  ?              ?         40.44431 15.06961  ?        ?         ?              ?        
1 1 1 33 5  1  o 53.53068 14.85059  37.57911       16.44692  37.57911       16.44692  ?              ?         53.53068 14.85059  ?        ?         ?              ?        
1 1 1 33 5  2  o 59.05851 13.35975  43.39531       15.41293  43.39531       15.41293  ?              ?         59.05851 13.35975  ?        ?         ?              ?        
1 1 1 33 5  3  o 45.05536 15.96501  27.27151       18.06253  27.27151       18.06253  ?              ?         45.05536 15.96501  ?        ?         ?              ?        
1 1 1 33 5  4  o 30.45893 13.72061  0.2908099      17.61016  0.2908099      17.61016  ?              ?         30.45893 13.72061  ?        ?         ?              ?        
1 1 1 33 5  5  o 76.91592 10.96456  68.24340       16.86698  68.24340       16.86698  ?              ?         76.91592 10.96456  ?        ?         ?              ?        
1 1 1 33 5  6  o 24.12593 11.63870  -17.12547      16.80235  -17.12547      16.80235  ?              ?         24.12593 11.63870  ?        ?         ?              ?        
1 1 1 33 5  7  o 30.59409 13.64572  2.358792       17.02854  2.358792       17.02854  ?              ?         30.59409 13.64572  ?        ?         ?              ?        
1 1 1 33 5  8  o 42.52395 15.52365  24.46035       17.19010  24.46035       17.19010  ?              ?         42.52395 15.52365  ?        ?         ?              ?        
1 1 1 33 5  9  o 35.97095 15.10265  13.92656       18.38565  13.92656       18.38565  ?              ?         35.97095 15.10265  ?        ?         ?              ?        
1 1 1 33 6  1  o 34.51531 14.12086  11.30927       15.50986  11.30927       15.50986  ?              ?         34.51531 14.12086  ?        ?         ?              ?        
1 1 1 33 6  2  o 37.05379 14.68550  15.31599       16.15611  15.31599       16.15611  ?              ?         37.05379 14.68550  ?        ?         ?              ?        
1 1 1 33 6  3  o 35.95366 14.88770  12.79564       17.48091  12.79564       17.48091  ?              ?         35.95366 14.88770  ?        ?         ?              ?        
1 1 1 33 6  4  o 124.2679 7.488594  165.7294       18.61184  165.7294       18.61184  ?              ?         124.2679 7.488594  ?        ?         ?              ?        
1 1 1 33 6  5  o 47.05290 16.03687  31.21360       18.09484  31.21360       18.09484  ?              ?         47.05290 16.03687  ?        ?         ?              ?        
1 1 1 33 6  6  o 41.02144 15.92041  22.10155       18.70877  22.10155       18.70877  ?              ?         41.02144 15.92041  ?        ?         ?              ?        
1 1 1 33 6  7  o 35.66491 14.60534  13.40957       16.60848  13.40957       16.60848  ?              ?         35.66491 14.60534  ?        ?         ?              ?        
1 1 1 33 6  8  o 25.72504 12.29636  -12.89257      17.70709  -12.89257      17.70709  ?              ?         25.72504 12.29636  ?        ?         ?              ?        
1 1 1 33 7  1  o 38.98748 15.14244  18.74108       16.93160  18.74108       16.93160  ?              ?         38.98748 15.14244  ?        ?         ?              ?        
1 1 1 33 7  2  o 24.52186 11.85009  -18.28871      17.64247  -18.28871      17.64247  ?              ?         24.52186 11.85009  ?        ?         ?              ?        
1 1 1 33 7  3  o 30.67861 13.44218  4.297524       15.73605  4.297524       15.73605  ?              ?         30.67861 13.44218  ?        ?         ?              ?        
1 1 1 33 7  4  o 71.03928 11.62142  59.61604       16.51154  59.61604       16.51154  ?              ?         71.03928 11.62142  ?        ?         ?              ?        
1 1 1 33 7  5  o 33.48087 14.61978  7.334872       18.48259  7.334872       18.48259  ?              ?         33.48087 14.61978  ?        ?         ?              ?        
1 1 1 33 7  6  o 31.88798 14.21978  3.715904       18.48259  3.715904       18.48259  ?              ?         31.88798 14.21978  ?        ?         ?              ?        
1 1 1 33 8  1  o 52.33777 14.76440  36.83592       16.12379  36.83592       16.12379  ?              ?         52.33777 14.76440  ?        ?         ?              ?        
1 1 1 33 8  2  o 33.27065 14.42380  7.657995       17.73941  7.657995       17.73941  ?              ?         33.27065 14.42380  ?        ?         ?              ?        
1 1 1 33 8  3  o 78.87624 11.32702  72.96098       17.86865  72.96098       17.86865  ?              ?         78.87624 11.32702  ?        ?         ?              ?        
1 1 1 33 8  4  o 45.59433 16.36445  29.72724       19.03189  29.72724       19.03189  ?              ?         45.59433 16.36445  ?        ?         ?              ?        
1 1 1 33 8  5  o 62.29501 13.82464  50.43937       16.77004  50.43937       16.77004  ?              ?         62.29501 13.82464  ?        ?         ?              ?        
1 1 1 34 1  1  o 74.36151 12.12335  66.40160       18.03021  66.40160       18.03021  ?              ?         74.36151 12.12335  ?        ?         ?              ?        
1 1 1 34 1  2  o 31.01686 13.93797  2.229543       18.06253  2.229543       18.06253  ?              ?         31.01686 13.93797  ?        ?         ?              ?        
1 1 1 34 1  3  o 31.71159 14.09055  4.362149       17.99790  4.362149       17.99790  ?              ?         31.71159 14.09055  ?        ?         ?              ?        
1 1 1 34 1  4  o 51.12426 15.93388  38.03148       18.03021  38.03148       18.03021  ?              ?         51.12426 15.93388  ?        ?         ?              ?        
1 1 1 34 2  1  o 88.12090 9.020340  86.43517       15.89761  86.43517       15.89761  ?              ?         88.12090 9.020340  ?        ?         ?              ?        
1 1 1 34 2  2  o 42.44480 16.02370  25.04197       18.57952  25.04197       18.57952  ?              ?         42.44480 16.02370  ?        ?         ?              ?        
1 1 1 34 2  3  f 30.01694 13.44847  2.261855       16.70542  2.261855       16.70542  ?              ?         30.01694 13.44847  ?        ?         ?              ?        
1 1 1 34 2  4  o 30.74645 13.79077  3.360470       17.61016  3.360470       17.61016  ?              ?         30.74645 13.79077  ?        ?         ?              ?        
1 1 1 34 3  1  o 53.32663 15.66953  40.32565       17.80403  40.32565       17.80403  ?              ?         53.32663 15.66953  ?        ?         ?              ?        
1 1 1 34 3  2  o 24.53234 11.88028  -18.54721      18.09484  -18.54721      18.09484  ?              ?         24.53234 11.88028  ?        ?         ?              ?        
1 1 1 34 4  1  o 34.84136 14.74857  12.56945       17.77172  12.56945       17.77172  ?              ?         34.84136 14.74857  ?        ?         ?              ?        
1 1 1 34 4  2  o 64.64474 13.99109  55.60933       17.57784  55.60933       17.57784  ?              ?         64.64474 13.99109  ?        ?         ?              ?        
1 1 1 34 4  3  o 30.19291 13.34593  4.814519       15.86530  4.814519       15.86530  ?              ?         30.19291 13.34593  ?        ?         ?              ?        
1 1 1 34 4  4  o 35.85275 14.76274  15.67142       17.06085  15.67142       17.06085  ?              ?         35.85275 14.76274  ?        ?         ?              ?        
# 
#END OF REFLECTIONS
